SrFeAsF 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 4 0.13274 0.00000 0.00000 0.00000 0.13274 0.00000 0.00000 0.00000 0.05934 7.53345 0.00000 0.00000 0.00000 7.53345 0.00000 0.00000 0.00000 16.85126 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.471572E+00 0.146955E+00 0.124892E+00 0.332326E+00 0.217758E-01 3 3 3 1 0.566323E+00 0.939608E-01 -0.921136E-01 -0.324425E+00 0.146625E-01 2 2 2 2 0.160570E+00 -0.137614E+00 -0.635874E+00 -0.545501E+00 0.843068E+00 0 0 0 3 0.747685E+00 0.746886E+00 -0.602866E-01 -0.294368E+00 0.455402E-02 0 0 0 4 0.858806E+00 0.127962E+01 -0.408642E-01 -0.264733E+00 0.166177E-02 0 0 0 5 0.948420E+00 0.184625E+01 -0.310557E-01 -0.245035E+00 0.819303E-03 0 0 0 6 0.102732E+01 0.245472E+01 -0.248805E-01 -0.229849E+00 0.462722E-03 0 0 0 7 0.109921E+01 0.310519E+01 -0.206002E-01 -0.217443E+00 0.284263E-03 0 0 0 8 0.116592E+01 0.379632E+01 -0.174581E-01 -0.206975E+00 0.185315E-03 0 0 0 9 0.122856E+01 0.452645E+01 -0.150588E-01 -0.197951E+00 0.126378E-03 0 0 0 10 0.128785E+01 0.529395E+01 -0.131720E-01 -0.190047E+00 0.893220E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.452344E-01 0.698106E-01 0.660067E-01 -0.493026E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87355 3.29839 0.00000 LO COEFFICIENT: l,A,B,C 1 0.80213 4.93154 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07921 0.00000 0.99164 LO COEFFICIENT: l,A,B,C 2 0.97416 0.24599 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 52 :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.499121E+00 0.182161E+00 0.156149E+00 0.388795E+00 0.252616E-01 3 3 3 1 0.523505E+00 -0.224835E+00 -0.137559E+00 -0.365966E+00 0.192606E-01 2 2 2 2 0.697032E-01 -0.952038E-01 -0.119640E+01 -0.155911E+01 0.172671E+01 0 0 0 3 0.867429E+00 0.892791E+00 -0.617132E-01 -0.320026E+00 0.345272E-02 0 0 0 4 0.101207E+01 0.163573E+01 -0.402110E-01 -0.284833E+00 0.114691E-02 0 0 0 5 0.112430E+01 0.241383E+01 -0.300941E-01 -0.262501E+00 0.545214E-03 0 0 0 6 0.122157E+01 0.324423E+01 -0.239091E-01 -0.245623E+00 0.301772E-03 0 0 0 7 0.130943E+01 0.412893E+01 -0.196933E-01 -0.231996E+00 0.183044E-03 0 0 0 8 0.139052E+01 0.506697E+01 -0.166316E-01 -0.220587E+00 0.118307E-03 0 0 0 9 0.146638E+01 0.605658E+01 -0.143108E-01 -0.210804E+00 0.801895E-04 0 0 0 10 0.153802E+01 0.709582E+01 -0.124955E-01 -0.202270E+00 0.564237E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.311517E+00 0.577596E+00 0.981729E+00 0.302236E-01 0 3 0 2 -0.721817E+00 -0.401670E+00 0.180105E+00 0.127677E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.89154 2.84975 0.00000 LO COEFFICIENT: l,A,B,C 0 1.54079 0.00000 -2.46869 LO COEFFICIENT: l,A,B,C 1 0.88425 3.36514 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99708 0.05809 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97865 0.00000 0.09450 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 66 :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.534640E+00 0.499159E+00 0.827421E-01 -0.270252E+00 0.859286E-01 4 4 4 1 0.219260E+00 -0.301241E+00 -0.306372E+00 -0.426481E+00 0.138556E+00 2 2 2 2 -0.492192E+00 0.448022E-02 0.154555E+00 0.376096E+00 0.348268E-01 1 1 1 3 0.722721E+00 0.614428E+00 -0.756902E-01 -0.321426E+00 0.747789E-02 0 0 0 4 0.869595E+00 0.124614E+01 -0.446256E-01 -0.277600E+00 0.192920E-02 0 0 0 5 0.973678E+00 0.188267E+01 -0.325095E-01 -0.253666E+00 0.854463E-03 0 0 0 6 0.106149E+01 0.255440E+01 -0.255192E-01 -0.236427E+00 0.457823E-03 0 0 0 7 0.113983E+01 0.326647E+01 -0.208841E-01 -0.222829E+00 0.272791E-03 0 0 0 8 0.121166E+01 0.401942E+01 -0.175695E-01 -0.211594E+00 0.174414E-03 0 0 0 9 0.127860E+01 0.481251E+01 -0.150808E-01 -0.202040E+00 0.117392E-03 0 0 0 10 0.134165E+01 0.564452E+01 -0.131460E-01 -0.193750E+00 0.822045E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.172749E+00 0.240141E+00 0.473625E+00 -0.253366E+00 0 3 0 1 -0.132708E+00 -0.629437E+00 0.902840E+00 0.159829E+00 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.46688 -3.01676 0.00000 LO COEFFICIENT: l,A,B,C 0 0.27206 0.00000 0.84201 LO COEFFICIENT: l,A,B,C 1 0.96630 0.69155 0.00000 LO COEFFICIENT: l,A,B,C 1 0.38596 0.00000 0.63768 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 3 = 66 :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.128897E+00 0.140136E+00 0.668639E+00 0.714414E+00 0.756271E+00 1 1 1 1 0.117520E-01 -0.289242E+00 -0.627688E+00 -0.361682E+00 0.808395E+00 0 0 0 2 0.698214E+00 0.483575E+00 -0.789574E-01 -0.320780E+00 0.812554E-02 0 0 0 3 0.823096E+00 0.976233E+00 -0.505922E-01 -0.285723E+00 0.261550E-02 0 0 0 4 0.921792E+00 0.151573E+01 -0.372409E-01 -0.262783E+00 0.119685E-02 0 0 0 5 0.100821E+01 0.210827E+01 -0.291527E-01 -0.245228E+00 0.639490E-03 0 0 0 6 0.108666E+01 0.275199E+01 -0.237053E-01 -0.230991E+00 0.375937E-03 0 0 0 7 0.115926E+01 0.344408E+01 -0.197984E-01 -0.219065E+00 0.236403E-03 0 0 0 8 0.122724E+01 0.418186E+01 -0.168726E-01 -0.208855E+00 0.156436E-03 0 0 0 9 0.129145E+01 0.496290E+01 -0.146096E-01 -0.199971E+00 0.107779E-03 0 0 0 10 0.135248E+01 0.578508E+01 -0.128144E-01 -0.192142E+00 0.767361E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.550464E+00 0.337984E+00 0.396878E+00 0.792444E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.98624 0.19012 0.00000 LO COEFFICIENT: l,A,B,C 0 0.89777 0.00000 0.21022 LO COEFFICIENT: l,A,B,C 1 0.99986 0.01872 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 4 = 52 CPTIME ATPAR = 0.3 R-MT= 2.3900000 2.1200000 2.3200000 2.3200000 FRACTIONAL VOLUME WITHIN MT= 0.0597947 0.0417327 0.0546931 0.0546931 ONE/UNIT CELL VOLUME= 0.104563530E-02 LATTICE CONSTANTS ARE: 7.53345 7.53345 16.85126 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.02078 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= -0.03630 2. WAVE= 0 0 1 TAUP= 1.00000 WARPING= -0.03630 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.00948 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.00948 K= -1 0 0 IND= 4 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 -1 IND= 8 1. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00393 2. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.00393 3. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.00393 4. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00393 5. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.00393 6. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.00393 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.00393 8. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00393 K= 0 0 -3 IND= 2 1. WAVE= 0 0 -3 TAUP= 1.00000 WARPING= 0.00628 2. WAVE= 0 0 3 TAUP= 1.00000 WARPING= 0.00628 K= -1 0 -2 IND= 8 1. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= -0.02316 2. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= 0.02316 3. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= 0.02316 4. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= -0.02316 5. WAVE= 1 0 2 TAUP= 1.00000 WARPING= -0.02316 6. WAVE= -1 0 2 TAUP= -1.00000 WARPING= 0.02316 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= 0.02316 8. WAVE= 0 1 2 TAUP= 1.00000 WARPING= -0.02316 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00174 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00174 3. WAVE= -1 1 0 TAUP= -1.00000 WARPING= 0.00174 4. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= 0.00174 K= -1 -1 -1 IND= 8 Matrix size 969 allocate HS 7.2 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 969 128 allocate hpanel 0.9 MB dimensions 969 128 allocate spanelus 0.9 MB dimensions 969 128 allocate slen 0.9 MB dimensions 969 128 allocate x2 0.9 MB dimensions 969 128 allocate legendre 12.3 MB dimensions 969 13 128 allocate al,bl (row) 0.3 MB dimensions 969 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 969 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4332.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1568.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 635.151 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.266 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 969 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4839017 -3.4839017 -3.4791941 -3.4791941 -3.4732804 -3.4722650 -2.0988859 -2.0988192 -2.0979669 -2.0979384 -2.0978413 -2.0978413 -2.0977875 -2.0977875 -2.0965877 -2.0965801 -2.0872213 -2.0826217 -1.3187508 -1.2843616 -0.7668924 -0.7668924 -0.7626621 -0.7591511 -0.7591511 -0.7488428 -0.4060024 -0.3169792 0.0156868 0.0183445 0.0183445 0.0391962 0.1087281 0.1087281 0.1355596 0.1761382 0.2072970 0.2072970 0.2522767 0.2774296 0.2774296 0.3558004 0.3926448 0.3947944 0.4222043 0.4222043 0.4386400 0.5191837 0.6254676 0.6254676 0.6770752 0.6781862 0.7129136 0.7231587 0.8581759 0.8863598 0.9141665 0.9265023 0.9314562 0.9534310 0.9534310 0.9553741 0.9752423 0.9752423 1.0668414 1.0668414 1.0900002 1.1743888 1.2648311 1.2648311 1.2707939 1.3248438 1.4000639 1.4472409 1.4522326 1.4522326 1.4640658 1.4640658 1.5429535 1.6150121 1.6232036 1.7366678 1.7366678 1.7552019 1.8074458 1.8136719 1.8136719 1.8223258 1.8752946 1.9959640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 965 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 965 128 allocate hpanel 0.9 MB dimensions 965 128 allocate spanelus 0.9 MB dimensions 965 128 allocate slen 0.9 MB dimensions 965 128 allocate x2 0.9 MB dimensions 965 128 allocate legendre 12.3 MB dimensions 965 13 128 allocate al,bl (row) 0.3 MB dimensions 965 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 965 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4279.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1633.877 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 640.736 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.526 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.00000 0.08333 2 MATRIX SIZE 965 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4839016 -3.4839016 -3.4791939 -3.4791939 -3.4732783 -3.4722650 -2.0988816 -2.0988177 -2.0979662 -2.0979380 -2.0978371 -2.0978371 -2.0977717 -2.0977717 -2.0965871 -2.0965542 -2.0872205 -2.0826221 -1.3187505 -1.2843614 -0.7668921 -0.7668921 -0.7627326 -0.7591501 -0.7591501 -0.7487594 -0.4060680 -0.3168631 0.0151078 0.0183401 0.0183401 0.0391878 0.1087472 0.1087472 0.1366323 0.1756968 0.2072487 0.2072487 0.2522771 0.2774749 0.2774749 0.3559131 0.3930751 0.3947948 0.4222238 0.4222238 0.4386403 0.5177408 0.6253865 0.6253865 0.6758595 0.6808920 0.7135241 0.7239022 0.8546434 0.8862295 0.9144970 0.9266760 0.9337655 0.9519345 0.9535051 0.9535051 0.9758230 0.9758230 1.0659406 1.0659406 1.0876398 1.1804785 1.2653262 1.2653262 1.2653488 1.3352249 1.4003227 1.4463785 1.4510048 1.4510048 1.4656108 1.4656108 1.5412277 1.6157794 1.6174843 1.7353457 1.7353457 1.7575676 1.8084398 1.8132828 1.8132828 1.8229116 1.8697699 1.9690505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4265.911 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1518.375 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 659.920 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.083 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.00000 0.16667 3 MATRIX SIZE 964 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4838997 -3.4838997 -3.4791938 -3.4791938 -3.4732780 -3.4722658 -2.0988818 -2.0988116 -2.0979598 -2.0979321 -2.0978229 -2.0978229 -2.0977860 -2.0977860 -2.0966308 -2.0965504 -2.0872194 -2.0826231 -1.3187506 -1.2843611 -0.7668913 -0.7668913 -0.7629375 -0.7591501 -0.7591501 -0.7485373 -0.4062465 -0.3165470 0.0135542 0.0183289 0.0183289 0.0391634 0.1088000 0.1088000 0.1396479 0.1743680 0.2071221 0.2071221 0.2522765 0.2775929 0.2775929 0.3562092 0.3942396 0.3947933 0.4222531 0.4222531 0.4386706 0.5139209 0.6251736 0.6251736 0.6727531 0.6882623 0.7149840 0.7261543 0.8454894 0.8858773 0.9139895 0.9271544 0.9403883 0.9436297 0.9536847 0.9536847 0.9774563 0.9774563 1.0634032 1.0634032 1.0808598 1.1958632 1.2582061 1.2666545 1.2666545 1.3574869 1.4010837 1.4440062 1.4491696 1.4491696 1.4681726 1.4681726 1.5331221 1.6067090 1.6178017 1.7328643 1.7328643 1.7642246 1.8043250 1.8107378 1.8107378 1.8245332 1.8547834 1.9356786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3640.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1648.534 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 636.592 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.636 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.00000 0.25000 4 MATRIX SIZE 956 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4838993 -3.4838993 -3.4791933 -3.4791933 -3.4732779 -3.4722679 -2.0988824 -2.0987740 -2.0979453 -2.0979228 -2.0978409 -2.0978409 -2.0977751 -2.0977751 -2.0966289 -2.0965806 -2.0872175 -2.0826246 -1.3187504 -1.2843605 -0.7668911 -0.7668911 -0.7632057 -0.7591460 -0.7591460 -0.7482464 -0.4064894 -0.3161149 0.0115027 0.0183138 0.0183138 0.0391325 0.1088724 0.1088724 0.1441031 0.1721480 0.2069367 0.2069367 0.2522813 0.2777595 0.2777595 0.3566200 0.3947925 0.3958999 0.4223023 0.4223023 0.4386754 0.5089434 0.6248649 0.6248649 0.6689012 0.6982949 0.7166310 0.7299289 0.8338316 0.8854357 0.9090399 0.9277959 0.9358975 0.9504357 0.9539558 0.9539558 0.9797472 0.9797472 1.0598761 1.0598761 1.0706012 1.2107085 1.2626273 1.2684109 1.2684109 1.3814093 1.4022376 1.4406793 1.4486470 1.4486470 1.4693819 1.4693819 1.5138779 1.6028738 1.6205847 1.7321369 1.7321369 1.7739156 1.7866399 1.8039956 1.8039956 1.8268784 1.8293537 1.9267670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5898.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1769.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 983.040 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.400 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.00000 0.33333 5 MATRIX SIZE 960 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4838994 -3.4838994 -3.4791944 -3.4791944 -3.4732786 -3.4722681 -2.0989289 -2.0987775 -2.0979445 -2.0979232 -2.0978497 -2.0978497 -2.0977834 -2.0977834 -2.0966392 -2.0965801 -2.0872159 -2.0826267 -1.3187501 -1.2843609 -0.7668959 -0.7668959 -0.7634638 -0.7591460 -0.7591460 -0.7479651 -0.4067302 -0.3156847 0.0095239 0.0182966 0.0182966 0.0391010 0.1089405 0.1089405 0.1493773 0.1690221 0.2067565 0.2067565 0.2522823 0.2779179 0.2779179 0.3570422 0.3947772 0.3976479 0.4223438 0.4223438 0.4386732 0.5041698 0.6245591 0.6245591 0.6653556 0.7081936 0.7179895 0.7350228 0.8226337 0.8849795 0.8987993 0.9284086 0.9325489 0.9542147 0.9542147 0.9623138 0.9822447 0.9822447 1.0561638 1.0561638 1.0584359 1.2150506 1.2701044 1.2701044 1.2867500 1.3972771 1.4035874 1.4372127 1.4500714 1.4500714 1.4683755 1.4683755 1.4894909 1.6091387 1.6232001 1.7350958 1.7350958 1.7575862 1.7843959 1.7930752 1.7930752 1.8033233 1.8290935 1.9352621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4976.896 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1690.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 1531.353 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.324 Mflops TIME HAMILT (CPU) = 2.0, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.00000 0.41667 6 MATRIX SIZE 964 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4838994 -3.4838994 -3.4791944 -3.4791944 -3.4732791 -3.4722681 -2.0989315 -2.0987748 -2.0979425 -2.0979228 -2.0978599 -2.0978599 -2.0977876 -2.0977876 -2.0966393 -2.0966248 -2.0872147 -2.0826279 -1.3187499 -1.2843609 -0.7668963 -0.7668963 -0.7636471 -0.7591454 -0.7591454 -0.7477651 -0.4069053 -0.3153699 0.0081182 0.0182838 0.0182838 0.0390781 0.1089926 0.1089926 0.1548736 0.1650516 0.2066249 0.2066249 0.2522830 0.2780336 0.2780336 0.3573532 0.3947750 0.3989838 0.4223739 0.4223739 0.4386719 0.5007712 0.6243348 0.6243348 0.6629282 0.7151818 0.7188535 0.7401508 0.8144915 0.8846538 0.8888948 0.9288508 0.9316414 0.9544155 0.9544155 0.9732100 0.9841958 0.9841958 1.0473577 1.0533318 1.0533318 1.2144943 1.2713023 1.2713023 1.3217648 1.3903940 1.4047523 1.4345322 1.4529649 1.4529649 1.4655766 1.4655766 1.4760018 1.6210082 1.6250986 1.7272562 1.7414463 1.7414463 1.7807445 1.7807445 1.7868948 1.7927728 1.8308208 1.9455985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 980 allocate HS 7.3 MB allocate Z 7.5 MB allocate spanel 1.0 MB dimensions 980 128 allocate hpanel 1.0 MB dimensions 980 128 allocate spanelus 1.0 MB dimensions 980 128 allocate slen 1.0 MB dimensions 980 128 allocate x2 1.0 MB dimensions 980 128 allocate legendre 12.4 MB dimensions 980 13 128 allocate al,bl (row) 0.3 MB dimensions 980 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 980 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5228.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1845.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 853.689 Mflops Seclr4(Backtransform (CPU)) : 0.100 216.090 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.00000 0.50000 7 MATRIX SIZE 980 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4839003 -3.4839003 -3.4791961 -3.4791961 -3.4732794 -3.4722700 -2.0989917 -2.0987857 -2.0979977 -2.0979952 -2.0978850 -2.0978850 -2.0978049 -2.0978049 -2.0966808 -2.0966426 -2.0872148 -2.0826287 -1.3187499 -1.2843629 -0.7669061 -0.7669061 -0.7637188 -0.7591499 -0.7591499 -0.7476928 -0.4069692 -0.3152554 0.0076111 0.0182758 0.0182758 0.0390655 0.1090097 0.1090097 0.1594619 0.1610059 0.2065694 0.2065694 0.2522633 0.2780724 0.2780724 0.3574650 0.3947453 0.3994869 0.4223827 0.4223827 0.4386712 0.4995411 0.6242489 0.6242489 0.6620481 0.7176510 0.7191463 0.7424555 0.8114583 0.8844919 0.8848601 0.9289145 0.9314651 0.9544835 0.9544835 0.9780641 0.9849164 0.9849164 1.0423822 1.0522556 1.0522556 1.2139689 1.2717234 1.2717234 1.3531184 1.3663332 1.4052293 1.4334512 1.4549907 1.4549907 1.4634989 1.4634989 1.4744610 1.6257362 1.6283775 1.7126929 1.7459610 1.7459610 1.7739967 1.7739967 1.7813786 1.7959787 1.8310289 1.9498209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4930.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1584.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 591.669 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.792 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.03571 0.00000 8 MATRIX SIZE 961 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4838863 -3.4838857 -3.4792089 -3.4792084 -3.4732769 -3.4722678 -2.0988624 -2.0988040 -2.0979388 -2.0978989 -2.0978424 -2.0978384 -2.0977866 -2.0977832 -2.0965655 -2.0965620 -2.0871825 -2.0826124 -1.3186953 -1.2845287 -0.7671337 -0.7668415 -0.7624745 -0.7596028 -0.7591485 -0.7485804 -0.4054617 -0.3168115 0.0158005 0.0185667 0.0187544 0.0393461 0.1079208 0.1083549 0.1367225 0.1764789 0.2065802 0.2073500 0.2527697 0.2757251 0.2769840 0.3558785 0.3926996 0.3943558 0.4192557 0.4197058 0.4418743 0.5201118 0.6161093 0.6249835 0.6793741 0.6836873 0.7192936 0.7250684 0.8583913 0.8860643 0.9084978 0.9203938 0.9292671 0.9422751 0.9577297 0.9600321 0.9742165 0.9895515 1.0665309 1.0694175 1.0902062 1.1792904 1.2420263 1.2635989 1.2910271 1.3236476 1.4008157 1.4232751 1.4459809 1.4564028 1.4593016 1.4908424 1.5546271 1.6144266 1.6277138 1.7375715 1.7380555 1.7548142 1.7837341 1.8144447 1.8195463 1.8365379 1.8757818 1.9955461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4945.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1589.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 690.137 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.225 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.03571 0.08333 9 MATRIX SIZE 962 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838862 -3.4838854 -3.4792095 -3.4792083 -3.4732754 -3.4722675 -2.0988920 -2.0988037 -2.0979526 -2.0979308 -2.0978289 -2.0978252 -2.0977891 -2.0977761 -2.0965792 -2.0965565 -2.0871819 -2.0826128 -1.3186951 -1.2845293 -0.7671437 -0.7668420 -0.7625409 -0.7595996 -0.7591488 -0.7485006 -0.4055255 -0.3166991 0.0152730 0.0185629 0.0187135 0.0393373 0.1079730 0.1083742 0.1377315 0.1760209 0.2065564 0.2073054 0.2527657 0.2757666 0.2770285 0.3559836 0.3931187 0.3943474 0.4192697 0.4197263 0.4418832 0.5186687 0.6161633 0.6249074 0.6784686 0.6862976 0.7195360 0.7258452 0.8548899 0.8856847 0.9083462 0.9209194 0.9310554 0.9403163 0.9576565 0.9611392 0.9748243 0.9883834 1.0660136 1.0684372 1.0878944 1.1847016 1.2415004 1.2640613 1.2858021 1.3352206 1.4007745 1.4228242 1.4449186 1.4575003 1.4610050 1.4900544 1.5519762 1.6150671 1.6222282 1.7351853 1.7352176 1.7588812 1.7876061 1.8134595 1.8199714 1.8309140 1.8748943 1.9686947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 965 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 965 128 allocate hpanel 0.9 MB dimensions 965 128 allocate spanelus 0.9 MB dimensions 965 128 allocate slen 0.9 MB dimensions 965 128 allocate x2 0.9 MB dimensions 965 128 allocate legendre 12.3 MB dimensions 965 13 128 allocate al,bl (row) 0.3 MB dimensions 965 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 965 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3744.301 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1549.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 599.088 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.806 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.03571 0.16667 10 MATRIX SIZE 965 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838866 -3.4838847 -3.4792100 -3.4792082 -3.4732747 -3.4722698 -2.0988997 -2.0987949 -2.0979498 -2.0979308 -2.0978346 -2.0978241 -2.0978042 -2.0977919 -2.0966259 -2.0965486 -2.0871807 -2.0826143 -1.3186953 -1.2845291 -0.7671612 -0.7668423 -0.7627305 -0.7595872 -0.7591468 -0.7482951 -0.4056997 -0.3163919 0.0138176 0.0185521 0.0186449 0.0393121 0.1081058 0.1084256 0.1405889 0.1746544 0.2064890 0.2071688 0.2527667 0.2758785 0.2771496 0.3562629 0.3942560 0.3943516 0.4192929 0.4197819 0.4418924 0.5148685 0.6161406 0.6246828 0.6766490 0.6929596 0.7201614 0.7282047 0.8458178 0.8847647 0.9065121 0.9223891 0.9337642 0.9381563 0.9574358 0.9637518 0.9764861 0.9860528 1.0644710 1.0657235 1.0812559 1.1972531 1.2431560 1.2652928 1.2798303 1.3582442 1.4004191 1.4224049 1.4434139 1.4599578 1.4642427 1.4878151 1.5412000 1.6117378 1.6172355 1.7306909 1.7310068 1.7679008 1.7934586 1.8094668 1.8150518 1.8218035 1.8657067 1.9367478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 965 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 965 128 allocate hpanel 0.9 MB dimensions 965 128 allocate spanelus 0.9 MB dimensions 965 128 allocate slen 0.9 MB dimensions 965 128 allocate x2 0.9 MB dimensions 965 128 allocate legendre 12.3 MB dimensions 965 13 128 allocate al,bl (row) 0.3 MB dimensions 965 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 965 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4279.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1523.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 950.933 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.806 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.03571 0.25000 11 MATRIX SIZE 965 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838859 -3.4838842 -3.4792099 -3.4792082 -3.4732748 -3.4722710 -2.0989126 -2.0987868 -2.0979496 -2.0979436 -2.0978608 -2.0978471 -2.0977944 -2.0977841 -2.0966374 -2.0965778 -2.0871791 -2.0826158 -1.3186950 -1.2845291 -0.7671842 -0.7668447 -0.7629755 -0.7595723 -0.7591461 -0.7480206 -0.4059359 -0.3159721 0.0118562 0.0185364 0.0185917 0.0392804 0.1082696 0.1084963 0.1448451 0.1723769 0.2064039 0.2069854 0.2527666 0.2760344 0.2773169 0.3566539 0.3943338 0.3958909 0.4193315 0.4198549 0.4419210 0.5099460 0.6158191 0.6243806 0.6745352 0.7019913 0.7209565 0.7321813 0.8342220 0.8836071 0.9004033 0.9242841 0.9304249 0.9444447 0.9571517 0.9675130 0.9788862 0.9844730 1.0619242 1.0622286 1.0712144 1.2058450 1.2572532 1.2669150 1.2772961 1.3824286 1.3994632 1.4233773 1.4435749 1.4623547 1.4665541 1.4844470 1.5190444 1.6069728 1.6198964 1.7286127 1.7288860 1.7792022 1.7924053 1.7941720 1.8011117 1.8229754 1.8397945 1.9305600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1584.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 594.642 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.902 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.03571 0.33333 12 MATRIX SIZE 961 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838859 -3.4838844 -3.4792097 -3.4792085 -3.4732750 -3.4722711 -2.0989134 -2.0987777 -2.0979486 -2.0979286 -2.0978582 -2.0978502 -2.0977857 -2.0977849 -2.0966328 -2.0965730 -2.0871774 -2.0826175 -1.3186948 -1.2845289 -0.7672079 -0.7668466 -0.7632070 -0.7595596 -0.7591457 -0.7477527 -0.4061703 -0.3155536 0.0099474 0.0185196 0.0185566 0.0392492 0.1084160 0.1085657 0.1499320 0.1692132 0.2063186 0.2068039 0.2527712 0.2761905 0.2774787 0.3570587 0.3943332 0.3975980 0.4193659 0.4199310 0.4419332 0.5052610 0.6152508 0.6240762 0.6726202 0.7108890 0.7217727 0.7375638 0.8230742 0.8825447 0.8904835 0.9261354 0.9283832 0.9507860 0.9568390 0.9733563 0.9815128 0.9842050 1.0579392 1.0593194 1.0599053 1.2065755 1.2684697 1.2755602 1.2878241 1.3981700 1.3983219 1.4258749 1.4471189 1.4640068 1.4657175 1.4804716 1.4928577 1.6095736 1.6226421 1.7296808 1.7306614 1.7673357 1.7852051 1.7888863 1.7907352 1.8127954 1.8250387 1.9391429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4976.896 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1722.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1047.768 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.092 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.03571 0.41667 13 MATRIX SIZE 964 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838858 -3.4838843 -3.4792101 -3.4792088 -3.4732756 -3.4722716 -2.0989140 -2.0987719 -2.0979459 -2.0979283 -2.0978673 -2.0978600 -2.0977955 -2.0977882 -2.0966312 -2.0966221 -2.0871761 -2.0826187 -1.3186945 -1.2845288 -0.7672271 -0.7668469 -0.7633703 -0.7595510 -0.7591445 -0.7475629 -0.4063408 -0.3152473 0.0085854 0.0185069 0.0185356 0.0392254 0.1085143 0.1086168 0.1552904 0.1652268 0.2062530 0.2066710 0.2527657 0.2762992 0.2775958 0.3573578 0.3943301 0.3988966 0.4193883 0.4199811 0.4419443 0.5019441 0.6147196 0.6238527 0.6713101 0.7168885 0.7226602 0.7429562 0.8149544 0.8812188 0.8818236 0.9274325 0.9276170 0.9542910 0.9566023 0.9806022 0.9835823 0.9846879 1.0485726 1.0548894 1.0580315 1.2053223 1.2695598 1.2760255 1.3239092 1.3920792 1.3971180 1.4286183 1.4537214 1.4594150 1.4649382 1.4768590 1.4794383 1.6160687 1.6250397 1.7244348 1.7364159 1.7520474 1.7754535 1.7758695 1.7949322 1.7996323 1.8259975 1.9487944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 968 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 968 128 allocate hpanel 0.9 MB dimensions 968 128 allocate spanelus 0.9 MB dimensions 968 128 allocate slen 0.9 MB dimensions 968 128 allocate x2 0.9 MB dimensions 968 128 allocate legendre 12.3 MB dimensions 968 13 128 allocate al,bl (row) 0.3 MB dimensions 968 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 968 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5039.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1744.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 882.763 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.830 Mflops TIME HAMILT (CPU) = 1.9, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.03571 0.50000 14 MATRIX SIZE 968 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4838863 -3.4838851 -3.4792104 -3.4792089 -3.4732758 -3.4722730 -2.0989242 -2.0987756 -2.0979466 -2.0979290 -2.0978719 -2.0978661 -2.0978051 -2.0978012 -2.0966346 -2.0966295 -2.0871758 -2.0826193 -1.3186945 -1.2845293 -0.7672356 -0.7668472 -0.7634318 -0.7595491 -0.7591458 -0.7474943 -0.4064030 -0.3151357 0.0080941 0.0184997 0.0185274 0.0392139 0.1085478 0.1086353 0.1600757 0.1609344 0.2062268 0.2066152 0.2527656 0.2763377 0.2776396 0.3574654 0.3943271 0.3993875 0.4193972 0.4199990 0.4419477 0.5007471 0.6145053 0.6237687 0.6708437 0.7187271 0.7232703 0.7453655 0.8119571 0.8774170 0.8815657 0.9274324 0.9279055 0.9552818 0.9565093 0.9835830 0.9843670 0.9857311 1.0437614 1.0537357 1.0573376 1.2047307 1.2699495 1.2761312 1.3556047 1.3685651 1.3967232 1.4298484 1.4549978 1.4582445 1.4652848 1.4752738 1.4776274 1.6197072 1.6264579 1.7158830 1.7406936 1.7538373 1.7689275 1.7699101 1.7878161 1.8030591 1.8263390 1.9527650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4778.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1686.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 785.466 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.612 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.07143 0.00000 15 MATRIX SIZE 951 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4838438 -3.4838396 -3.4792569 -3.4792511 -3.4732650 -3.4722761 -2.0988882 -2.0987568 -2.0979132 -2.0978989 -2.0978216 -2.0978164 -2.0977895 -2.0977743 -2.0965465 -2.0965383 -2.0870677 -2.0825862 -1.3185280 -1.2850282 -0.7677351 -0.7666910 -0.7620476 -0.7607990 -0.7591453 -0.7479544 -0.4038468 -0.3163277 0.0161816 0.0192326 0.0199196 0.0397801 0.1058582 0.1072466 0.1397717 0.1774530 0.2045150 0.2075273 0.2542151 0.2707349 0.2756694 0.3559946 0.3927865 0.3930761 0.4131171 0.4133689 0.4485752 0.5225403 0.5970900 0.6235471 0.6851102 0.6923472 0.7311847 0.7369966 0.8589692 0.8851911 0.8917330 0.9079591 0.9242923 0.9323354 0.9648211 0.9706243 0.9711211 1.0111902 1.0661560 1.0767433 1.0906629 1.1926126 1.2161582 1.2602335 1.3082470 1.3200272 1.3959003 1.4036620 1.4358413 1.4466697 1.4678346 1.5266463 1.5818753 1.6123060 1.6395335 1.7408629 1.7421863 1.7539097 1.7573402 1.8122821 1.8161633 1.8589267 1.8765142 1.9946602 1.9987538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5843.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1593.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 624.932 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.066 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.07143 0.08333 16 MATRIX SIZE 957 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838439 -3.4838395 -3.4792568 -3.4792516 -3.4732655 -3.4722764 -2.0989017 -2.0987625 -2.0979327 -2.0979237 -2.0978370 -2.0978206 -2.0978039 -2.0977753 -2.0965725 -2.0965354 -2.0870675 -2.0825867 -1.3185279 -1.2850282 -0.7677501 -0.7666964 -0.7621126 -0.7607802 -0.7591445 -0.7478889 -0.4039057 -0.3162245 0.0157654 0.0192296 0.0198137 0.0397714 0.1059743 0.1072629 0.1406309 0.1769495 0.2045713 0.2074729 0.2542116 0.2707728 0.2757153 0.3560904 0.3929652 0.3932787 0.4131488 0.4133763 0.4485795 0.5211106 0.5973532 0.6234601 0.6843991 0.6949780 0.7320691 0.7367867 0.8555789 0.8839831 0.8908433 0.9094785 0.9229267 0.9345073 0.9646135 0.9715964 0.9717531 1.0093001 1.0664924 1.0755743 1.0884992 1.1948154 1.2189029 1.2606026 1.2984451 1.3356401 1.3938380 1.4058833 1.4342788 1.4493583 1.4692393 1.5252191 1.5767040 1.6129716 1.6349063 1.7339656 1.7352450 1.7623511 1.7661892 1.8122616 1.8137549 1.8438828 1.8881587 1.9674017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4915.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1669.313 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 601.861 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.360 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.07143 0.16667 17 MATRIX SIZE 960 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838442 -3.4838399 -3.4792566 -3.4792515 -3.4732644 -3.4722781 -2.0989011 -2.0987627 -2.0979330 -2.0979248 -2.0978544 -2.0978328 -2.0978026 -2.0977832 -2.0965968 -2.0965330 -2.0870663 -2.0825881 -1.3185279 -1.2850281 -0.7677915 -0.7666971 -0.7622783 -0.7607362 -0.7591442 -0.7477117 -0.4040659 -0.3159427 0.0145656 0.0192176 0.0196145 0.0397465 0.1062682 0.1073121 0.1430953 0.1754516 0.2047244 0.2073301 0.2542132 0.2708749 0.2758423 0.3563340 0.3929991 0.3943261 0.4132510 0.4133935 0.4486044 0.5173954 0.5977841 0.6232376 0.6838602 0.7009072 0.7346234 0.7364009 0.8467681 0.8812928 0.8874335 0.9131747 0.9206298 0.9395461 0.9640099 0.9735503 0.9740438 1.0048760 1.0673410 1.0723805 1.0822896 1.1956596 1.2326249 1.2615979 1.2896426 1.3600744 1.3901273 1.4103657 1.4320836 1.4548733 1.4728866 1.5212393 1.5592803 1.6145301 1.6263902 1.7260585 1.7268373 1.7756858 1.7771702 1.8065192 1.8119151 1.8243712 1.8862398 1.9401262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3697.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1584.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 591.669 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.880 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.07143 0.25000 18 MATRIX SIZE 961 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838445 -3.4838393 -3.4792570 -3.4792517 -3.4732647 -3.4722795 -2.0989020 -2.0987557 -2.0979325 -2.0979287 -2.0978590 -2.0978407 -2.0978114 -2.0977874 -2.0966220 -2.0965566 -2.0870646 -2.0825898 -1.3185279 -1.2850280 -0.7678501 -0.7666976 -0.7624823 -0.7606917 -0.7591429 -0.7474753 -0.4042832 -0.3155582 0.0128665 0.0192030 0.0194595 0.0397131 0.1066243 0.1073799 0.1468290 0.1730272 0.2049291 0.2071435 0.2542096 0.2710110 0.2760146 0.3566744 0.3930009 0.3958398 0.4133840 0.4134197 0.4486452 0.5126884 0.5978164 0.6229401 0.6841329 0.7081272 0.7354782 0.7395964 0.8353780 0.8783976 0.8806188 0.9174755 0.9188762 0.9461327 0.9631579 0.9761987 0.9769062 1.0005837 1.0678859 1.0682848 1.0729719 1.1926836 1.2589238 1.2628829 1.2845693 1.3853439 1.3865008 1.4157568 1.4311821 1.4612015 1.4775305 1.5153846 1.5303216 1.6138307 1.6217839 1.7218933 1.7233481 1.7784320 1.7873574 1.7971573 1.8071171 1.8111583 1.8571255 1.9414685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4213.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1638.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 604.948 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.509 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.07143 0.33333 19 MATRIX SIZE 960 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838446 -3.4838394 -3.4792564 -3.4792522 -3.4732650 -3.4722805 -2.0989068 -2.0987553 -2.0979262 -2.0979204 -2.0978691 -2.0978483 -2.0978044 -2.0977862 -2.0966225 -2.0965692 -2.0870630 -2.0825914 -1.3185276 -1.2850279 -0.7679095 -0.7667008 -0.7626671 -0.7606564 -0.7591426 -0.7472433 -0.4044989 -0.3151745 0.0111654 0.0191870 0.0193666 0.0396800 0.1069382 0.1074466 0.1513882 0.1697680 0.2051247 0.2069570 0.2542127 0.2711457 0.2761821 0.3570254 0.3930011 0.3974198 0.4134436 0.4135199 0.4486838 0.5083052 0.5973714 0.6226389 0.6847903 0.7147079 0.7354977 0.7456685 0.8243689 0.8714436 0.8760320 0.9178658 0.9213363 0.9527843 0.9622191 0.9790299 0.9791397 0.9991287 1.0617531 1.0631657 1.0694038 1.1890665 1.2640849 1.2817921 1.2932591 1.3835917 1.4029154 1.4213629 1.4332006 1.4673677 1.4819312 1.4978263 1.5087909 1.6079624 1.6234674 1.7217109 1.7262500 1.7674303 1.7774442 1.7912272 1.8055725 1.8102891 1.8310547 1.9501678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1664.102 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1152.907 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.928 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.07143 0.41667 20 MATRIX SIZE 959 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838446 -3.4838394 -3.4792560 -3.4792523 -3.4732649 -3.4722805 -2.0989006 -2.0987513 -2.0979280 -2.0979195 -2.0978778 -2.0978539 -2.0977990 -2.0977845 -2.0966219 -2.0965751 -2.0870617 -2.0825923 -1.3185273 -1.2850278 -0.7679541 -0.7667014 -0.7627918 -0.7606361 -0.7591420 -0.7470759 -0.4046559 -0.3148937 0.0099356 0.0191753 0.0193193 0.0396567 0.1071461 0.1074961 0.1562961 0.1658034 0.2052650 0.2068209 0.2542124 0.2712421 0.2763057 0.3572880 0.3930012 0.3986165 0.4134599 0.4136183 0.4487092 0.5052557 0.5968183 0.6224188 0.6853734 0.7188456 0.7361361 0.7516406 0.8163343 0.8630576 0.8745073 0.9173609 0.9239981 0.9575796 0.9614727 0.9797512 0.9815084 1.0012772 1.0517393 1.0595401 1.0700585 1.1864788 1.2649123 1.2805397 1.3314586 1.3817344 1.3984147 1.4259079 1.4398044 1.4630471 1.4833669 1.4851860 1.5031239 1.6023161 1.6260980 1.7259983 1.7277595 1.7572971 1.7629580 1.7789080 1.8087640 1.8152960 1.8154124 1.9581887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4213.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1608.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 598.806 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.360 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.07143 0.50000 21 MATRIX SIZE 960 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4838436 -3.4838401 -3.4792560 -3.4792523 -3.4732653 -3.4722810 -2.0989013 -2.0987456 -2.0979226 -2.0979201 -2.0978690 -2.0978649 -2.0977997 -2.0977944 -2.0966191 -2.0966146 -2.0870612 -2.0825929 -1.3185273 -1.2850278 -0.7679717 -0.7667017 -0.7628376 -0.7606274 -0.7591429 -0.7470165 -0.4047132 -0.3147910 0.0094890 0.0191681 0.0193074 0.0396472 0.1072179 0.1075139 0.1606328 0.1618101 0.2053190 0.2067638 0.2542120 0.2712770 0.2763487 0.3573855 0.3930000 0.3990598 0.4134651 0.4136523 0.4487207 0.5041684 0.5965781 0.6223354 0.6855950 0.7201338 0.7365971 0.7542647 0.8133609 0.8595521 0.8739921 0.9171994 0.9249504 0.9592719 0.9611794 0.9798053 0.9824055 1.0032209 1.0472565 1.0581647 1.0702994 1.1855591 1.2651991 1.2801699 1.3646281 1.3750628 1.3811002 1.4277050 1.4437347 1.4554991 1.4856074 1.4864997 1.5007087 1.6000135 1.6273506 1.7247379 1.7298837 1.7553760 1.7590153 1.7724064 1.8057324 1.8115706 1.8192043 1.9614673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1574.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 568.099 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.227 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.10714 0.00000 22 MATRIX SIZE 959 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4837748 -3.4837656 -3.4793344 -3.4793238 -3.4732494 -3.4722910 -2.0989099 -2.0987560 -2.0979345 -2.0979281 -2.0978368 -2.0978309 -2.0978203 -2.0977989 -2.0965669 -2.0965404 -2.0868821 -2.0825462 -1.3182462 -1.2858453 -0.7684473 -0.7664581 -0.7624191 -0.7616103 -0.7591484 -0.7472699 -0.4011810 -0.3155813 0.0168800 0.0203356 0.0217361 0.0404562 0.1031855 0.1054228 0.1438251 0.1789437 0.2014087 0.2078365 0.2565759 0.2628584 0.2735472 0.3559060 0.3907697 0.3929993 0.4044140 0.4067757 0.4564141 0.5258008 0.5764974 0.6211596 0.6917433 0.7008617 0.7421600 0.7605273 0.8596945 0.8704797 0.8839691 0.8940737 0.9082224 0.9402284 0.9658050 0.9704783 0.9809625 1.0333470 1.0667209 1.0876439 1.0909051 1.1916241 1.2110737 1.2553980 1.3142296 1.3166419 1.3723991 1.4095697 1.4294272 1.4320924 1.4842103 1.5643113 1.6091350 1.6151788 1.6547870 1.7334989 1.7473768 1.7492580 1.7532250 1.7983976 1.8173507 1.8758678 1.8774818 1.9598513 1.9940862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4838.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1612.933 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 614.451 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.486 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.10714 0.08333 23 MATRIX SIZE 955 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837750 -3.4837652 -3.4793345 -3.4793237 -3.4732489 -3.4722914 -2.0989027 -2.0987484 -2.0979400 -2.0979304 -2.0978393 -2.0978301 -2.0978193 -2.0977751 -2.0965754 -2.0965359 -2.0868816 -2.0825467 -1.3182462 -1.2858449 -0.7684702 -0.7664585 -0.7624150 -0.7616414 -0.7591452 -0.7472157 -0.4012316 -0.3154923 0.0165795 0.0203334 0.0215908 0.0404475 0.1033425 0.1054400 0.1444977 0.1783402 0.2016231 0.2077833 0.2565741 0.2628946 0.2735986 0.3559804 0.3907734 0.3933481 0.4044632 0.4067860 0.4564301 0.5243962 0.5770165 0.6210763 0.6913558 0.7030354 0.7432264 0.7601760 0.8565137 0.8690874 0.8805363 0.8979363 0.9076065 0.9421157 0.9664649 0.9702650 0.9812352 1.0313227 1.0677894 1.0862682 1.0891042 1.1884545 1.2191652 1.2556848 1.3013957 1.3348131 1.3719134 1.4108516 1.4255399 1.4376883 1.4858485 1.5625731 1.6047552 1.6104448 1.6525953 1.7261113 1.7365411 1.7566040 1.7670176 1.7974736 1.8138757 1.8524722 1.9028090 1.9567100 1.9760645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1537.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 572.855 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.414 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.10714 0.16667 24 MATRIX SIZE 957 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837752 -3.4837658 -3.4793340 -3.4793232 -3.4732479 -3.4722931 -2.0988879 -2.0987473 -2.0979348 -2.0979300 -2.0978698 -2.0978245 -2.0978221 -2.0977814 -2.0965906 -2.0965379 -2.0868804 -2.0825480 -1.3182461 -1.2858446 -0.7685306 -0.7664584 -0.7624019 -0.7617249 -0.7591439 -0.7470698 -0.4013696 -0.3152503 0.0156948 0.0203222 0.0212777 0.0404225 0.1037517 0.1054869 0.1464443 0.1766068 0.2021826 0.2076336 0.2565747 0.2629908 0.2737322 0.3561740 0.3907845 0.3943142 0.4046009 0.4067973 0.4564727 0.5208624 0.5780196 0.6208593 0.6915461 0.7078810 0.7463671 0.7593072 0.8481262 0.8648096 0.8752179 0.9044703 0.9064348 0.9469733 0.9682269 0.9697192 0.9814043 1.0266894 1.0705755 1.0824270 1.0840908 1.1827168 1.2392060 1.2564161 1.2919778 1.3587485 1.3706603 1.4144107 1.4222617 1.4460212 1.4903321 1.5576878 1.5787693 1.6117366 1.6453656 1.7195396 1.7244552 1.7666966 1.7800754 1.7947678 1.8067513 1.8354577 1.9063764 1.9432092 1.9767169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4899.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1547.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 794.571 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.475 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.10714 0.25000 25 MATRIX SIZE 959 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837755 -3.4837657 -3.4793336 -3.4793234 -3.4732480 -3.4722943 -2.0988838 -2.0987419 -2.0979364 -2.0979315 -2.0978709 -2.0978283 -2.0978267 -2.0977917 -2.0966109 -2.0965380 -2.0868789 -2.0825495 -1.3182461 -1.2858447 -0.7686147 -0.7664593 -0.7623796 -0.7618408 -0.7591433 -0.7468745 -0.4015567 -0.3149203 0.0143846 0.0203080 0.0209939 0.0403880 0.1042636 0.1055504 0.1494438 0.1739546 0.2028903 0.2074391 0.2565733 0.2631157 0.2739115 0.3564519 0.3907866 0.3956555 0.4047904 0.4068128 0.4565336 0.5165942 0.5786290 0.6205676 0.6931522 0.7134174 0.7511646 0.7586625 0.8371185 0.8577965 0.8705284 0.9054983 0.9108274 0.9534240 0.9683313 0.9714961 0.9802941 1.0225451 1.0718301 1.0770287 1.0791979 1.1766184 1.2573268 1.2673695 1.2864425 1.3691328 1.3843616 1.4195493 1.4202146 1.4564685 1.4966766 1.5426681 1.5505107 1.6117329 1.6332927 1.7161957 1.7215953 1.7657805 1.7769008 1.7914685 1.8110492 1.8245465 1.8758431 1.9552008 1.9863737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1574.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 573.642 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.227 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.10714 0.33333 26 MATRIX SIZE 959 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837753 -3.4837651 -3.4793336 -3.4793240 -3.4732483 -3.4722954 -2.0988997 -2.0987369 -2.0979314 -2.0979253 -2.0978878 -2.0978477 -2.0978239 -2.0977891 -2.0966176 -2.0965662 -2.0868772 -2.0825511 -1.3182459 -1.2858447 -0.7687006 -0.7664630 -0.7623422 -0.7619644 -0.7591418 -0.7466841 -0.4017429 -0.3145912 0.0130187 0.0202945 0.0208119 0.0403550 0.1047285 0.1056127 0.1531729 0.1706285 0.2035481 0.2072450 0.2565743 0.2632372 0.2740875 0.3567325 0.3907805 0.3970278 0.4049733 0.4068350 0.4566007 0.5128020 0.5785766 0.6202777 0.6955987 0.7182021 0.7551215 0.7607858 0.8263919 0.8490601 0.8670030 0.9049000 0.9160766 0.9600754 0.9672669 0.9747076 0.9777301 1.0212397 1.0642444 1.0713885 1.0819894 1.1710434 1.2581246 1.2801451 1.3050491 1.3677727 1.4063645 1.4178108 1.4250991 1.4703162 1.5030765 1.5035345 1.5423544 1.6017692 1.6269940 1.7130522 1.7310867 1.7535828 1.7613053 1.7894554 1.8130476 1.8243243 1.8520998 1.9655011 1.9984724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4213.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1608.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1053.257 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.400 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.10714 0.41667 27 MATRIX SIZE 960 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837757 -3.4837650 -3.4793338 -3.4793237 -3.4732485 -3.4722950 -2.0988988 -2.0987234 -2.0979312 -2.0979189 -2.0979053 -2.0978553 -2.0978141 -2.0977838 -2.0966171 -2.0965649 -2.0868760 -2.0825522 -1.3182457 -1.2858447 -0.7687631 -0.7664629 -0.7622919 -0.7620771 -0.7591398 -0.7465443 -0.4018782 -0.3143504 0.0120068 0.0202840 0.0207167 0.0403315 0.1050422 0.1056611 0.1571803 0.1669376 0.2040058 0.2071054 0.2565748 0.2633204 0.2742169 0.3569410 0.3907832 0.3980550 0.4050997 0.4068445 0.4566445 0.5102593 0.5782161 0.6200623 0.6977928 0.7211627 0.7562469 0.7661872 0.8185604 0.8409947 0.8648248 0.9045612 0.9195453 0.9652028 0.9663902 0.9751286 0.9773982 1.0227988 1.0555267 1.0670559 1.0856214 1.1670017 1.2586556 1.2783534 1.3437814 1.3668646 1.4091990 1.4193063 1.4295440 1.4687239 1.4875791 1.5095246 1.5350394 1.5848013 1.6278691 1.7152083 1.7383367 1.7436687 1.7454611 1.7897513 1.8008947 1.8351849 1.8373460 1.9722473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4265.911 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1571.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 597.228 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.083 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.10714 0.50000 28 MATRIX SIZE 964 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4837757 -3.4837658 -3.4793343 -3.4793238 -3.4732488 -3.4722959 -2.0989118 -2.0987265 -2.0979360 -2.0979208 -2.0979081 -2.0978708 -2.0978126 -2.0977960 -2.0966175 -2.0966050 -2.0868758 -2.0825526 -1.3182457 -1.2858453 -0.7687873 -0.7664630 -0.7622554 -0.7621403 -0.7591413 -0.7464944 -0.4019276 -0.3142624 0.0116357 0.0202773 0.0206876 0.0403210 0.1051515 0.1056780 0.1598839 0.1643522 0.2041673 0.2070471 0.2565725 0.2633512 0.2742626 0.3570183 0.3907770 0.3984318 0.4051441 0.4068478 0.4566608 0.5093714 0.5780246 0.6199804 0.6986744 0.7220863 0.7566364 0.7688681 0.8156799 0.8374868 0.8640802 0.9044371 0.9207638 0.9660487 0.9671475 0.9740407 0.9784263 1.0243066 1.0514290 1.0654124 1.0870676 1.1654962 1.2588280 1.2776595 1.3665464 1.3797530 1.3850631 1.4229257 1.4312593 1.4563079 1.4966322 1.5123059 1.5316586 1.5758762 1.6287447 1.7186380 1.7325474 1.7371121 1.7491242 1.7906661 1.7951016 1.8313340 1.8393073 1.9749012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 564.139 Mflops Seclr4(Backtransform (CPU)) : 0.090 227.652 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.14286 0.00000 29 MATRIX SIZE 949 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4836792 -3.4836618 -3.4794407 -3.4794231 -3.4732265 -3.4723115 -2.0988930 -2.0987196 -2.0979414 -2.0979365 -2.0978522 -2.0978394 -2.0978105 -2.0977883 -2.0965615 -2.0965352 -2.0866314 -2.0824967 -1.3178454 -1.2869573 -0.7691112 -0.7661367 -0.7642025 -0.7612939 -0.7591492 -0.7467458 -0.3975023 -0.3146586 0.0179164 0.0218733 0.0240989 0.0413136 0.1003319 0.1029353 0.1479549 0.1807077 0.1978909 0.2083300 0.2528226 0.2598021 0.2707210 0.3553430 0.3877038 0.3930044 0.3954746 0.3999862 0.4648075 0.5293822 0.5570053 0.6178829 0.6974019 0.7101736 0.7575426 0.7848296 0.8483893 0.8603250 0.8804298 0.8828380 0.8958881 0.9502099 0.9583265 0.9739975 0.9925666 1.0543977 1.0690503 1.0903140 1.1005305 1.1703204 1.2305963 1.2497501 1.3067580 1.3169918 1.3539584 1.4106251 1.4193060 1.4364766 1.5031974 1.6028199 1.6059845 1.6473716 1.6697488 1.7171758 1.7532616 1.7574794 1.7596510 1.7778612 1.8175025 1.8717773 1.8918654 1.9235029 1.9941753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1582.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 606.149 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.887 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.14286 0.08333 30 MATRIX SIZE 949 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836793 -3.4836624 -3.4794399 -3.4794226 -3.4732250 -3.4723123 -2.0988931 -2.0987186 -2.0979393 -2.0979115 -2.0978660 -2.0978339 -2.0978137 -2.0977678 -2.0965629 -2.0965372 -2.0866309 -2.0824971 -1.3178452 -1.2869575 -0.7691374 -0.7661366 -0.7641796 -0.7613253 -0.7591494 -0.7467038 -0.3975425 -0.3145884 0.0177127 0.0218687 0.0239581 0.0413040 0.1004940 0.1029507 0.1484148 0.1799182 0.1983734 0.2082734 0.2528654 0.2598074 0.2707754 0.3553926 0.3877064 0.3933003 0.3955358 0.3999946 0.4648363 0.5279284 0.5579071 0.6178086 0.6974563 0.7115789 0.7588055 0.7845427 0.8467641 0.8574613 0.8737429 0.8899792 0.8953970 0.9520262 0.9590414 0.9737574 0.9917312 1.0525225 1.0698134 1.0896951 1.0989088 1.1694455 1.2364591 1.2499971 1.2990826 1.3290030 1.3540768 1.4112174 1.4205597 1.4386259 1.5049763 1.6009226 1.6062995 1.6304341 1.6717702 1.7161437 1.7398747 1.7602213 1.7713424 1.7763314 1.8151680 1.8574800 1.9106287 1.9285335 1.9751904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1578.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1052.425 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.057 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.14286 0.16667 31 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836797 -3.4836630 -3.4794401 -3.4794226 -3.4732251 -3.4723140 -2.0988947 -2.0987191 -2.0979445 -2.0979113 -2.0978826 -2.0978483 -2.0978248 -2.0977790 -2.0965930 -2.0965289 -2.0866301 -2.0824985 -1.3178454 -1.2869577 -0.7692135 -0.7661375 -0.7641195 -0.7614210 -0.7591493 -0.7465876 -0.3976516 -0.3143975 0.0171128 0.0218596 0.0236233 0.0412781 0.1009217 0.1029932 0.1497478 0.1778255 0.1995542 0.2081190 0.2529771 0.2598062 0.2709156 0.3555336 0.3877050 0.3940779 0.3957023 0.4000041 0.4649021 0.5245890 0.5596537 0.6175976 0.6983122 0.7149263 0.7624448 0.7837779 0.8419745 0.8499814 0.8668828 0.8943208 0.8980375 0.9568072 0.9610786 0.9730258 0.9886888 1.0483565 1.0713676 1.0885266 1.0944350 1.1667524 1.2505678 1.2531783 1.2911336 1.3488670 1.3543747 1.4133804 1.4240748 1.4447529 1.5100398 1.5941683 1.5955513 1.6098646 1.6614184 1.7188794 1.7253597 1.7613573 1.7741989 1.7742921 1.8168428 1.8461006 1.9234763 1.9290455 1.9674202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4213.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1638.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 589.824 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.664 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.14286 0.25000 32 MATRIX SIZE 960 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836803 -3.4836630 -3.4794409 -3.4794227 -3.4732251 -3.4723148 -2.0988999 -2.0987318 -2.0979496 -2.0979350 -2.0978991 -2.0978535 -2.0978301 -2.0977826 -2.0966040 -2.0965319 -2.0866288 -2.0825001 -1.3178453 -1.2869581 -0.7693149 -0.7661382 -0.7640354 -0.7615497 -0.7591498 -0.7464314 -0.3977998 -0.3141369 0.0162172 0.0218472 0.0232700 0.0412432 0.1014761 0.1030511 0.1518268 0.1749346 0.2009492 0.2079166 0.2531239 0.2597995 0.2711033 0.3557361 0.3876978 0.3950967 0.3959815 0.4000148 0.4649936 0.5210005 0.5608853 0.6173185 0.7006963 0.7187979 0.7679969 0.7829177 0.8343791 0.8404513 0.8612261 0.8932624 0.9052952 0.9631916 0.9641722 0.9719861 0.9831279 1.0446980 1.0704893 1.0882216 1.0899355 1.1622913 1.2512360 1.2743209 1.2903000 1.3547649 1.3697468 1.4180050 1.4291657 1.4547372 1.5176888 1.5540494 1.5876163 1.6077184 1.6419830 1.7140608 1.7266429 1.7549005 1.7613263 1.7718690 1.8298325 1.8418509 1.8954081 1.9451218 1.9851272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4239.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1589.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 593.518 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.539 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.14286 0.33333 33 MATRIX SIZE 962 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836799 -3.4836626 -3.4794406 -3.4794232 -3.4732257 -3.4723155 -2.0988999 -2.0987285 -2.0979395 -2.0979319 -2.0979175 -2.0978531 -2.0978440 -2.0977955 -2.0966125 -2.0965554 -2.0866271 -2.0825016 -1.3178453 -1.2869577 -0.7694134 -0.7661413 -0.7639399 -0.7616816 -0.7591472 -0.7462778 -0.3979473 -0.3138767 0.0152579 0.0218354 0.0230107 0.0412099 0.1020015 0.1031087 0.1544147 0.1717145 0.2021781 0.2077136 0.2532636 0.2597984 0.2712852 0.3559471 0.3876977 0.3958744 0.3964953 0.4000243 0.4650878 0.5181633 0.5611883 0.6170381 0.7042698 0.7220142 0.7744739 0.7828159 0.8254966 0.8309012 0.8570660 0.8924971 0.9110781 0.9676307 0.9690759 0.9709109 0.9771102 1.0432682 1.0651688 1.0818034 1.0955641 1.1566347 1.2517560 1.2756649 1.3185588 1.3551378 1.3854533 1.4246415 1.4346265 1.4698496 1.5107116 1.5267024 1.5784049 1.5937743 1.6310033 1.7074448 1.7279384 1.7434151 1.7526899 1.7693958 1.8348852 1.8452701 1.8755229 1.9621361 1.9887629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4915.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1579.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 641.113 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.604 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.14286 0.41667 34 MATRIX SIZE 960 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836792 -3.4836623 -3.4794406 -3.4794233 -3.4732257 -3.4723158 -2.0988968 -2.0987266 -2.0979406 -2.0979323 -2.0979257 -2.0978566 -2.0978407 -2.0977877 -2.0966120 -2.0965672 -2.0866260 -2.0825025 -1.3178451 -1.2869575 -0.7694853 -0.7661415 -0.7638673 -0.7617814 -0.7591466 -0.7461663 -0.3980547 -0.3136863 0.0145302 0.0218260 0.0228650 0.0411849 0.1023673 0.1031515 0.1570278 0.1687169 0.2030018 0.2075673 0.2533616 0.2597978 0.2714221 0.3561059 0.3876943 0.3961709 0.3971426 0.4000383 0.4651615 0.5164464 0.5609584 0.6168357 0.7077523 0.7237561 0.7792912 0.7850266 0.8181390 0.8226435 0.8545047 0.8920840 0.9148083 0.9686309 0.9696025 0.9709876 0.9772857 1.0444178 1.0582320 1.0769208 1.1018897 1.1512735 1.2520717 1.2731149 1.3554005 1.3575646 1.3932898 1.4248764 1.4389438 1.4688361 1.4948486 1.5351819 1.5685195 1.5698430 1.6303579 1.7064538 1.7190188 1.7272265 1.7587498 1.7713324 1.8239742 1.8570791 1.8643488 1.9764663 1.9893713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4265.911 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1518.375 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 591.314 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.195 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.14286 0.50000 35 MATRIX SIZE 964 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4836787 -3.4836629 -3.4794407 -3.4794233 -3.4732262 -3.4723163 -2.0988994 -2.0987284 -2.0979412 -2.0979375 -2.0979230 -2.0978706 -2.0978354 -2.0977982 -2.0966150 -2.0966028 -2.0866257 -2.0825031 -1.3178451 -1.2869577 -0.7695120 -0.7661416 -0.7638398 -0.7618220 -0.7591477 -0.7461256 -0.3980939 -0.3136168 0.0142597 0.0218201 0.0228181 0.0411742 0.1024972 0.1031673 0.1583718 0.1672419 0.2032917 0.2075091 0.2533962 0.2597960 0.2714697 0.3561637 0.3876930 0.3962517 0.3973974 0.4000405 0.4651899 0.5158834 0.5607932 0.6167579 0.7092776 0.7241677 0.7805716 0.7873856 0.8151395 0.8189131 0.8536450 0.8919564 0.9160894 0.9669333 0.9694556 0.9719364 0.9789112 1.0462974 1.0540882 1.0750782 1.1047364 1.1488730 1.2521615 1.2721344 1.3554966 1.3932546 1.3962349 1.4027439 1.4405829 1.4557854 1.5101526 1.5392986 1.5512962 1.5657112 1.6309251 1.7088922 1.7145054 1.7186242 1.7606417 1.7747952 1.8185796 1.8598895 1.8615203 1.9825317 1.9901020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1535.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 754.461 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.125 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.17857 0.00000 36 MATRIX SIZE 951 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4835579 -3.4835323 -3.4795753 -3.4795491 -3.4731979 -3.4723376 -2.0988845 -2.0987116 -2.0979524 -2.0979470 -2.0978802 -2.0978607 -2.0978139 -2.0977908 -2.0965594 -2.0965351 -2.0863257 -2.0824437 -1.3173199 -1.2883371 -0.7696287 -0.7659802 -0.7657403 -0.7611624 -0.7591687 -0.7465160 -0.3928696 -0.3136834 0.0192866 0.0238310 0.0268951 0.0422650 0.0974816 0.0998366 0.1510498 0.1822127 0.1950433 0.2090408 0.2417981 0.2638274 0.2673042 0.3541227 0.3838058 0.3874324 0.3926908 0.3930840 0.4735420 0.5329302 0.5396967 0.6137770 0.7016955 0.7203315 0.7754011 0.8059494 0.8274241 0.8604373 0.8678403 0.8820520 0.8897435 0.9488368 0.9593008 0.9754092 1.0086889 1.0717909 1.0734979 1.0883340 1.1135127 1.1548489 1.2435982 1.2464283 1.2982188 1.3147405 1.3416675 1.3931119 1.4331891 1.4440779 1.5225782 1.6042790 1.6409238 1.6635714 1.6811531 1.7209736 1.7529267 1.7533615 1.7698023 1.7739314 1.8182401 1.8609853 1.8981165 1.9019899 1.9823758 1.9941628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1578.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 573.103 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.585 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.17857 0.08333 37 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835584 -3.4835330 -3.4795743 -3.4795488 -3.4731968 -3.4723385 -2.0988878 -2.0987209 -2.0979548 -2.0979474 -2.0978918 -2.0978780 -2.0978208 -2.0977804 -2.0965646 -2.0965414 -2.0863254 -2.0824444 -1.3173197 -1.2883374 -0.7696596 -0.7659526 -0.7657408 -0.7611900 -0.7591696 -0.7464837 -0.3928977 -0.3136344 0.0191545 0.0238267 0.0267980 0.0422554 0.0976132 0.0998507 0.1512682 0.1811583 0.1959059 0.2089828 0.2418624 0.2638276 0.2673594 0.3541516 0.3838113 0.3874767 0.3929240 0.3930881 0.4735797 0.5306434 0.5418087 0.6137078 0.7020423 0.7210234 0.7768608 0.8056338 0.8260893 0.8579338 0.8639551 0.8863367 0.8889809 0.9495499 0.9609376 0.9751492 1.0064654 1.0700639 1.0718961 1.0914617 1.1117226 1.1544805 1.2438720 1.2515143 1.2963325 1.3195459 1.3421600 1.3958805 1.4345309 1.4453610 1.5243166 1.6045658 1.6390220 1.6449428 1.6794986 1.7263596 1.7445663 1.7479555 1.7718580 1.7743136 1.8209508 1.8563963 1.8956814 1.9236664 1.9795160 1.9899620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4186.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1570.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 874.844 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.791 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.17857 0.16667 38 MATRIX SIZE 958 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835589 -3.4835332 -3.4795748 -3.4795485 -3.4731964 -3.4723400 -2.0988944 -2.0987297 -2.0979585 -2.0979401 -2.0979188 -2.0978784 -2.0978223 -2.0977778 -2.0965928 -2.0965356 -2.0863247 -2.0824458 -1.3173199 -1.2883377 -0.7697431 -0.7658769 -0.7657410 -0.7612713 -0.7591694 -0.7463935 -0.3929735 -0.3135001 0.0187772 0.0238192 0.0265531 0.0422299 0.0979640 0.0998886 0.1519101 0.1786714 0.1978346 0.2088271 0.2420378 0.2638244 0.2675081 0.3542458 0.3838029 0.3875928 0.3930963 0.3935325 0.4736788 0.5272284 0.5446850 0.6135190 0.7034084 0.7227825 0.7809764 0.8042900 0.8227956 0.8512647 0.8575426 0.8870767 0.8938162 0.9516494 0.9651150 0.9743915 1.0000507 1.0654679 1.0709940 1.0968972 1.1068494 1.1535246 1.2445364 1.2647588 1.2934215 1.3320982 1.3434866 1.4037191 1.4382737 1.4492492 1.5294359 1.6011064 1.6129541 1.6336114 1.6648310 1.7303752 1.7322500 1.7409822 1.7640671 1.7733047 1.8328937 1.8535503 1.9061009 1.9366942 1.9713329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1560.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 585.409 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.920 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.17857 0.25000 39 MATRIX SIZE 956 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835579 -3.4835335 -3.4795748 -3.4795483 -3.4731966 -3.4723407 -2.0988881 -2.0987301 -2.0979523 -2.0979219 -2.0979191 -2.0978714 -2.0978292 -2.0977808 -2.0965997 -2.0965313 -2.0863231 -2.0824472 -1.3173198 -1.2883375 -0.7698518 -0.7657705 -0.7657410 -0.7613768 -0.7591684 -0.7462720 -0.3930765 -0.3133165 0.0182293 0.0238093 0.0262680 0.0421963 0.0984353 0.0999407 0.1529242 0.1756905 0.1999282 0.2086163 0.2422694 0.2638249 0.2677056 0.3543898 0.3837979 0.3877675 0.3931065 0.3943388 0.4738120 0.5247082 0.5463298 0.6132569 0.7063086 0.7248729 0.7870617 0.8011271 0.8192487 0.8423475 0.8517581 0.8848062 0.9009934 0.9548562 0.9692487 0.9733213 0.9921053 1.0607560 1.0708787 1.1001803 1.1026377 1.1514191 1.2452140 1.2747922 1.3017195 1.3452847 1.3481257 1.4156432 1.4436126 1.4560231 1.5375305 1.5639709 1.6040026 1.6254616 1.6455267 1.7173529 1.7189551 1.7456014 1.7514118 1.7704960 1.8504400 1.8569708 1.9119983 1.9235218 1.9993736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5916.691 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1706.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1056.552 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.001 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.17857 0.33333 40 MATRIX SIZE 961 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835580 -3.4835336 -3.4795748 -3.4795491 -3.4731967 -3.4723414 -2.0989057 -2.0987321 -2.0979531 -2.0979329 -2.0979218 -2.0978677 -2.0978567 -2.0977905 -2.0966023 -2.0965552 -2.0863217 -2.0824488 -1.3173197 -1.2883375 -0.7699574 -0.7657443 -0.7656668 -0.7614847 -0.7591684 -0.7461526 -0.3931792 -0.3131336 0.0176458 0.0237988 0.0260277 0.0421615 0.0988965 0.0999912 0.1541670 0.1728189 0.2016832 0.2084071 0.2424882 0.2638212 0.2678947 0.3545399 0.3837880 0.3879439 0.3931113 0.3951061 0.4739461 0.5234419 0.5465632 0.6129955 0.7106766 0.7263502 0.7940324 0.7966931 0.8163777 0.8332521 0.8473538 0.8829422 0.9066821 0.9585250 0.9676526 0.9721306 0.9896742 1.0568514 1.0700749 1.0934178 1.1095722 1.1472731 1.2456798 1.2729500 1.3301282 1.3470544 1.3624281 1.4289180 1.4492251 1.4665675 1.5202472 1.5476572 1.5870225 1.6157359 1.6353993 1.7042424 1.7075923 1.7266698 1.7557370 1.7747336 1.8558023 1.8676180 1.8961145 1.9374058 1.9988877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 963 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 963 128 allocate hpanel 0.9 MB dimensions 963 128 allocate spanelus 0.9 MB dimensions 963 128 allocate slen 0.9 MB dimensions 963 128 allocate x2 0.9 MB dimensions 963 128 allocate legendre 12.2 MB dimensions 963 13 128 allocate al,bl (row) 0.3 MB dimensions 963 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 963 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5953.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1717.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 850.530 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.976 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.17857 0.41667 41 MATRIX SIZE 963 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835581 -3.4835327 -3.4795750 -3.4795489 -3.4731971 -3.4723419 -2.0988965 -2.0987270 -2.0979628 -2.0979450 -2.0979329 -2.0978767 -2.0978558 -2.0977880 -2.0966099 -2.0965664 -2.0863206 -2.0824498 -1.3173197 -1.2883373 -0.7700331 -0.7657448 -0.7655910 -0.7615648 -0.7591652 -0.7460659 -0.3932541 -0.3129996 0.0172005 0.0237919 0.0258780 0.0421359 0.0992283 0.1000301 0.1553139 0.1706211 0.2028301 0.2082572 0.2426419 0.2638178 0.2680329 0.3546512 0.3837883 0.3880733 0.3931186 0.3956453 0.4740457 0.5231383 0.5460208 0.6128078 0.7155355 0.7263360 0.7925403 0.8015409 0.8132972 0.8260722 0.8446360 0.8819280 0.9102917 0.9616110 0.9618027 0.9711487 0.9927326 1.0541363 1.0685972 1.0883553 1.1173455 1.1415022 1.2459293 1.2699144 1.3483283 1.3635075 1.3753215 1.4349850 1.4535550 1.4641286 1.5014017 1.5576602 1.5584036 1.6064050 1.6342664 1.6932334 1.7023269 1.7121164 1.7525022 1.7876726 1.8464819 1.8801998 1.8889691 1.9453293 1.9988245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 968 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 968 128 allocate hpanel 0.9 MB dimensions 968 128 allocate spanelus 0.9 MB dimensions 968 128 allocate slen 0.9 MB dimensions 968 128 allocate x2 0.9 MB dimensions 968 128 allocate legendre 12.3 MB dimensions 968 13 128 allocate al,bl (row) 0.3 MB dimensions 968 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 968 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6046.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1778.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 811.668 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.664 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.17857 0.50000 42 MATRIX SIZE 968 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4835586 -3.4835336 -3.4795747 -3.4795491 -3.4731975 -3.4723430 -2.0988928 -2.0987261 -2.0979631 -2.0979453 -2.0979377 -2.0978791 -2.0978683 -2.0978093 -2.0966113 -2.0966010 -2.0863204 -2.0824502 -1.3173197 -1.2883376 -0.7700606 -0.7657453 -0.7655616 -0.7615964 -0.7591666 -0.7460352 -0.3932812 -0.3129505 0.0170340 0.0237862 0.0258275 0.0421244 0.0993492 0.1000432 0.1558117 0.1697579 0.2032266 0.2081938 0.2426967 0.2638157 0.2680812 0.3546939 0.3837892 0.3881232 0.3931180 0.3958324 0.4740788 0.5231549 0.5456738 0.6127340 0.7182072 0.7255431 0.7911142 0.8068921 0.8096401 0.8232692 0.8437089 0.8816389 0.9115213 0.9591081 0.9628342 0.9707290 0.9944938 1.0531122 1.0678551 1.0864682 1.1218652 1.1377190 1.2459831 1.2687342 1.3487859 1.3712200 1.4099386 1.4116524 1.4520645 1.4551855 1.5249168 1.5286289 1.5625013 1.6019002 1.6345987 1.6891242 1.7015323 1.7057644 1.7510061 1.7944910 1.8408871 1.8849184 1.8861438 1.9475669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4838.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1643.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 604.850 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.073 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.21429 0.00000 43 MATRIX SIZE 955 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4834119 -3.4833778 -3.4797351 -3.4796997 -3.4731638 -3.4723699 -2.0988672 -2.0987277 -2.0979736 -2.0979472 -2.0979378 -2.0979067 -2.0978321 -2.0977937 -2.0965618 -2.0965568 -2.0859756 -2.0823954 -1.3166628 -1.2899481 -0.7699470 -0.7676349 -0.7652806 -0.7612339 -0.7592077 -0.7466468 -0.3873636 -0.3128102 0.0209693 0.0261990 0.0300105 0.0432099 0.0946657 0.0961994 0.1518013 0.1824341 0.1943277 0.2100082 0.2315998 0.2634298 0.2685854 0.3522527 0.3791644 0.3807057 0.3860631 0.3918352 0.4824990 0.5251752 0.5361105 0.6089223 0.7048768 0.7305953 0.7919224 0.8108405 0.8199482 0.8567686 0.8597843 0.8819423 0.8930428 0.9376839 0.9655181 0.9748634 1.0313437 1.0790568 1.0803376 1.0869911 1.1250213 1.1492648 1.2370071 1.2535199 1.2889643 1.3150314 1.3364842 1.3800079 1.4498380 1.4512562 1.5402697 1.6058709 1.6605919 1.6768657 1.6859293 1.7160015 1.7500854 1.7590446 1.7815800 1.7929465 1.8237496 1.8457921 1.8871546 1.9069000 1.9568230 1.9947492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4778.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 562.147 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.125 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.21429 0.08333 44 MATRIX SIZE 951 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4834122 -3.4833776 -3.4797349 -3.4796994 -3.4731627 -3.4723701 -2.0988686 -2.0987204 -2.0979637 -2.0979476 -2.0979197 -2.0979072 -2.0978102 -2.0977782 -2.0965562 -2.0965430 -2.0859753 -2.0823956 -1.3166627 -1.2899483 -0.7699796 -0.7675998 -0.7652801 -0.7612560 -0.7592067 -0.7466211 -0.3873783 -0.3127820 0.0208942 0.0261974 0.0299812 0.0432030 0.0947357 0.0962118 0.1517947 0.1812166 0.1954676 0.2099528 0.2317043 0.2634847 0.2685862 0.3522789 0.3791629 0.3807395 0.3860680 0.3919800 0.4825511 0.5245202 0.5369810 0.6088631 0.7053084 0.7307293 0.7933769 0.8081035 0.8217273 0.8540508 0.8576184 0.8849932 0.8919033 0.9384102 0.9668043 0.9745932 1.0268316 1.0715200 1.0818120 1.0964882 1.1232117 1.1477698 1.2374428 1.2589141 1.2911301 1.3142548 1.3371245 1.3842439 1.4503808 1.4527330 1.5416902 1.6061035 1.6487525 1.6751385 1.6762082 1.7166848 1.7455201 1.7581726 1.7819870 1.7832731 1.8336074 1.8478856 1.8852192 1.9232841 1.9644909 1.9852936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4808.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1664.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1003.505 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.098 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.21429 0.16667 45 MATRIX SIZE 953 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4834122 -3.4833784 -3.4797346 -3.4796991 -3.4731613 -3.4723712 -2.0988757 -2.0987220 -2.0979670 -2.0979416 -2.0979271 -2.0978893 -2.0978215 -2.0977779 -2.0965774 -2.0965338 -2.0859742 -2.0823968 -1.3166627 -1.2899486 -0.7700653 -0.7675117 -0.7652808 -0.7613206 -0.7592077 -0.7465532 -0.3874187 -0.3127043 0.0206827 0.0261902 0.0299079 0.0431821 0.0949279 0.0962446 0.1517965 0.1785587 0.1978998 0.2097937 0.2319841 0.2636322 0.2685835 0.3523471 0.3791571 0.3808265 0.3860722 0.3923551 0.4826826 0.5235761 0.5384680 0.6086954 0.7067892 0.7311124 0.7960926 0.8033710 0.8251746 0.8485296 0.8518630 0.8886963 0.8913455 0.9404703 0.9695708 0.9737728 1.0164514 1.0645806 1.0836959 1.1086921 1.1183384 1.1451877 1.2384370 1.2703114 1.2969301 1.3168139 1.3388745 1.3952955 1.4519913 1.4567986 1.5459114 1.6046219 1.6170641 1.6610475 1.6701396 1.7089144 1.7350076 1.7573011 1.7606702 1.7862864 1.8520221 1.8545064 1.8928236 1.9424124 1.9766535 1.9833192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3640.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1588.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 582.482 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.636 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.21429 0.25000 46 MATRIX SIZE 956 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4834122 -3.4833783 -3.4797349 -3.4796991 -3.4731623 -3.4723713 -2.0988767 -2.0987244 -2.0979690 -2.0979410 -2.0979399 -2.0978981 -2.0978231 -2.0977798 -2.0965859 -2.0965350 -2.0859731 -2.0823982 -1.3166628 -1.2899487 -0.7701758 -0.7673980 -0.7652809 -0.7614108 -0.7592074 -0.7464615 -0.3874737 -0.3125985 0.0203842 0.0261821 0.0298175 0.0431515 0.0951942 0.0962898 0.1518441 0.1756626 0.2004429 0.2095827 0.2323567 0.2638305 0.2685759 0.3524462 0.3791485 0.3809490 0.3860745 0.3928209 0.4828631 0.5236230 0.5390628 0.6084674 0.7097064 0.7315367 0.7913582 0.8064582 0.8289986 0.8430114 0.8443117 0.8842125 0.8978555 0.9436486 0.9697676 0.9726055 1.0077877 1.0589326 1.0860521 1.1117917 1.1176970 1.1435618 1.2394467 1.2767370 1.3078169 1.3307095 1.3413815 1.4104315 1.4548642 1.4625076 1.5527348 1.5721214 1.6012944 1.6474236 1.6624746 1.6944758 1.7233905 1.7375933 1.7549633 1.7909057 1.8654440 1.8720116 1.9037692 1.9317727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1494.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.230 364.076 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.227 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 4.0 K= 0.00000 0.21429 0.33333 47 MATRIX SIZE 959 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4834123 -3.4833786 -3.4797344 -3.4796996 -3.4731624 -3.4723722 -2.0988960 -2.0987292 -2.0979550 -2.0979501 -2.0979268 -2.0978952 -2.0978339 -2.0977902 -2.0965956 -2.0965400 -2.0859719 -2.0823999 -1.3166627 -1.2899487 -0.7702800 -0.7672883 -0.7652836 -0.7614994 -0.7592065 -0.7463719 -0.3875285 -0.3124933 0.0200764 0.0261740 0.0297386 0.0431163 0.0954658 0.0963339 0.1519570 0.1731572 0.2025348 0.2093713 0.2327132 0.2640253 0.2685744 0.3525520 0.3791392 0.3810797 0.3860755 0.3932464 0.4830422 0.5251404 0.5380719 0.6082333 0.7142000 0.7313627 0.7836077 0.8133968 0.8320389 0.8372241 0.8386338 0.8797505 0.9030675 0.9473062 0.9634210 0.9713304 1.0071790 1.0540322 1.0876909 1.1053043 1.1237941 1.1421291 1.2401093 1.2754045 1.3258592 1.3439892 1.3533855 1.4262029 1.4597566 1.4684223 1.5287534 1.5614624 1.5829136 1.6413428 1.6530311 1.6808459 1.7128237 1.7182417 1.7488222 1.8018095 1.8730537 1.8903121 1.8991494 1.9316630 1.9900014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1530.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 585.811 Mflops Seclr4(Backtransform (CPU)) : 0.040 525.253 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.21429 0.41667 48 MATRIX SIZE 961 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4834128 -3.4833780 -3.4797343 -3.4796996 -3.4731625 -3.4723730 -2.0988914 -2.0987240 -2.0979614 -2.0979419 -2.0979203 -2.0979089 -2.0978498 -2.0977948 -2.0966017 -2.0965537 -2.0859708 -2.0824008 -1.3166628 -1.2899486 -0.7703523 -0.7672109 -0.7652831 -0.7615640 -0.7592041 -0.7463082 -0.3875688 -0.3124159 0.0198473 0.0261698 0.0296876 0.0430900 0.0956677 0.0963673 0.1520882 0.1714545 0.2038887 0.2092172 0.2329676 0.2641713 0.2685716 0.3526346 0.3791341 0.3811716 0.3860797 0.3935273 0.4831753 0.5279321 0.5355870 0.6080632 0.7198179 0.7295732 0.7776443 0.8196419 0.8315635 0.8340831 0.8358775 0.8767803 0.9063433 0.9503397 0.9552518 0.9702662 1.0110884 1.0501372 1.0882257 1.1005548 1.1285532 1.1398135 1.2404278 1.2727249 1.3409949 1.3459457 1.3836746 1.4355146 1.4579890 1.4729096 1.5021966 1.5557888 1.5700278 1.6409465 1.6438769 1.6719495 1.7018256 1.7093051 1.7429685 1.8159749 1.8668661 1.8975339 1.9035722 1.9294926 1.9928057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 966 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 966 128 allocate hpanel 0.9 MB dimensions 966 128 allocate spanelus 0.9 MB dimensions 966 128 allocate slen 0.9 MB dimensions 966 128 allocate x2 0.9 MB dimensions 966 128 allocate legendre 12.3 MB dimensions 966 13 128 allocate al,bl (row) 0.3 MB dimensions 966 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 966 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5007.937 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1733.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1102.665 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.293 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.21429 0.50000 49 MATRIX SIZE 966 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4834132 -3.4833789 -3.4797346 -3.4797000 -3.4731621 -3.4723744 -2.0989047 -2.0987308 -2.0979918 -2.0979515 -2.0979232 -2.0979170 -2.0978503 -2.0977982 -2.0965884 -2.0965488 -2.0859709 -2.0824013 -1.3166629 -1.2899490 -0.7703792 -0.7671855 -0.7652834 -0.7615876 -0.7592070 -0.7462857 -0.3875837 -0.3123878 0.0197623 0.0261650 0.0296714 0.0430783 0.0957409 0.0963785 0.1521489 0.1708451 0.2043554 0.2091549 0.2330570 0.2642265 0.2685659 0.3526628 0.3791246 0.3812031 0.3860802 0.3936266 0.4832225 0.5305075 0.5331043 0.6080001 0.7248131 0.7261134 0.7754312 0.8221093 0.8311368 0.8330348 0.8349275 0.8758574 0.9074464 0.9515384 0.9517372 0.9698537 1.0132515 1.0484820 1.0882817 1.0987961 1.1310469 1.1380636 1.2405058 1.2715855 1.3463405 1.3466680 1.4184035 1.4207503 1.4447968 1.4745928 1.5096355 1.5358567 1.5739800 1.6396293 1.6413040 1.6689340 1.6972007 1.7070003 1.7406888 1.8240987 1.8601909 1.8984576 1.9084727 1.9266334 1.9976734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7303.896 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1718.564 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 828.811 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.645 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.25000 0.00000 50 MATRIX SIZE 957 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4832443 -3.4831998 -3.4799183 -3.4798732 -3.4731246 -3.4724067 -2.0988585 -2.0987265 -2.0979786 -2.0979719 -2.0979515 -2.0979450 -2.0978318 -2.0977946 -2.0965588 -2.0965582 -2.0855936 -2.0823588 -1.3158670 -1.2917511 -0.7700445 -0.7690757 -0.7647705 -0.7614833 -0.7592729 -0.7471575 -0.3810888 -0.3122196 0.0229384 0.0289642 0.0333292 0.0440420 0.0918061 0.0921023 0.1495717 0.1797563 0.1966530 0.2112671 0.2246114 0.2592273 0.2740031 0.3499594 0.3738849 0.3751804 0.3788901 0.3902145 0.4915786 0.5138123 0.5385077 0.6034093 0.7072998 0.7396888 0.7880745 0.8174403 0.8259892 0.8475417 0.8587967 0.8827091 0.9059011 0.9254336 0.9693194 0.9724481 1.0583970 1.0743254 1.0863039 1.0906647 1.1341538 1.1552745 1.2299878 1.2492162 1.2790718 1.3204551 1.3388193 1.3729201 1.4517395 1.4732047 1.5543890 1.6122823 1.6514984 1.6820883 1.6914296 1.7084533 1.7437971 1.7896864 1.7930113 1.8170507 1.8376588 1.8377119 1.8827015 1.9049111 1.9340942 1.9973798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5752.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1725.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 772.082 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.560 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.25000 0.08333 51 MATRIX SIZE 952 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4832440 -3.4831998 -3.4799182 -3.4798729 -3.4731235 -3.4724067 -2.0988543 -2.0987230 -2.0979756 -2.0979587 -2.0979508 -2.0979344 -2.0978236 -2.0977801 -2.0965541 -2.0965475 -2.0855928 -2.0823591 -1.3158669 -1.2917507 -0.7700810 -0.7690340 -0.7647704 -0.7614996 -0.7592722 -0.7471399 -0.3810908 -0.3122100 0.0229058 0.0289632 0.0333766 0.0440383 0.0917949 0.0921128 0.1494360 0.1786982 0.1976919 0.2112110 0.2247472 0.2592817 0.2740019 0.3499761 0.3738833 0.3751998 0.3788939 0.3902737 0.4916449 0.5140204 0.5388715 0.6033608 0.7076426 0.7394393 0.7871114 0.8178820 0.8274521 0.8454375 0.8568871 0.8850343 0.9045878 0.9261060 0.9703054 0.9721447 1.0463569 1.0738054 1.0877727 1.1021898 1.1325104 1.1519965 1.2306332 1.2566514 1.2794631 1.3199208 1.3393385 1.3772106 1.4512978 1.4748277 1.5550701 1.6121787 1.6451106 1.6664657 1.6940552 1.7069112 1.7399657 1.7805142 1.8012338 1.8029592 1.8411818 1.8521224 1.8816880 1.9175647 1.9412824 1.9912241 1.9998647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5733.902 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1563.792 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 932.342 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.157 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.25000 0.16667 52 MATRIX SIZE 951 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4832439 -3.4831999 -3.4799177 -3.4798726 -3.4731225 -3.4724076 -2.0988537 -2.0987217 -2.0979747 -2.0979607 -2.0979307 -2.0979295 -2.0978239 -2.0977849 -2.0965681 -2.0965304 -2.0855919 -2.0823601 -1.3158669 -1.2917507 -0.7701703 -0.7689346 -0.7647689 -0.7615541 -0.7592718 -0.7470919 -0.3810966 -0.3121841 0.0228162 0.0289587 0.0335054 0.0440244 0.0917651 0.0921410 0.1490670 0.1762661 0.2000634 0.2110558 0.2251107 0.2594269 0.2739987 0.3500303 0.3738763 0.3752442 0.3788940 0.3904069 0.4918137 0.5148255 0.5396028 0.6032247 0.7087892 0.7388307 0.7837307 0.8201227 0.8313579 0.8407079 0.8517838 0.8902685 0.9008020 0.9280817 0.9712520 0.9717790 1.0304075 1.0660083 1.0959356 1.1194291 1.1281593 1.1450524 1.2321477 1.2729602 1.2821421 1.3213401 1.3408451 1.3884747 1.4499503 1.4792853 1.5570900 1.6099243 1.6170164 1.6522498 1.6885223 1.7026460 1.7301425 1.7702451 1.7781511 1.8110417 1.8503373 1.8726976 1.8896426 1.9369345 1.9590604 1.9817286 1.9929075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 583.248 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.831 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.25000 0.25000 53 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4832434 -3.4832002 -3.4799173 -3.4798722 -3.4731224 -3.4724075 -2.0988625 -2.0987147 -2.0979681 -2.0979527 -2.0979250 -2.0979200 -2.0978203 -2.0977765 -2.0965755 -2.0965320 -2.0855908 -2.0823612 -1.3158670 -1.2917509 -0.7702741 -0.7688164 -0.7647692 -0.7616288 -0.7592721 -0.7470259 -0.3811044 -0.3121481 0.0226935 0.0289517 0.0336829 0.0440024 0.0917279 0.0921793 0.1485772 0.1735630 0.2026681 0.2108464 0.2255947 0.2596252 0.2739891 0.3501130 0.3738674 0.3753122 0.3788961 0.3905477 0.4920478 0.5165376 0.5399399 0.6030368 0.7110044 0.7380111 0.7779972 0.8246295 0.8356063 0.8369441 0.8451640 0.8951348 0.8958348 0.9311809 0.9692815 0.9699729 1.0213637 1.0586215 1.1019090 1.1224230 1.1345660 1.1382490 1.2337515 1.2820539 1.2929697 1.3330516 1.3432226 1.4040509 1.4479133 1.4854643 1.5603000 1.5756020 1.5993633 1.6469097 1.6791055 1.6963748 1.7176798 1.7568552 1.7589749 1.8173716 1.8622812 1.8931160 1.9043784 1.9352148 1.9757607 1.9803369 1.9998300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4915.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1579.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 604.948 Mflops Seclr4(Backtransform (CPU)) : 0.090 235.520 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.25000 0.33333 54 MATRIX SIZE 960 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4832438 -3.4832003 -3.4799175 -3.4798733 -3.4731232 -3.4724085 -2.0988800 -2.0987168 -2.0979732 -2.0979707 -2.0979339 -2.0979295 -2.0978269 -2.0977979 -2.0965899 -2.0965430 -2.0855898 -2.0823628 -1.3158671 -1.2917511 -0.7703660 -0.7687124 -0.7647726 -0.7617040 -0.7592723 -0.7469646 -0.3811123 -0.3121128 0.0225681 0.0289453 0.0338634 0.0439721 0.0916951 0.0922150 0.1481036 0.1712661 0.2048525 0.2106362 0.2260674 0.2598132 0.2739746 0.3501928 0.3738523 0.3753757 0.3788900 0.3906439 0.4922780 0.5191340 0.5393229 0.6028456 0.7144068 0.7367424 0.7715685 0.8294526 0.8313884 0.8398100 0.8431958 0.8886782 0.9002347 0.9347518 0.9605424 0.9685550 1.0223488 1.0522042 1.1054600 1.1168597 1.1319144 1.1455925 1.2348525 1.2839487 1.3063085 1.3459261 1.3580114 1.4202319 1.4468785 1.4917518 1.5328179 1.5642298 1.5774478 1.6478223 1.6711762 1.6888747 1.7060937 1.7403771 1.7472001 1.8280083 1.8736126 1.9019753 1.9113078 1.9356447 1.9627665 1.9988911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 967 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 967 128 allocate hpanel 0.9 MB dimensions 967 128 allocate spanelus 0.9 MB dimensions 967 128 allocate slen 0.9 MB dimensions 967 128 allocate x2 0.9 MB dimensions 967 128 allocate legendre 12.3 MB dimensions 967 13 128 allocate al,bl (row) 0.3 MB dimensions 967 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 967 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4305.862 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1532.595 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 579.635 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.733 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.25000 0.41667 55 MATRIX SIZE 967 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4832446 -3.4832009 -3.4799180 -3.4798737 -3.4731232 -3.4724095 -2.0988920 -2.0987276 -2.0979958 -2.0979790 -2.0979405 -2.0979329 -2.0978586 -2.0977953 -2.0965925 -2.0965596 -2.0855892 -2.0823639 -1.3158672 -1.2917514 -0.7704290 -0.7686433 -0.7647734 -0.7617589 -0.7592739 -0.7469191 -0.3811185 -0.3120870 0.0224768 0.0289412 0.0339966 0.0439463 0.0916735 0.0922425 0.1477672 0.1697512 0.2062751 0.2104812 0.2264052 0.2599561 0.2739644 0.3502552 0.3738409 0.3754192 0.3788863 0.3906901 0.4924452 0.5219275 0.5379313 0.6026984 0.7184376 0.7346717 0.7666709 0.8286642 0.8295971 0.8411348 0.8476772 0.8832881 0.9029355 0.9376926 0.9510903 0.9674494 1.0285641 1.0463488 1.1071372 1.1128573 1.1275630 1.1515197 1.2353661 1.2833960 1.3185847 1.3481114 1.3892472 1.4280472 1.4482280 1.4964266 1.5000159 1.5507289 1.5678036 1.6513109 1.6661384 1.6816252 1.6986622 1.7302726 1.7380826 1.8431082 1.8815624 1.8853905 1.9243827 1.9323835 1.9649605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4854.016 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1532.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 669.519 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.023 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.25000 0.50000 56 MATRIX SIZE 956 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4832436 -3.4831998 -3.4799164 -3.4798734 -3.4731226 -3.4724085 -2.0988892 -2.0987013 -2.0979629 -2.0979447 -2.0979406 -2.0979268 -2.0978309 -2.0977968 -2.0965808 -2.0965217 -2.0855882 -2.0823641 -1.3158672 -1.2917513 -0.7704485 -0.7686145 -0.7647725 -0.7617773 -0.7592711 -0.7468988 -0.3811204 -0.3120772 0.0224446 0.0289413 0.0340475 0.0439372 0.0916686 0.0922536 0.1476502 0.1692246 0.2067724 0.2104304 0.2265316 0.2600118 0.2739674 0.3502836 0.3738476 0.3754413 0.3788946 0.3907124 0.4925158 0.5232985 0.5370757 0.6026541 0.7207084 0.7331764 0.7648925 0.8277464 0.8284882 0.8436873 0.8489004 0.8811852 0.9038558 0.9388617 0.9471225 0.9670429 1.0331093 1.0425728 1.1076495 1.1114160 1.1258854 1.1534541 1.2355366 1.2829418 1.3238248 1.3489577 1.4167149 1.4234536 1.4385855 1.4950820 1.4981758 1.5350465 1.5693302 1.6534057 1.6641131 1.6784377 1.6962533 1.7269137 1.7346635 1.8549460 1.8730268 1.8845698 1.9280595 1.9292228 1.9690617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4778.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1535.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 562.147 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.012 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.28571 0.00000 57 MATRIX SIZE 951 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4830547 -3.4830009 -3.4801215 -3.4800670 -3.4730806 -3.4724471 -2.0988424 -2.0987228 -2.0979917 -2.0979822 -2.0979550 -2.0979159 -2.0978303 -2.0977921 -2.0965563 -2.0965350 -2.0851914 -2.0823423 -1.3149255 -1.2937012 -0.7702443 -0.7699392 -0.7642222 -0.7618369 -0.7593726 -0.7480407 -0.3741789 -0.3121087 0.0251525 0.0321089 0.0367693 0.0446522 0.0876302 0.0887521 0.1451838 0.1733600 0.2015478 0.2128402 0.2222917 0.2548206 0.2800189 0.3475182 0.3681274 0.3705871 0.3715434 0.3876939 0.5007012 0.5057908 0.5396274 0.5973307 0.7094491 0.7462566 0.7762488 0.8266847 0.8348157 0.8403952 0.8594434 0.8844041 0.9126701 0.9237315 0.9682345 0.9719848 1.0662346 1.0816183 1.0831187 1.1096295 1.1410064 1.1674259 1.2225404 1.2341593 1.2711551 1.3310096 1.3481649 1.3691986 1.4510748 1.4982199 1.5635471 1.6229378 1.6319431 1.6721106 1.6789398 1.7338920 1.7363078 1.7944288 1.8231924 1.8381586 1.8428421 1.8606421 1.8766983 1.8976284 1.9183918 1.9396343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3583.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 716.738 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.273 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.28571 0.08333 58 MATRIX SIZE 951 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4830550 -3.4830009 -3.4801213 -3.4800667 -3.4730795 -3.4724482 -2.0988411 -2.0987223 -2.0979993 -2.0979805 -2.0979624 -2.0979156 -2.0978300 -2.0977788 -2.0965630 -2.0965392 -2.0851912 -2.0823429 -1.3149254 -1.2937012 -0.7702501 -0.7699284 -0.7642221 -0.7618538 -0.7593720 -0.7480305 -0.3741698 -0.3121141 0.0251534 0.0321080 0.0368795 0.0446518 0.0876388 0.0886482 0.1450211 0.1725800 0.2023187 0.2127853 0.2224242 0.2548723 0.2800158 0.3475311 0.3681243 0.3705848 0.3715453 0.3876716 0.5007812 0.5062655 0.5400006 0.5972957 0.7095843 0.7458440 0.7753250 0.8278162 0.8355633 0.8386776 0.8576993 0.8861773 0.9133114 0.9224478 0.9679055 0.9728533 1.0518077 1.0769841 1.0995410 1.1128004 1.1397029 1.1630514 1.2234076 1.2422948 1.2720783 1.3314801 1.3483445 1.3723727 1.4495741 1.5000196 1.5630651 1.6196487 1.6303569 1.6554346 1.6842584 1.7280005 1.7379830 1.7891155 1.8287856 1.8296864 1.8407580 1.8730118 1.8763012 1.9062526 1.9251430 1.9393078 1.9984263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1482.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 559.405 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.273 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.28571 0.16667 59 MATRIX SIZE 951 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4830547 -3.4830009 -3.4801217 -3.4800670 -3.4730787 -3.4724484 -2.0988396 -2.0987201 -2.0979845 -2.0979781 -2.0979581 -2.0979352 -2.0978239 -2.0977858 -2.0965646 -2.0965276 -2.0851901 -2.0823436 -1.3149256 -1.2937009 -0.7702609 -0.7699004 -0.7642235 -0.7619005 -0.7593716 -0.7479990 -0.3741445 -0.3121289 0.0251554 0.0321053 0.0371883 0.0446516 0.0876611 0.0883586 0.1445817 0.1706406 0.2042352 0.2126356 0.2227871 0.2550080 0.2799978 0.3475800 0.3681168 0.3705841 0.3715397 0.3875978 0.5009875 0.5077012 0.5408915 0.5971981 0.7100477 0.7447829 0.7726016 0.8308797 0.8345813 0.8379049 0.8532540 0.8902497 0.9152724 0.9187729 0.9669569 0.9738091 1.0353875 1.0694823 1.1146309 1.1234975 1.1362770 1.1551009 1.2255102 1.2584523 1.2778286 1.3338495 1.3490089 1.3816009 1.4450991 1.5049289 1.5616331 1.6069197 1.6121827 1.6451499 1.6836014 1.7190362 1.7359107 1.7786395 1.8084912 1.8359085 1.8474113 1.8851809 1.8903196 1.9210940 1.9378567 1.9416567 1.9874622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4838.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1501.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 663.607 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.046 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.28571 0.25000 60 MATRIX SIZE 955 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4830547 -3.4830014 -3.4801213 -3.4800670 -3.4730784 -3.4724485 -2.0988598 -2.0987136 -2.0979986 -2.0979822 -2.0979500 -2.0979324 -2.0978273 -2.0977808 -2.0965677 -2.0965288 -2.0851893 -2.0823448 -1.3149257 -1.2937014 -0.7702742 -0.7698639 -0.7642244 -0.7619659 -0.7593742 -0.7479575 -0.3741102 -0.3121485 0.0251563 0.0321003 0.0376253 0.0446451 0.0876914 0.0879552 0.1439849 0.1683220 0.2065145 0.2124338 0.2232723 0.2551950 0.2799811 0.3476538 0.3681075 0.3705879 0.3715347 0.3874659 0.5012719 0.5100102 0.5417569 0.5970631 0.7109645 0.7433728 0.7685207 0.8299217 0.8351889 0.8404310 0.8491318 0.8945070 0.9133044 0.9184253 0.9655958 0.9703610 1.0272899 1.0622164 1.1191816 1.1319198 1.1353939 1.1522546 1.2278297 1.2712017 1.2914464 1.3421415 1.3504337 1.3959924 1.4379882 1.5116858 1.5594019 1.5713139 1.5901636 1.6498539 1.6806420 1.7104329 1.7306509 1.7653016 1.7895416 1.8385211 1.8559261 1.9026562 1.9078975 1.9230890 1.9341923 1.9610126 1.9988185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1574.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 568.099 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.527 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.28571 0.33333 61 MATRIX SIZE 959 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4830542 -3.4830011 -3.4801214 -3.4800681 -3.4730796 -3.4724490 -2.0988748 -2.0987086 -2.0979885 -2.0979709 -2.0979698 -2.0979337 -2.0978262 -2.0977981 -2.0965883 -2.0965440 -2.0851881 -2.0823462 -1.3149260 -1.2937016 -0.7702849 -0.7698295 -0.7642271 -0.7620327 -0.7593736 -0.7479189 -0.3740756 -0.3121688 0.0251542 0.0320966 0.0380818 0.0446283 0.0875410 0.0877205 0.1433939 0.1662738 0.2085212 0.2122336 0.2237543 0.2553738 0.2799646 0.3477271 0.3680913 0.3705905 0.3715279 0.3872972 0.5015585 0.5128077 0.5421344 0.5969248 0.7123725 0.7417404 0.7642272 0.8259466 0.8362127 0.8422456 0.8508423 0.8976960 0.9072164 0.9221185 0.9613032 0.9641425 1.0287907 1.0563934 1.1206057 1.1278241 1.1336184 1.1597683 1.2295398 1.2840621 1.3012760 1.3524552 1.3616549 1.4134880 1.4301244 1.5185181 1.5309268 1.5568405 1.5640477 1.6579353 1.6786026 1.7039305 1.7244640 1.7504911 1.7740140 1.8446431 1.8640685 1.9088770 1.9186576 1.9239428 1.9315657 1.9776803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4945.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1589.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 818.646 Mflops Seclr4(Backtransform (CPU)) : 0.110 193.502 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.28571 0.41667 62 MATRIX SIZE 962 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4830541 -3.4830015 -3.4801223 -3.4800682 -3.4730793 -3.4724498 -2.0988755 -2.0987029 -2.0980062 -2.0979768 -2.0979673 -2.0979377 -2.0978561 -2.0977945 -2.0965855 -2.0965528 -2.0851874 -2.0823466 -1.3149262 -1.2937015 -0.7702914 -0.7698060 -0.7642272 -0.7620800 -0.7593739 -0.7478891 -0.3740505 -0.3121835 0.0251509 0.0320940 0.0384302 0.0446073 0.0872305 0.0877433 0.1429637 0.1649035 0.2098624 0.2120842 0.2241066 0.2555078 0.2799481 0.3477859 0.3680800 0.3705919 0.3715251 0.3871577 0.5017670 0.5152576 0.5420029 0.5968164 0.7139088 0.7400856 0.7611325 0.8233312 0.8326258 0.8479536 0.8535300 0.8995380 0.9023493 0.9251066 0.9521060 0.9630209 1.0343764 1.0519528 1.1206406 1.1249423 1.1293560 1.1659072 1.2304284 1.2966413 1.3048015 1.3543229 1.3875616 1.4191183 1.4350071 1.4962532 1.5235512 1.5368137 1.5547945 1.6666181 1.6771151 1.7001944 1.7196409 1.7380079 1.7636460 1.8543249 1.8703518 1.8935028 1.9235013 1.9313385 1.9355597 1.9881223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4265.911 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1571.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 585.517 Mflops Seclr4(Backtransform (CPU)) : 0.100 213.738 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.28571 0.50000 63 MATRIX SIZE 964 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4830541 -3.4830013 -3.4801229 -3.4800686 -3.4730791 -3.4724501 -2.0988750 -2.0986998 -2.0979952 -2.0979794 -2.0979787 -2.0979522 -2.0978530 -2.0978136 -2.0965787 -2.0965241 -2.0851871 -2.0823469 -1.3149263 -1.2937015 -0.7702945 -0.7697977 -0.7642289 -0.7620971 -0.7593729 -0.7478782 -0.3740414 -0.3121890 0.0251496 0.0320932 0.0385614 0.0445976 0.0871149 0.0877515 0.1428082 0.1644243 0.2103315 0.2120300 0.2242370 0.2555575 0.2799354 0.3478078 0.3680775 0.3705935 0.3715198 0.3871067 0.5018431 0.5162649 0.5418426 0.5967732 0.7146384 0.7392892 0.7600532 0.8224348 0.8311217 0.8521409 0.8529626 0.9001376 0.9005247 0.9262537 0.9482898 0.9625630 1.0376869 1.0497113 1.1205849 1.1239154 1.1274601 1.1679425 1.2307059 1.3017539 1.3060578 1.3550786 1.4016983 1.4200466 1.4382442 1.4830821 1.5221550 1.5253681 1.5540218 1.6726133 1.6745649 1.6989962 1.7178455 1.7328782 1.7599464 1.8605418 1.8744848 1.8834572 1.9230207 1.9324490 1.9398292 1.9914466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1524.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 703.196 Mflops Seclr4(Backtransform (CPU)) : 0.090 227.253 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.32143 0.00000 64 MATRIX SIZE 943 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4828459 -3.4827836 -3.4803426 -3.4802795 -3.4730320 -3.4724930 -2.0988205 -2.0986805 -2.0980038 -2.0979798 -2.0979680 -2.0979210 -2.0978057 -2.0977917 -2.0965538 -2.0965393 -2.0847827 -2.0823538 -1.3138328 -1.2957541 -0.7711055 -0.7697149 -0.7636561 -0.7621743 -0.7595136 -0.7492627 -0.3667968 -0.3126769 0.0275523 0.0356134 0.0402849 0.0449355 0.0828679 0.0853029 0.1400836 0.1646548 0.2079111 0.2147416 0.2236305 0.2503187 0.2865417 0.3451257 0.3621051 0.3640133 0.3667785 0.3842853 0.5010597 0.5098039 0.5390248 0.5907744 0.7120647 0.7496998 0.7671336 0.8223899 0.8354419 0.8519959 0.8647901 0.8865542 0.9004726 0.9428482 0.9623859 0.9743920 1.0562232 1.0815963 1.0947694 1.1385754 1.1463029 1.1800851 1.2113218 1.2147089 1.2698879 1.3442169 1.3632466 1.3652258 1.4518653 1.5238927 1.5683011 1.6057718 1.6290249 1.6678721 1.6743876 1.7309202 1.7517107 1.7985856 1.8325920 1.8400670 1.8553850 1.8602939 1.8849579 1.8911471 1.9010202 1.9232935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3538.659 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1544.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 547.039 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.553 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.32143 0.08333 65 MATRIX SIZE 947 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4828462 -3.4827836 -3.4803430 -3.4802797 -3.4730318 -3.4724929 -2.0988234 -2.0987013 -2.0980154 -2.0979785 -2.0979777 -2.0979206 -2.0978291 -2.0977794 -2.0965543 -2.0965337 -2.0847825 -2.0823543 -1.3138327 -1.2957541 -0.7710854 -0.7697276 -0.7636562 -0.7621889 -0.7595136 -0.7492582 -0.3667786 -0.3126921 0.0275807 0.0356126 0.0404331 0.0449433 0.0828743 0.0851084 0.1399544 0.1641014 0.2084528 0.2146892 0.2237504 0.2503630 0.2865344 0.3451406 0.3620985 0.3640081 0.3667587 0.3842082 0.5016543 0.5098878 0.5394553 0.5907562 0.7119484 0.7493418 0.7665703 0.8231491 0.8340049 0.8524119 0.8630712 0.8876535 0.9012755 0.9416228 0.9620504 0.9754877 1.0486491 1.0753069 1.1082001 1.1380426 1.1454436 1.1744131 1.2157631 1.2216411 1.2723586 1.3451861 1.3629198 1.3671542 1.4494267 1.5257246 1.5665434 1.6018152 1.6220551 1.6593677 1.6812143 1.7264060 1.7546520 1.7939087 1.8392507 1.8407834 1.8516478 1.8597420 1.8899382 1.8904508 1.9027561 1.9303890 1.9979613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 663.236 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.962 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.32143 0.16667 66 MATRIX SIZE 953 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4828462 -3.4827837 -3.4803440 -3.4802802 -3.4730313 -3.4724931 -2.0988349 -2.0987080 -2.0980198 -2.0979904 -2.0979845 -2.0979255 -2.0978289 -2.0977905 -2.0965591 -2.0965220 -2.0847821 -2.0823551 -1.3138332 -1.2957541 -0.7710239 -0.7697639 -0.7636567 -0.7622356 -0.7595158 -0.7492436 -0.3667289 -0.3127330 0.0276556 0.0356111 0.0408523 0.0449630 0.0828909 0.0845646 0.1396047 0.1626627 0.2098585 0.2145498 0.2240802 0.2504848 0.2865147 0.3451897 0.3620869 0.3639984 0.3667054 0.3839845 0.5033595 0.5101261 0.5405712 0.5907071 0.7116284 0.7483894 0.7649741 0.8252313 0.8304450 0.8528757 0.8595122 0.8899642 0.9038340 0.9382058 0.9611062 0.9768902 1.0361052 1.0688438 1.1239596 1.1393730 1.1432502 1.1678290 1.2183963 1.2399198 1.2811037 1.3483058 1.3623285 1.3735752 1.4422487 1.5306172 1.5616953 1.5895638 1.5977506 1.6585826 1.6852869 1.7186427 1.7581077 1.7840667 1.8409682 1.8419606 1.8467412 1.8618781 1.8945244 1.9014314 1.9095117 1.9440383 1.9844019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4147.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1528.042 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 566.494 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.046 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.32143 0.25000 67 MATRIX SIZE 955 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4828462 -3.4827835 -3.4803441 -3.4802802 -3.4730319 -3.4724933 -2.0988353 -2.0987060 -2.0980219 -2.0979976 -2.0979784 -2.0979264 -2.0978329 -2.0977986 -2.0965624 -2.0965374 -2.0847809 -2.0823562 -1.3138332 -1.2957543 -0.7709287 -0.7698214 -0.7636565 -0.7622982 -0.7595156 -0.7492241 -0.3666605 -0.3127890 0.0277488 0.0356092 0.0414638 0.0449843 0.0829154 0.0837931 0.1391324 0.1608438 0.2116303 0.2143623 0.2245271 0.2506501 0.2864932 0.3452633 0.3620761 0.3639874 0.3666438 0.3836570 0.5059041 0.5104566 0.5419289 0.5906371 0.7111842 0.7471108 0.7627041 0.8262383 0.8279984 0.8504460 0.8588861 0.8919693 0.9078953 0.9333300 0.9597858 0.9743246 1.0294313 1.0636990 1.1237962 1.1405957 1.1502564 1.1662252 1.2214226 1.2569392 1.2965875 1.3548829 1.3621802 1.3856401 1.4310155 1.5365670 1.5554064 1.5614937 1.5712011 1.6656264 1.6875691 1.7122830 1.7588273 1.7712418 1.8269887 1.8430116 1.8456477 1.8689613 1.9044376 1.9047295 1.9265712 1.9562226 1.9901868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1574.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 852.149 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.297 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.32143 0.33333 68 MATRIX SIZE 959 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4828463 -3.4827840 -3.4803439 -3.4802809 -3.4730320 -3.4724940 -2.0988585 -2.0987082 -2.0980235 -2.0979985 -2.0979797 -2.0979220 -2.0978301 -2.0977972 -2.0965766 -2.0965426 -2.0847801 -2.0823575 -1.3138336 -1.2957547 -0.7708201 -0.7698922 -0.7636598 -0.7623614 -0.7595162 -0.7492043 -0.3665920 -0.3128448 0.0278344 0.0356058 0.0421268 0.0449922 0.0829383 0.0829840 0.1386659 0.1591639 0.2132623 0.2141778 0.2249642 0.2508137 0.2864725 0.3453418 0.3620611 0.3639767 0.3665830 0.3833161 0.5087304 0.5107900 0.5430534 0.5905648 0.7107484 0.7457813 0.7604111 0.8225473 0.8297116 0.8485394 0.8599144 0.8932668 0.9122375 0.9283977 0.9584000 0.9669095 1.0301540 1.0604103 1.1194778 1.1382457 1.1532055 1.1721313 1.2238756 1.2736116 1.3115562 1.3628220 1.3677020 1.4034645 1.4179627 1.5243887 1.5389019 1.5453273 1.5523222 1.6759642 1.6903409 1.7082933 1.7562234 1.7580020 1.8134305 1.8417530 1.8450665 1.8727357 1.9069136 1.9170903 1.9375743 1.9636381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4915.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1608.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 583.984 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.968 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.32143 0.41667 69 MATRIX SIZE 960 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4828462 -3.4827839 -3.4803441 -3.4802812 -3.4730316 -3.4724941 -2.0988583 -2.0987072 -2.0980155 -2.0979971 -2.0979814 -2.0979326 -2.0978412 -2.0977994 -2.0965755 -2.0965447 -2.0847795 -2.0823582 -1.3138336 -1.2957545 -0.7707248 -0.7699594 -0.7636607 -0.7624048 -0.7595154 -0.7491895 -0.3665419 -0.3128859 0.0278926 0.0356045 0.0426534 0.0449837 0.0823649 0.0829563 0.1383291 0.1580089 0.2140435 0.2143876 0.2252870 0.2509332 0.2864513 0.3454059 0.3620541 0.3639649 0.3665414 0.3830562 0.5110155 0.5110355 0.5436966 0.5905096 0.7104499 0.7447078 0.7587902 0.8200871 0.8291991 0.8510037 0.8592034 0.8939726 0.9154659 0.9250702 0.9573516 0.9593587 1.0333543 1.0588436 1.1166683 1.1366804 1.1507170 1.1779759 1.2252794 1.2894920 1.3193003 1.3638292 1.3824186 1.4101446 1.4251698 1.4900175 1.5188378 1.5357900 1.5546404 1.6857273 1.6945378 1.7062497 1.7415491 1.7573815 1.8032451 1.8402810 1.8457108 1.8710989 1.9132866 1.9271407 1.9406957 1.9666346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4793.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1540.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 935.286 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.450 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.32143 0.50000 70 MATRIX SIZE 952 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4828459 -3.4827839 -3.4803428 -3.4802801 -3.4730302 -3.4724947 -2.0988554 -2.0986976 -2.0979865 -2.0979814 -2.0979686 -2.0979114 -2.0978321 -2.0977982 -2.0965500 -2.0965226 -2.0847792 -2.0823580 -1.3138333 -1.2957544 -0.7706826 -0.7699869 -0.7636588 -0.7624198 -0.7595138 -0.7491828 -0.3665234 -0.3129006 0.0279156 0.0356043 0.0428584 0.0449759 0.0821336 0.0829645 0.1382073 0.1575999 0.2139929 0.2147863 0.2254082 0.2509818 0.2864521 0.3454373 0.3620546 0.3639676 0.3665288 0.3829646 0.5111242 0.5119056 0.5438910 0.5904843 0.7103520 0.7442815 0.7582265 0.8192350 0.8285788 0.8547798 0.8566124 0.8942094 0.9166798 0.9240386 0.9562226 0.9569712 1.0348686 1.0584363 1.1158764 1.1361476 1.1492621 1.1799182 1.2257172 1.2969494 1.3211848 1.3643249 1.3849558 1.4143493 1.4390766 1.4711330 1.5049471 1.5340029 1.5561541 1.6890997 1.6985675 1.7056422 1.7340692 1.7573406 1.7993475 1.8398258 1.8461147 1.8694756 1.9173616 1.9310728 1.9403962 1.9673678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4748.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 569.780 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.154 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.35714 0.00000 71 MATRIX SIZE 949 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4826215 -3.4825507 -3.4805812 -3.4805087 -3.4729812 -3.4725413 -2.0988078 -2.0986944 -2.0980529 -2.0980029 -2.0979771 -2.0979312 -2.0978059 -2.0977912 -2.0965526 -2.0965390 -2.0843806 -2.0824011 -1.3125851 -1.2978652 -0.7716540 -0.7695259 -0.7630855 -0.7622979 -0.7597039 -0.7507716 -0.3591355 -0.3141074 0.0300704 0.0394535 0.0438960 0.0448092 0.0779003 0.0812809 0.1354732 0.1556223 0.2148086 0.2169765 0.2267531 0.2458140 0.2935015 0.3428587 0.3560595 0.3562941 0.3638372 0.3801944 0.4993543 0.5188021 0.5364758 0.5838199 0.7160076 0.7505715 0.7609716 0.8133855 0.8327656 0.8679896 0.8749394 0.8834598 0.8949876 0.9551659 0.9617775 0.9771441 1.0452722 1.0831386 1.1027320 1.1510519 1.1630483 1.1870612 1.1906609 1.2066135 1.2798831 1.3550403 1.3605773 1.3824094 1.4598313 1.5394914 1.5783078 1.5817322 1.6185194 1.6635237 1.6825738 1.7298991 1.7606135 1.8020231 1.8119585 1.8189769 1.8474156 1.8514270 1.8560106 1.9115898 1.9277562 1.9518700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3538.659 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1572.737 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 993.308 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.185 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.35714 0.08333 72 MATRIX SIZE 947 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4826214 -3.4825508 -3.4805802 -3.4805086 -3.4729808 -3.4725412 -2.0988121 -2.0986942 -2.0980505 -2.0979983 -2.0979726 -2.0979107 -2.0978340 -2.0977790 -2.0965447 -2.0965269 -2.0843802 -2.0824014 -1.3125850 -1.2978653 -0.7716283 -0.7695326 -0.7630843 -0.7623124 -0.7597052 -0.7507716 -0.3591109 -0.3141255 0.0301209 0.0394531 0.0440430 0.0448284 0.0779056 0.0810183 0.1353940 0.1552420 0.2151770 0.2169319 0.2268666 0.2458519 0.2934989 0.3428810 0.3560598 0.3562877 0.3638030 0.3800901 0.4999862 0.5188976 0.5369407 0.5838262 0.7156874 0.7504032 0.7607645 0.8138831 0.8315544 0.8674582 0.8732312 0.8835183 0.8963880 0.9548679 0.9606770 0.9787607 1.0417288 1.0762779 1.1126742 1.1506667 1.1562474 1.1814527 1.2077975 1.2083747 1.2820572 1.3546682 1.3631691 1.3815445 1.4567749 1.5395512 1.5772776 1.5782847 1.6080345 1.6651404 1.6856927 1.7270347 1.7652623 1.7928435 1.8152399 1.8229207 1.8483625 1.8493016 1.8660579 1.9121489 1.9217481 1.9548265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3549.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1607.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 573.718 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.949 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.35714 0.16667 73 MATRIX SIZE 948 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4826214 -3.4825508 -3.4805805 -3.4805088 -3.4729804 -3.4725418 -2.0988109 -2.0986925 -2.0980346 -2.0980129 -2.0979668 -2.0979136 -2.0978269 -2.0977971 -2.0965551 -2.0965064 -2.0843796 -2.0824019 -1.3125853 -1.2978654 -0.7715614 -0.7695563 -0.7630844 -0.7623602 -0.7597053 -0.7507714 -0.3590447 -0.3141760 0.0302525 0.0394534 0.0444550 0.0448905 0.0779188 0.0802770 0.1351813 0.1542297 0.2161554 0.2168085 0.2271750 0.2459547 0.2934786 0.3429386 0.3560548 0.3562769 0.3637015 0.3797893 0.5017664 0.5191633 0.5381852 0.5838317 0.7147772 0.7499427 0.7601700 0.8152249 0.8284774 0.8642098 0.8709041 0.8836427 0.8999964 0.9540374 0.9576251 0.9814456 1.0346924 1.0684348 1.1221660 1.1497596 1.1521940 1.1810771 1.2108225 1.2319311 1.2888018 1.3562736 1.3696284 1.3794856 1.4477636 1.5378179 1.5675572 1.5762318 1.5829218 1.6699687 1.6915814 1.7223234 1.7741924 1.7795418 1.8143062 1.8287502 1.8510315 1.8512122 1.8846547 1.9105699 1.9148624 1.9567936 1.9879684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1749.745 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 893.099 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.756 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.35714 0.25000 74 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4826214 -3.4825507 -3.4805807 -3.4805088 -3.4729810 -3.4725417 -2.0988106 -2.0986920 -2.0980399 -2.0980173 -2.0979670 -2.0979139 -2.0978315 -2.0977984 -2.0965565 -2.0965215 -2.0843786 -2.0824029 -1.3125853 -1.2978653 -0.7714673 -0.7695929 -0.7630841 -0.7624263 -0.7597055 -0.7507699 -0.3589543 -0.3142454 0.0304199 0.0394523 0.0448473 0.0452026 0.0779377 0.0792131 0.1349009 0.1529046 0.2166439 0.2174286 0.2275935 0.2460934 0.2934527 0.3430204 0.3560499 0.3562597 0.3635731 0.3793642 0.5043299 0.5195293 0.5398191 0.5838378 0.7134371 0.7493039 0.7593174 0.8170318 0.8247208 0.8588189 0.8696979 0.8837534 0.9045536 0.9529131 0.9535705 0.9809243 1.0304951 1.0636859 1.1182552 1.1488548 1.1633578 1.1803805 1.2144740 1.2545362 1.3000274 1.3627468 1.3773828 1.3805489 1.4335981 1.5317823 1.5476910 1.5529319 1.5784264 1.6772498 1.6982977 1.7189822 1.7662041 1.7821925 1.8111337 1.8338700 1.8478404 1.8534221 1.9007243 1.9017152 1.9284620 1.9543432 1.9844348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5733.902 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1622.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1023.911 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.35714 0.33333 75 MATRIX SIZE 951 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4826213 -3.4825506 -3.4805810 -3.4805087 -3.4729806 -3.4725417 -2.0988147 -2.0986954 -2.0980426 -2.0980098 -2.0979731 -2.0979175 -2.0978282 -2.0977864 -2.0965542 -2.0965244 -2.0843778 -2.0824036 -1.3125853 -1.2978654 -0.7713667 -0.7696362 -0.7630843 -0.7624909 -0.7597051 -0.7507673 -0.3588636 -0.3143146 0.0305746 0.0394512 0.0449389 0.0458882 0.0779568 0.0780818 0.1346311 0.1516393 0.2164815 0.2186406 0.2280086 0.2462340 0.2934229 0.3431076 0.3560421 0.3562437 0.3634495 0.3789352 0.5070613 0.5198989 0.5413635 0.5838402 0.7119812 0.7486667 0.7584165 0.8185387 0.8213448 0.8553095 0.8676600 0.8838478 0.9087792 0.9500268 0.9517570 0.9761494 1.0308808 1.0611128 1.1135907 1.1482811 1.1753732 1.1775953 1.2176402 1.2751315 1.3121408 1.3757776 1.3761472 1.3974638 1.4165814 1.5157130 1.5231546 1.5269693 1.5830981 1.6853468 1.7065804 1.7171606 1.7535171 1.7883628 1.8087569 1.8367411 1.8373087 1.8505202 1.9007692 1.9115156 1.9471273 1.9499256 1.9992707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 855.806 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.102 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.35714 0.41667 76 MATRIX SIZE 951 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4826213 -3.4825510 -3.4805804 -3.4805093 -3.4729801 -3.4725420 -2.0988369 -2.0987002 -2.0980192 -2.0980068 -2.0979685 -2.0979220 -2.0978073 -2.0977983 -2.0965474 -2.0965145 -2.0843774 -2.0824046 -1.3125856 -1.2978657 -0.7712877 -0.7696725 -0.7630883 -0.7625371 -0.7597050 -0.7507667 -0.3587970 -0.3143658 0.0306805 0.0394504 0.0449831 0.0464656 0.0772043 0.0779690 0.1344412 0.1507460 0.2163637 0.2194915 0.2283048 0.2463331 0.2934070 0.3431771 0.3560350 0.3562319 0.3633618 0.3786176 0.5091842 0.5201707 0.5424255 0.5838377 0.7108359 0.7481938 0.7577303 0.8190632 0.8191283 0.8555183 0.8641352 0.8839192 0.9117231 0.9482044 0.9508915 0.9706354 1.0330050 1.0592202 1.1127519 1.1480517 1.1730220 1.1830160 1.2196251 1.2935617 1.3191645 1.3758491 1.3896972 1.4043298 1.4207287 1.4827923 1.5016003 1.5159211 1.5873159 1.6917603 1.7162793 1.7169235 1.7412249 1.7932352 1.8091701 1.8242679 1.8381629 1.8434235 1.9056181 1.9208131 1.9460130 1.9587167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4854.016 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1532.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 582.482 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.561 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.35714 0.50000 77 MATRIX SIZE 956 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4826220 -3.4825523 -3.4805802 -3.4805092 -3.4729794 -3.4725434 -2.0988452 -2.0987217 -2.0980247 -2.0980174 -2.0979781 -2.0979234 -2.0978319 -2.0978061 -2.0965445 -2.0965244 -2.0843777 -2.0824048 -1.3125856 -1.2978659 -0.7712592 -0.7696884 -0.7630883 -0.7625560 -0.7597084 -0.7507663 -0.3587728 -0.3143849 0.0307168 0.0394472 0.0449957 0.0466902 0.0768711 0.0779744 0.1343726 0.1504260 0.2163146 0.2197974 0.2284085 0.2463699 0.2933958 0.3432010 0.3560325 0.3562283 0.3633248 0.3784982 0.5099898 0.5202733 0.5427953 0.5838372 0.7103972 0.7480197 0.7574715 0.8182605 0.8191793 0.8576607 0.8609701 0.8839271 0.9127650 0.9478008 0.9505596 0.9682206 1.0341110 1.0582548 1.1132459 1.1479924 1.1708764 1.1853093 1.2202415 1.3027321 1.3203497 1.3758827 1.3877327 1.4097177 1.4413565 1.4590225 1.4883364 1.5131294 1.5889553 1.6941807 1.7159953 1.7281552 1.7295657 1.7954342 1.8121905 1.8165626 1.8381129 1.8396784 1.9084516 1.9244721 1.9443245 1.9639738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 883.132 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.329 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.39286 0.00000 78 MATRIX SIZE 939 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4823819 -3.4823048 -3.4808289 -3.4807505 -3.4729277 -3.4725920 -2.0987825 -2.0986932 -2.0980600 -2.0980164 -2.0979254 -2.0979030 -2.0978046 -2.0977894 -2.0965364 -2.0965238 -2.0839953 -2.0824897 -1.3111815 -1.2999911 -0.7718751 -0.7695517 -0.7625218 -0.7619786 -0.7599481 -0.7524962 -0.3514115 -0.3165399 0.0326325 0.0436039 0.0442227 0.0476799 0.0728118 0.0766428 0.1321287 0.1474688 0.2195572 0.2215109 0.2302738 0.2413949 0.3008442 0.3408060 0.3484226 0.3503457 0.3620198 0.3757871 0.5002551 0.5276659 0.5321262 0.5765414 0.7218803 0.7499380 0.7572973 0.8013823 0.8324127 0.8728029 0.8821944 0.8869106 0.8989943 0.9469690 0.9804302 0.9807041 1.0349739 1.0871609 1.1067603 1.1499637 1.1560215 1.1895444 1.1983824 1.1984224 1.3028044 1.3586487 1.3592740 1.4042780 1.4789928 1.5339920 1.5637960 1.6016233 1.6048824 1.6362883 1.7049280 1.7339688 1.7592717 1.7697932 1.7931581 1.8093016 1.8320808 1.8342010 1.8576567 1.9232688 1.9691739 1.9803479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3494.008 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1524.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 567.555 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.527 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.39286 0.08333 79 MATRIX SIZE 943 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4823827 -3.4823054 -3.4808293 -3.4807501 -3.4729266 -3.4725927 -2.0987857 -2.0986956 -2.0980732 -2.0980326 -2.0979305 -2.0979072 -2.0978167 -2.0977888 -2.0965231 -2.0965125 -2.0839954 -2.0824900 -1.3111812 -1.2999914 -0.7718547 -0.7695533 -0.7625222 -0.7619951 -0.7599461 -0.7525022 -0.3513853 -0.3165560 0.0326977 0.0436034 0.0442500 0.0477891 0.0728156 0.0763447 0.1320921 0.1472251 0.2195158 0.2217594 0.2303823 0.2414213 0.3008365 0.3408273 0.3484143 0.3503479 0.3619628 0.3756714 0.5008756 0.5277656 0.5325939 0.5765635 0.7214571 0.7500007 0.7573270 0.8017052 0.8313933 0.8727067 0.8805085 0.8850513 0.9000846 0.9467461 0.9792462 0.9830992 1.0335679 1.0805883 1.1141514 1.1435382 1.1560739 1.1908688 1.1996444 1.2107142 1.3036049 1.3543611 1.3652796 1.4028518 1.4759097 1.5318055 1.5603397 1.5903336 1.6053739 1.6416707 1.7076344 1.7326131 1.7648500 1.7678921 1.7865878 1.8109693 1.8334195 1.8437834 1.8588507 1.9245366 1.9637940 1.9761626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1557.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 806.938 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.39286 0.16667 80 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4823827 -3.4823054 -3.4808290 -3.4807504 -3.4729271 -3.4725927 -2.0987884 -2.0986907 -2.0980607 -2.0980349 -2.0979330 -2.0979162 -2.0978303 -2.0977940 -2.0965242 -2.0965144 -2.0839947 -2.0824904 -1.3111811 -1.2999914 -0.7717903 -0.7695570 -0.7625226 -0.7620469 -0.7599465 -0.7525139 -0.3513132 -0.3166005 0.0328693 0.0436034 0.0443259 0.0481132 0.0728265 0.0755082 0.1319997 0.1465687 0.2194160 0.2224128 0.2306772 0.2414988 0.3008131 0.3408877 0.3483928 0.3503507 0.3618194 0.3753474 0.5026035 0.5280412 0.5338679 0.5766279 0.7202939 0.7501447 0.7573963 0.8025334 0.8287619 0.8724508 0.8746911 0.8819891 0.9029324 0.9461681 0.9767460 0.9872241 1.0309407 1.0717843 1.1170383 1.1430153 1.1563517 1.1952083 1.2028780 1.2339879 1.3062132 1.3531110 1.3734331 1.3992410 1.4667911 1.5251207 1.5498652 1.5668117 1.6076790 1.6499386 1.7140776 1.7308307 1.7600047 1.7777117 1.7799066 1.8114096 1.8377481 1.8589689 1.8678588 1.9278665 1.9504078 1.9656576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 556.053 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.153 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.39286 0.25000 81 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4823827 -3.4823054 -3.4808291 -3.4807505 -3.4729277 -3.4725932 -2.0987885 -2.0986892 -2.0980583 -2.0980342 -2.0979319 -2.0979161 -2.0978284 -2.0978014 -2.0965439 -2.0965120 -2.0839942 -2.0824909 -1.3111814 -1.2999916 -0.7717031 -0.7695649 -0.7625225 -0.7621208 -0.7599466 -0.7525299 -0.3512149 -0.3166618 0.0330931 0.0436037 0.0444266 0.0486268 0.0728404 0.0743019 0.1318849 0.1456894 0.2192796 0.2232825 0.2310774 0.2416040 0.3007827 0.3409733 0.3483712 0.3503531 0.3616239 0.3748964 0.5050450 0.5284266 0.5355925 0.5767152 0.7186846 0.7502877 0.7574164 0.8035967 0.8254625 0.8675533 0.8720958 0.8783299 0.9065420 0.9453847 0.9737406 0.9887371 1.0297396 1.0655901 1.1101629 1.1562587 1.1570532 1.1980333 1.2069695 1.2581427 1.3110283 1.3583841 1.3844923 1.3950078 1.4525148 1.5149033 1.5322671 1.5393247 1.6122727 1.6570610 1.7211652 1.7299376 1.7498019 1.7768362 1.7928804 1.8123806 1.8455640 1.8545940 1.8958782 1.9317569 1.9346038 1.9541763 1.9910356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 752.781 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.189 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.39286 0.33333 82 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4823829 -3.4823054 -3.4808286 -3.4807501 -3.4729269 -3.4725930 -2.0987871 -2.0986898 -2.0980432 -2.0980326 -2.0979340 -2.0979205 -2.0978107 -2.0978075 -2.0965419 -2.0965034 -2.0839933 -2.0824917 -1.3111812 -1.2999914 -0.7716122 -0.7695767 -0.7625224 -0.7621905 -0.7599462 -0.7525440 -0.3511163 -0.3167234 0.0333052 0.0436048 0.0445237 0.0492399 0.0728548 0.0730091 0.1317844 0.1448279 0.2191460 0.2241286 0.2314746 0.2417106 0.3007564 0.3410679 0.3483522 0.3503570 0.3614420 0.3744470 0.5075914 0.5288154 0.5372976 0.5767981 0.7170392 0.7503970 0.7573349 0.8045108 0.8224357 0.8625050 0.8717350 0.8736902 0.9098921 0.9446124 0.9715032 0.9863919 1.0307945 1.0602891 1.1082373 1.1580995 1.1693662 1.1963780 1.2107030 1.2786944 1.3175247 1.3726857 1.3916114 1.3990421 1.4361277 1.5039196 1.5074474 1.5120436 1.6177697 1.6622749 1.7254408 1.7296164 1.7452041 1.7752211 1.8075752 1.8144507 1.8424901 1.8559661 1.9113960 1.9197451 1.9445043 1.9484343 1.9947650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 562.894 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.094 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.39286 0.41667 83 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4823828 -3.4823048 -3.4808285 -3.4807507 -3.4729266 -3.4725934 -2.0988003 -2.0986932 -2.0980376 -2.0980332 -2.0979272 -2.0979173 -2.0978039 -2.0977927 -2.0965328 -2.0964962 -2.0839927 -2.0824925 -1.3111817 -1.2999914 -0.7715439 -0.7695874 -0.7625242 -0.7622418 -0.7599456 -0.7525559 -0.3510437 -0.3167685 0.0334516 0.0436054 0.0445908 0.0497663 0.0719947 0.0728635 0.1317208 0.1442064 0.2190503 0.2247315 0.2317610 0.2417871 0.3007369 0.3411332 0.3483408 0.3503564 0.3613056 0.3741197 0.5095256 0.5291065 0.5385252 0.5768626 0.7158017 0.7504704 0.7571965 0.8049794 0.8203606 0.8609511 0.8687275 0.8714785 0.9122203 0.9440205 0.9707047 0.9827220 1.0332039 1.0546049 1.1117369 1.1590653 1.1780348 1.1917865 1.2132407 1.2929539 1.3237902 1.3897097 1.3929234 1.4094016 1.4305511 1.4789159 1.4869881 1.4955226 1.6221144 1.6651146 1.7263259 1.7294836 1.7455747 1.7773793 1.8159057 1.8200988 1.8280798 1.8651246 1.8943935 1.9319035 1.9374313 1.9658257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 564.394 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.701 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.39286 0.50000 84 MATRIX SIZE 946 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4823830 -3.4823070 -3.4808281 -3.4807506 -3.4729259 -3.4725947 -2.0988048 -2.0987018 -2.0980393 -2.0980326 -2.0979322 -2.0979188 -2.0978310 -2.0978034 -2.0965305 -2.0965016 -2.0839931 -2.0824925 -1.3111817 -1.2999919 -0.7715174 -0.7695912 -0.7625254 -0.7622626 -0.7599493 -0.7525597 -0.3510171 -0.3167853 0.0335037 0.0436015 0.0446131 0.0499782 0.0716060 0.0728675 0.1316992 0.1439813 0.2190074 0.2249506 0.2318560 0.2418149 0.3007229 0.3411591 0.3483348 0.3503600 0.3612530 0.3739985 0.5102510 0.5292125 0.5389671 0.5768802 0.7153354 0.7504986 0.7571244 0.8050866 0.8196232 0.8616475 0.8657764 0.8713638 0.9130420 0.9437975 0.9707324 0.9809261 1.0347686 1.0517005 1.1141738 1.1594577 1.1809886 1.1892397 1.2140565 1.2981615 1.3268134 1.3891554 1.4038378 1.4077179 1.4489127 1.4536685 1.4736962 1.4923564 1.6237394 1.6659271 1.7265293 1.7294261 1.7458206 1.7803241 1.8163422 1.8207528 1.8259339 1.8680934 1.8877441 1.9346038 1.9351846 1.9748972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1592.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 914.806 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.737 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.42857 0.00000 85 MATRIX SIZE 945 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4821329 -3.4820505 -3.4810871 -3.4810031 -3.4728732 -3.4726463 -2.0987419 -2.0987001 -2.0980760 -2.0980635 -2.0979305 -2.0979126 -2.0978109 -2.0978050 -2.0965461 -2.0965268 -2.0836386 -2.0826241 -1.3096244 -1.3020926 -0.7718065 -0.7698750 -0.7619829 -0.7611159 -0.7602490 -0.7543623 -0.3438640 -0.3200560 0.0351556 0.0431595 0.0480300 0.0517440 0.0676784 0.0715254 0.1304222 0.1407404 0.2224611 0.2273762 0.2331943 0.2371191 0.3084706 0.3392010 0.3404251 0.3453515 0.3615145 0.3714485 0.5032743 0.5264433 0.5363441 0.5689705 0.7295994 0.7486095 0.7558148 0.7879977 0.8343183 0.8620610 0.8938504 0.8974598 0.9051476 0.9381809 0.9851989 0.9969587 1.0288102 1.0925639 1.1050331 1.1231895 1.1615650 1.1902605 1.1989811 1.2034267 1.3245774 1.3549665 1.3747933 1.4276064 1.5053242 1.5181417 1.5528222 1.5845893 1.5983184 1.6376129 1.7134954 1.7335338 1.7426061 1.7479847 1.7886887 1.8094192 1.8129071 1.8137826 1.8701307 1.9264333 1.9988465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 562.155 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.354 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.42857 0.08333 86 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4821325 -3.4820505 -3.4810867 -3.4810033 -3.4728715 -3.4726461 -2.0987382 -2.0987003 -2.0980798 -2.0980437 -2.0979351 -2.0979191 -2.0978168 -2.0977943 -2.0965148 -2.0965122 -2.0836381 -2.0826244 -1.3096242 -1.3020925 -0.7717867 -0.7698696 -0.7619838 -0.7611304 -0.7602486 -0.7543685 -0.3438396 -0.3200652 0.0352282 0.0431998 0.0480304 0.0517807 0.0676818 0.0712386 0.1304148 0.1406037 0.2224349 0.2275426 0.2332985 0.2371393 0.3084573 0.3392232 0.3404176 0.3453636 0.3614498 0.3713423 0.5038583 0.5269089 0.5364469 0.5690151 0.7291877 0.7488440 0.7559911 0.7881823 0.8334747 0.8618383 0.8914471 0.8950222 0.9059496 0.9381104 0.9875514 0.9966366 1.0285328 1.0860808 1.1123612 1.1184214 1.1619983 1.1914725 1.2000104 1.2142767 1.3245055 1.3535482 1.3776462 1.4256352 1.5029571 1.5151721 1.5493047 1.5701449 1.6071089 1.6387755 1.7147564 1.7350397 1.7425734 1.7531461 1.7827469 1.8057612 1.8145532 1.8241989 1.8727716 1.9287785 1.9925399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 719.051 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.094 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.42857 0.16667 87 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4821328 -3.4820506 -3.4810868 -3.4810029 -3.4728719 -3.4726464 -2.0987394 -2.0986907 -2.0980868 -2.0980442 -2.0979364 -2.0979212 -2.0978287 -2.0977942 -2.0965140 -2.0965128 -2.0836378 -2.0826247 -1.3096239 -1.3020927 -0.7717313 -0.7698558 -0.7619837 -0.7611846 -0.7602467 -0.7543914 -0.3437732 -0.3200914 0.0354218 0.0433113 0.0480311 0.0518988 0.0676902 0.0704332 0.1303969 0.1402308 0.2223590 0.2279818 0.2335788 0.2371872 0.3084365 0.3392778 0.3403963 0.3453735 0.3612652 0.3710287 0.5054691 0.5281761 0.5367220 0.5691404 0.7281171 0.7494357 0.7564116 0.7886050 0.8312626 0.8612462 0.8842459 0.8901922 0.9080410 0.9378954 0.9912536 0.9964970 1.0280889 1.0769433 1.1074045 1.1271610 1.1632861 1.1947263 1.2064666 1.2341629 1.3253980 1.3523545 1.3844507 1.4205067 1.4953933 1.5069664 1.5385807 1.5480482 1.6149280 1.6423878 1.7144948 1.7410092 1.7427567 1.7665205 1.7716566 1.8033929 1.8197713 1.8410112 1.8803814 1.9342617 1.9769221 1.9986660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 558.283 Mflops Seclr4(Backtransform (CPU)) : 0.090 226.290 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.42857 0.25000 88 MATRIX SIZE 941 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4821328 -3.4820507 -3.4810865 -3.4810029 -3.4728722 -3.4726466 -2.0987395 -2.0986868 -2.0980598 -2.0980539 -2.0979346 -2.0979222 -2.0978200 -2.0978022 -2.0965339 -2.0965045 -2.0836371 -2.0826248 -1.3096241 -1.3020928 -0.7716528 -0.7698387 -0.7619838 -0.7612584 -0.7602464 -0.7544224 -0.3436819 -0.3201273 0.0356819 0.0434679 0.0480333 0.0521175 0.0677002 0.0692733 0.1303825 0.1397232 0.2222590 0.2285716 0.2339601 0.2372538 0.3084056 0.3393585 0.3403697 0.3453876 0.3610181 0.3705988 0.5077163 0.5299134 0.5371064 0.5693119 0.7267825 0.7501911 0.7568410 0.7890162 0.8284319 0.8604327 0.8758051 0.8841991 0.9107068 0.9376067 0.9918754 0.9972037 1.0281013 1.0677275 1.1029170 1.1422033 1.1653395 1.1990079 1.2117253 1.2535965 1.3304042 1.3565268 1.3934699 1.4141477 1.4819146 1.4956180 1.5212287 1.5262084 1.6185451 1.6479000 1.7109156 1.7429880 1.7451276 1.7675257 1.7844170 1.8021657 1.8286981 1.8545659 1.8950159 1.9408462 1.9557431 1.9851570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1547.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 624.782 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.42857 0.33333 89 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4821326 -3.4820503 -3.4810858 -3.4810025 -3.4728716 -3.4726463 -2.0987379 -2.0986855 -2.0980490 -2.0980372 -2.0979303 -2.0979199 -2.0978104 -2.0978018 -2.0965299 -2.0964997 -2.0836363 -2.0826252 -1.3096239 -1.3020925 -0.7715719 -0.7698210 -0.7619830 -0.7613299 -0.7602462 -0.7544526 -0.3435906 -0.3201636 0.0359378 0.0436308 0.0480352 0.0524232 0.0677112 0.0680271 0.1303826 0.1392153 0.2221611 0.2291532 0.2343365 0.2373223 0.3083791 0.3394410 0.3403490 0.3454043 0.3607799 0.3701759 0.5100277 0.5316574 0.5374965 0.5694807 0.7255600 0.7509560 0.7570848 0.7891982 0.8257869 0.8596176 0.8694080 0.8778414 0.9132078 0.9373255 0.9914772 0.9959770 1.0292724 1.0573609 1.1073765 1.1562445 1.1677023 1.2031272 1.2110886 1.2661886 1.3418534 1.3698623 1.4036759 1.4085113 1.4641503 1.4841251 1.4993389 1.5061619 1.6188095 1.6536944 1.7073331 1.7408434 1.7431011 1.7738385 1.8031406 1.8049552 1.8408638 1.8549163 1.9179083 1.9320329 1.9479669 1.9728078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3904.885 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1576.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 563.592 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.42857 0.41667 90 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4821329 -3.4820502 -3.4810857 -3.4810030 -3.4728710 -3.4726471 -2.0987520 -2.0986879 -2.0980416 -2.0980408 -2.0979292 -2.0979175 -2.0978047 -2.0977929 -2.0965161 -2.0964946 -2.0836359 -2.0826259 -1.3096242 -1.3020926 -0.7715132 -0.7698103 -0.7619850 -0.7613825 -0.7602459 -0.7544755 -0.3435234 -0.3201904 0.0361204 0.0437499 0.0480365 0.0527205 0.0670425 0.0677171 0.1303904 0.1388421 0.2220887 0.2295731 0.2346059 0.2373707 0.3083567 0.3395009 0.3403325 0.3454121 0.3606041 0.3698661 0.5117625 0.5329332 0.5377824 0.5696036 0.7247186 0.7515316 0.7571307 0.7891247 0.8239417 0.8590184 0.8663698 0.8723985 0.9149489 0.9370989 0.9913447 0.9936876 1.0322257 1.0475575 1.1154536 1.1663889 1.1696391 1.2060507 1.2063172 1.2713177 1.3559901 1.3907223 1.4048685 1.4119584 1.4484023 1.4750870 1.4755838 1.4902184 1.6174541 1.6579683 1.7058723 1.7357610 1.7430797 1.7801634 1.8117230 1.8187355 1.8466164 1.8540947 1.9099177 1.9364309 1.9572103 1.9635555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1566.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 565.820 Mflops Seclr4(Backtransform (CPU)) : 0.080 250.802 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.42857 0.50000 91 MATRIX SIZE 934 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4821328 -3.4820502 -3.4810856 -3.4810029 -3.4728704 -3.4726467 -2.0987426 -2.0986985 -2.0980482 -2.0980297 -2.0979279 -2.0979130 -2.0977949 -2.0977906 -2.0965139 -2.0964812 -2.0836360 -2.0826259 -1.3096243 -1.3020921 -0.7714910 -0.7698068 -0.7619821 -0.7614029 -0.7602479 -0.7544818 -0.3434985 -0.3202003 0.0361867 0.0437928 0.0480358 0.0528502 0.0666627 0.0677206 0.1303954 0.1387057 0.2220610 0.2297265 0.2347056 0.2373892 0.3083493 0.3395230 0.3403298 0.3454173 0.3605417 0.3697549 0.5124086 0.5334042 0.5378884 0.5696491 0.7244197 0.7517489 0.7571225 0.7890518 0.8232871 0.8587891 0.8659871 0.8698492 0.9155603 0.9370399 0.9914617 0.9925158 1.0354680 1.0418509 1.1194625 1.1701110 1.1704083 1.2034964 1.2070824 1.2724456 1.3631327 1.4036640 1.4084061 1.4094853 1.4435790 1.4609959 1.4724137 1.4831153 1.6166785 1.6595332 1.7057277 1.7336830 1.7430487 1.7824829 1.8167756 1.8253016 1.8405276 1.8618071 1.8985788 1.9413369 1.9599526 1.9641539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4044.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1544.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 935.844 Mflops Seclr4(Backtransform (CPU)) : 0.110 183.438 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.46429 0.00000 92 MATRIX SIZE 947 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4818751 -3.4817898 -3.4813498 -3.4812633 -3.4728172 -3.4727018 -2.0987236 -2.0987071 -2.0980849 -2.0980774 -2.0979373 -2.0979349 -2.0978247 -2.0978038 -2.0965434 -2.0965270 -2.0833175 -2.0828071 -1.3079212 -1.3041337 -0.7714880 -0.7704062 -0.7614789 -0.7606061 -0.7597779 -0.7562681 -0.3367377 -0.3246577 0.0375580 0.0416496 0.0526965 0.0561874 0.0625739 0.0662225 0.1304557 0.1356363 0.2256929 0.2318097 0.2330497 0.2347289 0.3163092 0.3323591 0.3385079 0.3415215 0.3623670 0.3675676 0.5079266 0.5200834 0.5448231 0.5611479 0.7379079 0.7468474 0.7571659 0.7747083 0.8383993 0.8524957 0.9019848 0.9041226 0.9124449 0.9292661 0.9907235 1.0019342 1.0376300 1.0865460 1.0984521 1.1098602 1.1678331 1.1823350 1.2044494 1.2061944 1.3329386 1.3473483 1.4152663 1.4515266 1.4978276 1.5081333 1.5488743 1.5694660 1.5859236 1.6655112 1.6709881 1.7284727 1.7523508 1.7553425 1.7902840 1.7917421 1.7958463 1.8057884 1.8875244 1.9199316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 569.735 Mflops Seclr4(Backtransform (CPU)) : 0.090 221.370 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.46429 0.08333 93 MATRIX SIZE 941 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4818751 -3.4817898 -3.4813490 -3.4812627 -3.4728151 -3.4727018 -2.0987217 -2.0987077 -2.0980870 -2.0980579 -2.0979373 -2.0979231 -2.0978174 -2.0978000 -2.0965171 -2.0965152 -2.0833170 -2.0828073 -1.3079211 -1.3041337 -0.7714711 -0.7703954 -0.7614784 -0.7606058 -0.7597916 -0.7562779 -0.3367191 -0.3246576 0.0376302 0.0417017 0.0526975 0.0561312 0.0625765 0.0659888 0.1304554 0.1355750 0.2256761 0.2319301 0.2330593 0.2348283 0.3163039 0.3323563 0.3385271 0.3415320 0.3622937 0.3674691 0.5084632 0.5205531 0.5449224 0.5612153 0.7376426 0.7470894 0.7573886 0.7748131 0.8377267 0.8521380 0.8991717 0.9011738 0.9129945 0.9293636 0.9930140 1.0026440 1.0373247 1.0828976 1.0999991 1.1088328 1.1685757 1.1834593 1.2069967 1.2145627 1.3328733 1.3472099 1.4164167 1.4490501 1.4947456 1.5080995 1.5444738 1.5556984 1.5928170 1.6656936 1.6727255 1.7322301 1.7564136 1.7565277 1.7875272 1.7937330 1.7957794 1.8068228 1.8911591 1.9231793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 830.011 Mflops Seclr4(Backtransform (CPU)) : 0.100 200.592 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.46429 0.16667 94 MATRIX SIZE 939 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4818751 -3.4817897 -3.4813489 -3.4812625 -3.4728149 -3.4727019 -2.0987213 -2.0987066 -2.0980804 -2.0980593 -2.0979363 -2.0979250 -2.0978134 -2.0977961 -2.0965161 -2.0965091 -2.0833170 -2.0828074 -1.3079211 -1.3041337 -0.7714234 -0.7703685 -0.7614788 -0.7606051 -0.7598395 -0.7563104 -0.3366684 -0.3246576 0.0378247 0.0418475 0.0526999 0.0559849 0.0625819 0.0653329 0.1304557 0.1354066 0.2256334 0.2322460 0.2330794 0.2350941 0.3162820 0.3323360 0.3385719 0.3415525 0.3620784 0.3671852 0.5099330 0.5218377 0.5451851 0.5613975 0.7370389 0.7477430 0.7578800 0.7749610 0.8359293 0.8511611 0.8914274 0.8946939 0.9144067 0.9296175 0.9975035 1.0045025 1.0357135 1.0736331 1.1000046 1.1147179 1.1706774 1.1865318 1.2156592 1.2300824 1.3343055 1.3481927 1.4195713 1.4425499 1.4864360 1.5078652 1.5298099 1.5343680 1.5975316 1.6649930 1.6774812 1.7399896 1.7619694 1.7657440 1.7761280 1.7957301 1.7997175 1.8179349 1.8997905 1.9305568 1.9997025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 569.735 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.447 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.46429 0.25000 95 MATRIX SIZE 941 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4818747 -3.4817894 -3.4813488 -3.4812626 -3.4728155 -3.4727023 -2.0987227 -2.0987064 -2.0980677 -2.0980618 -2.0979329 -2.0979310 -2.0978123 -2.0978103 -2.0965300 -2.0965243 -2.0833169 -2.0828076 -1.3079212 -1.3041339 -0.7713582 -0.7703315 -0.7614788 -0.7606050 -0.7599085 -0.7563568 -0.3365991 -0.3246585 0.0380942 0.0420580 0.0527033 0.0558111 0.0625887 0.0643951 0.1304632 0.1351737 0.2255714 0.2326752 0.2331030 0.2354551 0.3162518 0.3323087 0.3386324 0.3415801 0.3617785 0.3667978 0.5119726 0.5236084 0.5455430 0.5616446 0.7364700 0.7487438 0.7582460 0.7748668 0.8335885 0.8498392 0.8823712 0.8869213 0.9162162 0.9299480 1.0010080 1.0065228 1.0322955 1.0616365 1.1039404 1.1271664 1.1737575 1.1907190 1.2228743 1.2438495 1.3417128 1.3540325 1.4239849 1.4342051 1.4753269 1.5040574 1.5069021 1.5155883 1.5963221 1.6621856 1.6837786 1.7447649 1.7604360 1.7750782 1.7759267 1.7994500 1.8096172 1.8375599 1.9097161 1.9382875 1.9802891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3904.885 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1576.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 658.655 Mflops Seclr4(Backtransform (CPU)) : 0.090 221.458 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.46429 0.33333 96 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4818750 -3.4817895 -3.4813485 -3.4812620 -3.4728151 -3.4727022 -2.0987209 -2.0986933 -2.0980543 -2.0980526 -2.0979325 -2.0979280 -2.0978053 -2.0978025 -2.0965071 -2.0964984 -2.0833160 -2.0828075 -1.3079208 -1.3041340 -0.7712896 -0.7702931 -0.7614780 -0.7606030 -0.7599755 -0.7564007 -0.3365291 -0.3246592 0.0383710 0.0422823 0.0527065 0.0556806 0.0625973 0.0633979 0.1304779 0.1349384 0.2255111 0.2331068 0.2331278 0.2358139 0.3162225 0.3322802 0.3386979 0.3416111 0.3614903 0.3664146 0.5140580 0.5253950 0.5459046 0.5618924 0.7361773 0.7499507 0.7582442 0.7743606 0.8313525 0.8485350 0.8750781 0.8796128 0.9179322 0.9302529 1.0029398 1.0072136 1.0293247 1.0498186 1.1137598 1.1408518 1.1771022 1.1949303 1.2234035 1.2501358 1.3584226 1.3680335 1.4264379 1.4285343 1.4644273 1.4772342 1.4915534 1.5069489 1.5909899 1.6582704 1.6896685 1.7463629 1.7513283 1.7736382 1.7921026 1.8157020 1.8223749 1.8546274 1.9196710 1.9438417 1.9590920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3879.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1566.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 559.987 Mflops Seclr4(Backtransform (CPU)) : 0.100 200.642 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.46429 0.41667 97 MATRIX SIZE 934 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4818750 -3.4817888 -3.4813486 -3.4812625 -3.4728146 -3.4727018 -2.0987274 -2.0986948 -2.0980518 -2.0980405 -2.0979301 -2.0979242 -2.0978052 -2.0977904 -2.0964990 -2.0964956 -2.0833153 -2.0828076 -1.3079210 -1.3041333 -0.7712391 -0.7702663 -0.7614779 -0.7606022 -0.7600240 -0.7564330 -0.3364778 -0.3246596 0.0385775 0.0424553 0.0527098 0.0556258 0.0626012 0.0626152 0.1304940 0.1347629 0.2254675 0.2331455 0.2334151 0.2360772 0.3162011 0.3322628 0.3387466 0.3416284 0.3612819 0.3661385 0.5156075 0.5267163 0.5461720 0.5620741 0.7361413 0.7510320 0.7579893 0.7736189 0.8297740 0.8475902 0.8708975 0.8742366 0.9191286 0.9304623 1.0031457 1.0072079 1.0293771 1.0400656 1.1242704 1.1518055 1.1797285 1.1980350 1.2190886 1.2502500 1.3803684 1.3889849 1.4210968 1.4305853 1.4532371 1.4564681 1.4670969 1.5055789 1.5850865 1.6551285 1.6936710 1.7459117 1.7468392 1.7713579 1.8064745 1.8329125 1.8347079 1.8608291 1.9308502 1.9408460 1.9456452 1.9960669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1597.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 529.939 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.935 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.46429 0.50000 98 MATRIX SIZE 934 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4818751 -3.4817895 -3.4813482 -3.4812622 -3.4728143 -3.4727022 -2.0987306 -2.0987041 -2.0980431 -2.0980387 -2.0979292 -2.0979169 -2.0977933 -2.0977928 -2.0965058 -2.0964992 -2.0833155 -2.0828072 -1.3079207 -1.3041337 -0.7712204 -0.7702556 -0.7614767 -0.7606049 -0.7600449 -0.7564428 -0.3364587 -0.3246601 0.0386545 0.0425187 0.0527083 0.0556178 0.0623141 0.0626042 0.1305005 0.1346978 0.2254508 0.2331538 0.2335273 0.2361650 0.3161939 0.3322579 0.3387635 0.3416366 0.3612081 0.3660389 0.5161779 0.5271991 0.5462715 0.5621407 0.7361616 0.7514848 0.7578455 0.7732455 0.8292136 0.8472435 0.8697516 0.8720952 0.9195452 0.9305478 1.0027379 1.0073446 1.0321221 1.0340615 1.1289530 1.1561034 1.1807523 1.1991641 1.2163846 1.2493784 1.3932821 1.4061059 1.4192261 1.4232355 1.4474657 1.4500725 1.4535404 1.5049902 1.5825457 1.6539549 1.6950768 1.7441627 1.7469384 1.7706474 1.8122569 1.8403232 1.8420831 1.8592050 1.9330914 1.9381978 1.9442269 1.9903871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4186.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1570.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 706.199 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.497 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.50000 0.00000 99 MATRIX SIZE 958 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4816141 -3.4816141 -3.4815266 -3.4815266 -3.4727605 -3.4727605 -2.0987300 -2.0987300 -2.0981068 -2.0981068 -2.0979449 -2.0979449 -2.0978300 -2.0978300 -2.0965523 -2.0965523 -2.0830392 -2.0830392 -1.3060851 -1.3060851 -0.7709915 -0.7709915 -0.7610183 -0.7610183 -0.7581168 -0.7581168 -0.3302683 -0.3302683 0.0397516 0.0397516 0.0575609 0.0575609 0.0610389 0.0610389 0.1322031 0.1322031 0.2292293 0.2292293 0.2343280 0.2343280 0.3242962 0.3242962 0.3391920 0.3391920 0.3644485 0.3644485 0.5137083 0.5137083 0.5530932 0.5530932 0.7439087 0.7439087 0.7634752 0.7634752 0.8445160 0.8445160 0.9056347 0.9056347 0.9205727 0.9205727 0.9969290 0.9969290 1.0601743 1.0601743 1.1041913 1.1041913 1.1747777 1.1747777 1.2066723 1.2066723 1.3393370 1.3393370 1.4647130 1.4647130 1.4752233 1.4752233 1.5573953 1.5573953 1.6185688 1.6185688 1.7021399 1.7021399 1.7718819 1.7718819 1.7727908 1.7727908 1.7996709 1.7996709 1.9056879 1.9056879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 705.492 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.356 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.50000 0.08333 100 MATRIX SIZE 946 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4816134 -3.4816134 -3.4815263 -3.4815263 -3.4727587 -3.4727587 -2.0987200 -2.0987200 -2.0980850 -2.0980850 -2.0979375 -2.0979375 -2.0978145 -2.0978145 -2.0965199 -2.0965199 -2.0830389 -2.0830389 -1.3060848 -1.3060848 -0.7709755 -0.7709755 -0.7610174 -0.7610174 -0.7581270 -0.7581270 -0.3302579 -0.3302579 0.0398170 0.0398170 0.0575624 0.0575624 0.0608874 0.0608874 0.1321867 0.1321867 0.2292257 0.2292257 0.2344300 0.2344300 0.3242915 0.3242915 0.3392156 0.3392156 0.3643648 0.3643648 0.5142019 0.5142019 0.5531789 0.5531789 0.7439544 0.7439544 0.7636100 0.7636100 0.8440084 0.8440084 0.9026018 0.9026018 0.9208823 0.9208823 0.9986331 0.9986331 1.0593131 1.0593131 1.1034400 1.1034400 1.1757676 1.1757676 1.2119496 1.2119496 1.3393978 1.3393978 1.4652041 1.4652041 1.4723456 1.4723456 1.5505263 1.5505263 1.6198348 1.6198348 1.7047117 1.7047117 1.7737303 1.7737303 1.7777336 1.7777336 1.7957262 1.7957262 1.9094388 1.9094388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1566.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 683.254 Mflops Seclr4(Backtransform (CPU)) : 0.040 490.700 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.50000 0.16667 101 MATRIX SIZE 934 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4816125 -3.4816125 -3.4815255 -3.4815255 -3.4727577 -3.4727577 -2.0987181 -2.0987181 -2.0980614 -2.0980614 -2.0979260 -2.0979260 -2.0977943 -2.0977943 -2.0965087 -2.0965087 -2.0830387 -2.0830387 -1.3060846 -1.3060846 -0.7709368 -0.7709368 -0.7610163 -0.7610163 -0.7581659 -0.7581659 -0.3302307 -0.3302307 0.0399943 0.0399943 0.0575670 0.0575670 0.0604673 0.0604673 0.1321411 0.1321411 0.2292180 0.2292180 0.2347006 0.2347006 0.3242785 0.3242785 0.3392504 0.3392504 0.3641221 0.3641221 0.5155605 0.5155605 0.5534144 0.5534144 0.7441566 0.7441566 0.7638176 0.7638176 0.8426331 0.8426331 0.8951024 0.8951024 0.9217044 0.9217044 1.0023871 1.0023871 1.0550271 1.0550271 1.1053116 1.1053116 1.1784714 1.1784714 1.2235565 1.2235565 1.3410760 1.3410760 1.4647280 1.4647280 1.4664161 1.4664161 1.5336845 1.5336845 1.6206904 1.6206904 1.7110363 1.7110363 1.7795698 1.7795698 1.7813747 1.7813747 1.7963981 1.7963981 1.9179686 1.9179686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1051.443 Mflops Seclr4(Backtransform (CPU)) : 0.090 221.841 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.50000 0.25000 102 MATRIX SIZE 942 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4816128 -3.4816128 -3.4815258 -3.4815258 -3.4727587 -3.4727587 -2.0987194 -2.0987194 -2.0980686 -2.0980686 -2.0979330 -2.0979330 -2.0978117 -2.0978117 -2.0965295 -2.0965295 -2.0830388 -2.0830388 -1.3060849 -1.3060849 -0.7708849 -0.7708849 -0.7610168 -0.7610168 -0.7582264 -0.7582264 -0.3301939 -0.3301939 0.0402448 0.0402448 0.0575713 0.0575713 0.0598809 0.0598809 0.1320784 0.1320784 0.2291955 0.2291955 0.2350647 0.2350647 0.3242442 0.3242442 0.3392910 0.3392910 0.3637750 0.3637750 0.5174274 0.5174274 0.5537219 0.5537219 0.7446923 0.7446923 0.7637044 0.7637044 0.8407908 0.8407908 0.8862718 0.8862718 0.9227211 0.9227211 1.0060750 1.0060750 1.0469351 1.0469351 1.1136448 1.1136448 1.1822557 1.1822557 1.2332842 1.2332842 1.3484199 1.3484199 1.4547206 1.4547206 1.4675758 1.4675758 1.5122155 1.5122155 1.6181948 1.6181948 1.7180363 1.7180363 1.7713209 1.7713209 1.7896790 1.7896790 1.8158225 1.8158225 1.9266436 1.9266436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 700.886 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.849 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.50000 0.33333 103 MATRIX SIZE 938 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4816128 -3.4816128 -3.4815257 -3.4815257 -3.4727585 -3.4727585 -2.0987175 -2.0987175 -2.0980585 -2.0980585 -2.0979309 -2.0979309 -2.0978052 -2.0978052 -2.0965071 -2.0965071 -2.0830386 -2.0830386 -1.3060849 -1.3060849 -0.7708308 -0.7708308 -0.7610164 -0.7610164 -0.7582830 -0.7582830 -0.3301567 -0.3301567 0.0405111 0.0405111 0.0575766 0.0575766 0.0592825 0.0592825 0.1320175 0.1320175 0.2291783 0.2291783 0.2354292 0.2354292 0.3242140 0.3242140 0.3393372 0.3393372 0.3634403 0.3634403 0.5193255 0.5193255 0.5540360 0.5540360 0.7456284 0.7456284 0.7630464 0.7630464 0.8390085 0.8390085 0.8786628 0.8786628 0.9236987 0.9236987 1.0087312 1.0087312 1.0383602 1.0383602 1.1258748 1.1258748 1.1862151 1.1862151 1.2358147 1.2358147 1.3645961 1.3645961 1.4451354 1.4451354 1.4663518 1.4663518 1.4905118 1.4905118 1.6130424 1.6130424 1.7233938 1.7233938 1.7629663 1.7629663 1.8027985 1.8027985 1.8375296 1.8375296 1.9322946 1.9322946 1.9927557 1.9927557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 696.506 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.228 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.50000 0.41667 104 MATRIX SIZE 940 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4816127 -3.4816127 -3.4815261 -3.4815261 -3.4727587 -3.4727587 -2.0987210 -2.0987210 -2.0980559 -2.0980559 -2.0979335 -2.0979335 -2.0978144 -2.0978144 -2.0965047 -2.0965047 -2.0830382 -2.0830382 -1.3060847 -1.3060847 -0.7707906 -0.7707906 -0.7610166 -0.7610166 -0.7583258 -0.7583258 -0.3301294 -0.3301294 0.0407159 0.0407159 0.0575790 0.0575790 0.0588353 0.0588353 0.1319731 0.1319731 0.2291599 0.2291599 0.2356941 0.2356941 0.3241908 0.3241908 0.3393701 0.3393701 0.3631938 0.3631938 0.5207333 0.5207333 0.5542657 0.5542657 0.7466806 0.7466806 0.7620720 0.7620720 0.8377253 0.8377253 0.8737092 0.8737092 0.9243768 0.9243768 1.0102512 1.0102512 1.0322074 1.0322074 1.1370161 1.1370161 1.1892135 1.1892135 1.2329700 1.2329700 1.3868899 1.3868899 1.4382912 1.4382912 1.4538218 1.4538218 1.4790940 1.4790940 1.6080307 1.6080307 1.7264515 1.7264515 1.7581977 1.7581977 1.8148187 1.8148187 1.8549213 1.8549213 1.9338533 1.9338533 1.9767431 1.9767431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 932 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4497.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1499.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 696.394 Mflops Seclr4(Backtransform (CPU)) : 0.100 199.784 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.50000 0.50000 105 MATRIX SIZE 932 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4816125 -3.4816125 -3.4815256 -3.4815256 -3.4727578 -3.4727578 -2.0987184 -2.0987184 -2.0980429 -2.0980429 -2.0979280 -2.0979280 -2.0977838 -2.0977838 -2.0965018 -2.0965018 -2.0830374 -2.0830374 -1.3060845 -1.3060845 -0.7707754 -0.7707754 -0.7610154 -0.7610154 -0.7583384 -0.7583384 -0.3301190 -0.3301190 0.0407939 0.0407939 0.0575815 0.0575815 0.0586699 0.0586699 0.1319571 0.1319571 0.2291593 0.2291593 0.2357894 0.2357894 0.3241893 0.3241893 0.3393850 0.3393850 0.3631122 0.3631122 0.5212503 0.5212503 0.5543533 0.5543533 0.7471866 0.7471866 0.7615698 0.7615698 0.8372727 0.8372727 0.8720170 0.8720170 0.9246278 0.9246278 1.0107402 1.0107402 1.0300103 1.0300103 1.1417067 1.1417067 1.1903812 1.1903812 1.2308703 1.2308703 1.4019699 1.4019699 1.4358289 1.4358289 1.4401903 1.4401903 1.4775988 1.4775988 1.6059813 1.6059813 1.7274179 1.7274179 1.7567194 1.7567194 1.8199147 1.8199147 1.8618529 1.8618529 1.9336399 1.9336399 1.9703815 1.9703815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1557.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 597.646 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.792 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.03571 0.00000 106 MATRIX SIZE 961 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4839078 -3.4838345 -3.4792595 -3.4791883 -3.4732734 -3.4722704 -2.0988770 -2.0987843 -2.0979547 -2.0979365 -2.0978392 -2.0978228 -2.0977838 -2.0977819 -2.0965786 -2.0965638 -2.0871440 -2.0826032 -1.3186405 -1.2846959 -0.7674601 -0.7666913 -0.7623123 -0.7598226 -0.7593717 -0.7483289 -0.4049221 -0.3166446 0.0158741 0.0186360 0.0193541 0.0394973 0.1063077 0.1088810 0.1377770 0.1768232 0.2055352 0.2077690 0.2532288 0.2737683 0.2768225 0.3559567 0.3927433 0.3939115 0.4157237 0.4189491 0.4438954 0.5210082 0.6155371 0.6161079 0.6818059 0.6901204 0.7243081 0.7268239 0.8585844 0.8856399 0.9016567 0.9216833 0.9240020 0.9339913 0.9621961 0.9633171 0.9763198 0.9959495 1.0687922 1.0693980 1.0904518 1.1839923 1.2300280 1.2661162 1.2957754 1.3221716 1.4030699 1.4093967 1.4473405 1.4536162 1.4633487 1.4985626 1.5649292 1.6138358 1.6325712 1.7376666 1.7400305 1.7498627 1.7799447 1.8096476 1.8228077 1.8436733 1.8763472 1.9941586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4239.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1589.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 710.800 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.225 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.03571 0.08333 107 MATRIX SIZE 962 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839074 -3.4838352 -3.4792597 -3.4791882 -3.4732723 -3.4722706 -2.0988798 -2.0987874 -2.0979575 -2.0979380 -2.0978362 -2.0978323 -2.0977952 -2.0977758 -2.0965792 -2.0965478 -2.0871434 -2.0826037 -1.3186403 -1.2846959 -0.7674702 -0.7666912 -0.7623766 -0.7598142 -0.7593705 -0.7482563 -0.4049843 -0.3165352 0.0154070 0.0185501 0.0193496 0.0394885 0.1063845 0.1088988 0.1387351 0.1763483 0.2055382 0.2077146 0.2532285 0.2738220 0.2768532 0.3560589 0.3931546 0.3939111 0.4157343 0.4189797 0.4439040 0.5195673 0.6151196 0.6166067 0.6815580 0.6922025 0.7243097 0.7276256 0.8551284 0.8847850 0.9017859 0.9221503 0.9255987 0.9324964 0.9628812 0.9640683 0.9768388 0.9943119 1.0684560 1.0685428 1.0881865 1.1885806 1.2304114 1.2665885 1.2892818 1.3346309 1.4014316 1.4107615 1.4491852 1.4518784 1.4655206 1.4971609 1.5618245 1.6145640 1.6271492 1.7311182 1.7382237 1.7577486 1.7824304 1.8105115 1.8220775 1.8353901 1.8787409 1.9680907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1557.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 588.725 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.880 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.03571 0.16667 108 MATRIX SIZE 961 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839065 -3.4838355 -3.4792596 -3.4791886 -3.4732714 -3.4722723 -2.0988930 -2.0987771 -2.0979508 -2.0979255 -2.0978331 -2.0978164 -2.0977966 -2.0977910 -2.0966111 -2.0965371 -2.0871422 -2.0826052 -1.3186404 -1.2846957 -0.7674971 -0.7666918 -0.7625544 -0.7597881 -0.7593706 -0.7480605 -0.4051537 -0.3162368 0.0140653 0.0184088 0.0193384 0.0394632 0.1065793 0.1089472 0.1414587 0.1749367 0.2055500 0.2075753 0.2532318 0.2739619 0.2769387 0.3563246 0.3939086 0.3942847 0.4157517 0.4190671 0.4439253 0.5157873 0.6139961 0.6177533 0.6808874 0.6980441 0.7243221 0.7300708 0.8461461 0.8826715 0.9007717 0.9232402 0.9290305 0.9298544 0.9651278 0.9659398 0.9783122 0.9905691 1.0661411 1.0673649 1.0816977 1.1975391 1.2360097 1.2678511 1.2818579 1.3580018 1.3981456 1.4138562 1.4495841 1.4541159 1.4688726 1.4930179 1.5497720 1.6165422 1.6170476 1.7234517 1.7347624 1.7694276 1.7860599 1.8107618 1.8186617 1.8203816 1.8716631 1.9377156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4265.911 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1518.375 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 878.276 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.092 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.03571 0.03571 0.25000 109 MATRIX SIZE 964 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839070 -3.4838355 -3.4792600 -3.4791884 -3.4732716 -3.4722733 -2.0988973 -2.0987742 -2.0979551 -2.0979328 -2.0978574 -2.0978406 -2.0978052 -2.0977862 -2.0966207 -2.0965606 -2.0871406 -2.0826068 -1.3186402 -1.2846957 -0.7675352 -0.7666925 -0.7627830 -0.7597610 -0.7593703 -0.7478015 -0.4053835 -0.3158291 0.0122015 0.0183104 0.0193227 0.0394310 0.1068151 0.1090142 0.1455383 0.1726085 0.2055529 0.2073927 0.2532306 0.2741600 0.2770538 0.3567028 0.3939053 0.3958753 0.4157758 0.4191772 0.4439421 0.5109223 0.6124690 0.6188913 0.6800043 0.7062924 0.7243452 0.7342086 0.8346203 0.8797738 0.8962160 0.9243764 0.9262195 0.9352831 0.9681384 0.9694945 0.9804049 0.9867732 1.0628019 1.0655868 1.0719035 1.2007747 1.2559039 1.2695114 1.2779575 1.3820264 1.3950193 1.4180381 1.4489936 1.4611497 1.4705462 1.4860781 1.5266762 1.6113197 1.6191981 1.7196408 1.7332243 1.7780889 1.7850259 1.8007684 1.8051453 1.8200694 1.8445004 1.9330960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4213.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1608.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 604.948 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.360 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.03571 0.33333 110 MATRIX SIZE 960 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839066 -3.4838346 -3.4792600 -3.4791882 -3.4732715 -3.4722740 -2.0989090 -2.0987618 -2.0979451 -2.0979177 -2.0978582 -2.0978486 -2.0977942 -2.0977816 -2.0966220 -2.0965736 -2.0871388 -2.0826083 -1.3186399 -1.2846958 -0.7675754 -0.7666929 -0.7629961 -0.7597373 -0.7593681 -0.7475483 -0.4056116 -0.3154219 0.0103645 0.0182539 0.0193088 0.0393996 0.1070237 0.1090819 0.1504508 0.1694115 0.2055610 0.2072134 0.2532367 0.2743574 0.2771695 0.3570876 0.3938948 0.3975406 0.4158036 0.4192892 0.4439684 0.5063234 0.6109513 0.6196758 0.6791453 0.7146488 0.7243734 0.7398324 0.8235096 0.8758480 0.8891871 0.9248475 0.9258667 0.9399790 0.9699801 0.9761040 0.9829109 0.9841635 1.0591277 1.0605999 1.0636011 1.1993492 1.2711119 1.2751063 1.2889726 1.3907440 1.3998562 1.4233634 1.4506886 1.4694101 1.4696144 1.4757468 1.5011640 1.6107085 1.6218376 1.7205931 1.7359693 1.7666566 1.7769609 1.7935768 1.7984007 1.8181440 1.8208742 1.9411353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1530.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1056.552 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.902 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.9 K= 0.03571 0.03571 0.41667 111 MATRIX SIZE 961 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839070 -3.4838347 -3.4792600 -3.4791882 -3.4732717 -3.4722750 -2.0989146 -2.0987533 -2.0979379 -2.0979160 -2.0978627 -2.0978615 -2.0977963 -2.0977924 -2.0966214 -2.0965913 -2.0871377 -2.0826094 -1.3186397 -1.2846961 -0.7676060 -0.7666934 -0.7631459 -0.7597219 -0.7593686 -0.7473670 -0.4057775 -0.3151245 0.0090467 0.0182224 0.0192964 0.0393748 0.1071626 0.1091308 0.1556711 0.1654185 0.2055623 0.2070773 0.2532376 0.2744973 0.2772511 0.3573737 0.3938919 0.3988091 0.4158191 0.4193712 0.4439829 0.5030834 0.6098398 0.6200750 0.6785388 0.7206548 0.7243955 0.7454621 0.8154199 0.8706609 0.8844000 0.9249095 0.9265291 0.9428128 0.9710705 0.9820858 0.9829047 0.9863361 1.0497662 1.0568356 1.0620493 1.1975579 1.2722355 1.2748703 1.3258146 1.3890820 1.3941220 1.4289642 1.4541690 1.4650076 1.4664216 1.4769015 1.4870258 1.6127703 1.6237948 1.7220360 1.7428341 1.7495760 1.7657750 1.7799722 1.7968733 1.8100738 1.8214804 1.9498528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 966 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 966 128 allocate hpanel 0.9 MB dimensions 966 128 allocate spanelus 0.9 MB dimensions 966 128 allocate slen 0.9 MB dimensions 966 128 allocate x2 0.9 MB dimensions 966 128 allocate legendre 12.3 MB dimensions 966 13 128 allocate al,bl (row) 0.3 MB dimensions 966 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 966 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4292.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1554.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 595.002 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.289 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.03571 0.50000 112 MATRIX SIZE 966 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4839073 -3.4838352 -3.4792602 -3.4791887 -3.4732724 -3.4722759 -2.0989269 -2.0987420 -2.0979497 -2.0979145 -2.0978841 -2.0978692 -2.0978055 -2.0978019 -2.0966217 -2.0966212 -2.0871373 -2.0826100 -1.3186396 -1.2846964 -0.7676176 -0.7666946 -0.7632026 -0.7597160 -0.7593715 -0.7473027 -0.4058380 -0.3150162 0.0085691 0.0182115 0.0192903 0.0393648 0.1072103 0.1091481 0.1606876 0.1608431 0.2055600 0.2070256 0.2532353 0.2745431 0.2772780 0.3574772 0.3938904 0.3992832 0.4158224 0.4193990 0.4439871 0.5019178 0.6094318 0.6201901 0.6783146 0.7228075 0.7244062 0.7479664 0.8124298 0.8679397 0.8830311 0.9249555 0.9268175 0.9437145 0.9713942 0.9825759 0.9835736 0.9892655 1.0450961 1.0558308 1.0614565 1.1968584 1.2726339 1.2747530 1.3577661 1.3703971 1.3888601 1.4309562 1.4569003 1.4633958 1.4637175 1.4761450 1.4862943 1.6143005 1.6245317 1.7191641 1.7482887 1.7485070 1.7586967 1.7720415 1.7915120 1.8123960 1.8216453 1.9534079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1537.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 578.526 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.414 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.07143 0.00000 113 MATRIX SIZE 957 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838994 -3.4837559 -3.4793400 -3.4791984 -3.4732622 -3.4722792 -2.0989066 -2.0987566 -2.0979297 -2.0979291 -2.0978311 -2.0978221 -2.0978123 -2.0977832 -2.0965628 -2.0965433 -2.0870297 -2.0825771 -1.3184749 -1.2851927 -0.7680842 -0.7664765 -0.7619312 -0.7609004 -0.7594586 -0.7477315 -0.4033111 -0.3161622 0.0161426 0.0192349 0.0206917 0.0399361 0.1036725 0.1085352 0.1406027 0.1778121 0.2033364 0.2081732 0.2546216 0.2686737 0.2757003 0.3560892 0.3925662 0.3928904 0.4098030 0.4137548 0.4491122 0.5233501 0.5969265 0.6149657 0.6879279 0.7001329 0.7325074 0.7398133 0.8591470 0.8845148 0.8857939 0.9108235 0.9191891 0.9280591 0.9680756 0.9719519 0.9748587 1.0128236 1.0686227 1.0765054 1.0910122 1.1967147 1.2087248 1.2644594 1.3048893 1.3177564 1.3877257 1.4093670 1.4392724 1.4545601 1.4633418 1.5248758 1.5896663 1.6118865 1.6453201 1.7360780 1.7397952 1.7446564 1.7736191 1.8063931 1.8206882 1.8593031 1.8773064 1.9908415 1.9937610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1607.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 615.781 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.057 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.07143 0.08333 114 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838989 -3.4837557 -3.4793398 -3.4791982 -3.4732625 -3.4722791 -2.0988958 -2.0987553 -2.0979324 -2.0979280 -2.0978278 -2.0978193 -2.0978022 -2.0977789 -2.0965710 -2.0965401 -2.0870293 -2.0825774 -1.3184749 -1.2851925 -0.7680996 -0.7664758 -0.7619972 -0.7608759 -0.7594571 -0.7476671 -0.4033680 -0.3160616 0.0158022 0.0190895 0.0206673 0.0399279 0.1037913 0.1085586 0.1414279 0.1772872 0.2034247 0.2081247 0.2546203 0.2687299 0.2757274 0.3561810 0.3925835 0.3932551 0.4098103 0.4138017 0.4491260 0.5219251 0.5970970 0.6150875 0.6880438 0.7019937 0.7334009 0.7394675 0.8558082 0.8802330 0.8884974 0.9118504 0.9184594 0.9293146 0.9683818 0.9727120 0.9754064 1.0109531 1.0689496 1.0756333 1.0889141 1.1960274 1.2141915 1.2647988 1.2954793 1.3326976 1.3867025 1.4111044 1.4392054 1.4549399 1.4655476 1.5228048 1.5850513 1.6126235 1.6403489 1.7242538 1.7411685 1.7533096 1.7773430 1.8067693 1.8190709 1.8451581 1.8887942 1.9662298 1.9966071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1574.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 579.293 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.117 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.07143 0.16667 115 MATRIX SIZE 959 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838994 -3.4837565 -3.4793401 -3.4791981 -3.4732614 -3.4722808 -2.0989016 -2.0987547 -2.0979346 -2.0979293 -2.0978506 -2.0978258 -2.0978053 -2.0977940 -2.0965963 -2.0965320 -2.0870282 -2.0825790 -1.3184749 -1.2851923 -0.7681466 -0.7664770 -0.7621586 -0.7608234 -0.7594558 -0.7475000 -0.4035238 -0.3157884 0.0147518 0.0188107 0.0206235 0.0399025 0.1040910 0.1086202 0.1437984 0.1757401 0.2036536 0.2079818 0.2546224 0.2688785 0.2757936 0.3564145 0.3925882 0.3943147 0.4098306 0.4139269 0.4491469 0.5182357 0.5971671 0.6155133 0.6886104 0.7069429 0.7360615 0.7386096 0.8470737 0.8746051 0.8888982 0.9144633 0.9173299 0.9321769 0.9694330 0.9746888 0.9769658 1.0064575 1.0694250 1.0733636 1.0828920 1.1926508 1.2316798 1.2656834 1.2866794 1.3557575 1.3850157 1.4154444 1.4389659 1.4582277 1.4696364 1.5166190 1.5689900 1.6144415 1.6311123 1.7143033 1.7351424 1.7652104 1.7846993 1.8067711 1.8142478 1.8280423 1.8864211 1.9406779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1584.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 783.668 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.880 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.03571 0.07143 0.25000 116 MATRIX SIZE 961 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838992 -3.4837566 -3.4793403 -3.4791980 -3.4732616 -3.4722821 -2.0989036 -2.0987498 -2.0979362 -2.0979278 -2.0978565 -2.0978417 -2.0978128 -2.0977870 -2.0966182 -2.0965431 -2.0870265 -2.0825806 -1.3184748 -1.2851922 -0.7682111 -0.7664777 -0.7623541 -0.7607720 -0.7594518 -0.7472754 -0.4037348 -0.3154153 0.0131761 0.0186034 0.0205883 0.0398690 0.1044572 0.1087049 0.1473988 0.1732670 0.2039514 0.2077995 0.2546239 0.2690818 0.2758841 0.3567450 0.3925861 0.3958004 0.4098568 0.4140931 0.4491823 0.5135878 0.5965960 0.6162186 0.6896969 0.7135506 0.7372554 0.7409494 0.8357454 0.8682996 0.8860220 0.9163536 0.9181648 0.9356387 0.9715038 0.9770650 0.9794734 1.0018002 1.0679588 1.0716976 1.0741278 1.1879233 1.2588734 1.2670646 1.2815974 1.3733189 1.3894591 1.4209198 1.4395078 1.4649702 1.4734330 1.5060434 1.5429073 1.6159459 1.6234744 1.7102376 1.7319883 1.7658900 1.7921825 1.8012489 1.8094231 1.8157861 1.8581845 1.9410666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 963 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 963 128 allocate hpanel 0.9 MB dimensions 963 128 allocate spanelus 0.9 MB dimensions 963 128 allocate slen 0.9 MB dimensions 963 128 allocate x2 0.9 MB dimensions 963 128 allocate legendre 12.2 MB dimensions 963 13 128 allocate al,bl (row) 0.3 MB dimensions 963 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 963 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4252.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1513.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 598.363 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.658 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.07143 0.33333 117 MATRIX SIZE 963 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838996 -3.4837565 -3.4793401 -3.4791978 -3.4732617 -3.4722834 -2.0989038 -2.0987473 -2.0979322 -2.0979237 -2.0978810 -2.0978546 -2.0978157 -2.0977850 -2.0966204 -2.0965675 -2.0870249 -2.0825821 -1.3184745 -1.2851923 -0.7682773 -0.7664783 -0.7625291 -0.7607326 -0.7594490 -0.7470557 -0.4039445 -0.3150426 0.0115562 0.0184865 0.0205631 0.0398356 0.1047814 0.1087889 0.1518076 0.1699836 0.2042309 0.2076187 0.2546267 0.2692824 0.2759729 0.3570808 0.3925850 0.3973420 0.4098855 0.4142581 0.4492195 0.5092816 0.5955462 0.6169039 0.6909511 0.7197950 0.7366018 0.7471724 0.8247837 0.8611775 0.8816600 0.9164131 0.9210442 0.9388121 0.9744031 0.9791208 0.9819480 0.9996479 1.0623791 1.0650593 1.0725557 1.1835790 1.2673077 1.2790358 1.2938998 1.3749987 1.4033952 1.4263238 1.4423457 1.4682422 1.4811684 1.4901708 1.5178804 1.6105098 1.6220657 1.7135485 1.7340040 1.7561748 1.7827153 1.7916601 1.8076523 1.8140567 1.8347521 1.9481746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4213.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1608.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 991.301 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.400 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.03571 0.07143 0.41667 118 MATRIX SIZE 960 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838998 -3.4837562 -3.4793396 -3.4791977 -3.4732616 -3.4722839 -2.0988985 -2.0987378 -2.0979333 -2.0979174 -2.0978797 -2.0978623 -2.0978011 -2.0977900 -2.0966177 -2.0965848 -2.0870237 -2.0825829 -1.3184743 -1.2851924 -0.7683257 -0.7664784 -0.7626468 -0.7607090 -0.7594480 -0.7468957 -0.4040971 -0.3147700 0.0103731 0.0184293 0.0205477 0.0398116 0.1049976 0.1088504 0.1565608 0.1660521 0.2044282 0.2074889 0.2546286 0.2694267 0.2760400 0.3573342 0.3925858 0.3985073 0.4099049 0.4143806 0.4492476 0.5063007 0.5945957 0.6173397 0.6919294 0.7237014 0.7367569 0.7533541 0.8167893 0.8544167 0.8783438 0.9165246 0.9230520 0.9409301 0.9772984 0.9805929 0.9823614 1.0015410 1.0529480 1.0619055 1.0730103 1.1806380 1.2678506 1.2779592 1.3318578 1.3739698 1.3997443 1.4317053 1.4483963 1.4617367 1.4754164 1.4957161 1.5031677 1.6011841 1.6238111 1.7223340 1.7376266 1.7459142 1.7665688 1.7788592 1.8065992 1.8110883 1.8297166 1.9549208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4239.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1589.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 602.556 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.295 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.07143 0.50000 119 MATRIX SIZE 962 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838995 -3.4837563 -3.4793397 -3.4791983 -3.4732620 -3.4722839 -2.0989160 -2.0987318 -2.0979311 -2.0979237 -2.0978769 -2.0978650 -2.0978045 -2.0977923 -2.0966259 -2.0966087 -2.0870232 -2.0825836 -1.3184742 -1.2851926 -0.7683444 -0.7664841 -0.7626890 -0.7606998 -0.7594474 -0.7468390 -0.4041527 -0.3146706 0.0099416 0.0184122 0.0205429 0.0398030 0.1050718 0.1088717 0.1604928 0.1624196 0.2044992 0.2074406 0.2546274 0.2694790 0.2760613 0.3574275 0.3925808 0.3989399 0.4099113 0.4144221 0.4492563 0.5052395 0.5942212 0.6174807 0.6922853 0.7248592 0.7370912 0.7560857 0.8138279 0.8514359 0.8771945 0.9165781 0.9237329 0.9416530 0.9789332 0.9809695 0.9817582 1.0035236 1.0486293 1.0607745 1.0731881 1.1796039 1.2680008 1.2776873 1.3649572 1.3693742 1.3805565 1.4340384 1.4532066 1.4567518 1.4718471 1.4979944 1.5027419 1.5964786 1.6246279 1.7285888 1.7367158 1.7424508 1.7661036 1.7670148 1.8052676 1.8078893 1.8315730 1.9576344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1669.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1081.932 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.051 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.03571 0.10714 0.00000 120 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838631 -3.4836500 -3.4794486 -3.4792379 -3.4732457 -3.4722940 -2.0989037 -2.0987484 -2.0979378 -2.0979353 -2.0978341 -2.0978268 -2.0978215 -2.0977842 -2.0965626 -2.0965430 -2.0868444 -2.0825367 -1.3181960 -1.2860050 -0.7687932 -0.7662076 -0.7624760 -0.7615298 -0.7594740 -0.7470679 -0.4006510 -0.3154163 0.0166865 0.0203367 0.0226549 0.0406214 0.1005592 0.1073252 0.1444229 0.1793301 0.2003111 0.2085646 0.2569107 0.2608433 0.2736734 0.3560214 0.3903979 0.3929786 0.4025045 0.4065278 0.4560142 0.5264804 0.5763846 0.6133668 0.6950300 0.7087336 0.7429182 0.7621763 0.8598782 0.8661673 0.8826775 0.8969102 0.9053383 0.9365995 0.9698464 0.9726851 0.9815516 1.0329112 1.0691692 1.0875720 1.0914260 1.1867588 1.2141567 1.2592630 1.3103376 1.3108519 1.3692952 1.4159790 1.4365385 1.4371211 1.4801049 1.5586061 1.6089685 1.6204815 1.6617904 1.7180993 1.7449326 1.7522090 1.7699749 1.7974858 1.8180643 1.8751544 1.8768766 1.9581129 1.9880577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5788.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1736.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 863.931 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.229 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.8, HORB = 0.0, DIAG = 2.0 K= 0.03571 0.10714 0.08333 121 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838629 -3.4836500 -3.4794483 -3.4792379 -3.4732461 -3.4722943 -2.0989027 -2.0987487 -2.0979368 -2.0979192 -2.0978392 -2.0978275 -2.0978214 -2.0977799 -2.0965769 -2.0965404 -2.0868441 -2.0825371 -1.3181960 -1.2860050 -0.7688161 -0.7662071 -0.7624687 -0.7615624 -0.7594724 -0.7470169 -0.4007001 -0.3153305 0.0164618 0.0201825 0.0225973 0.0406123 0.1006978 0.1073583 0.1450727 0.1786973 0.2005630 0.2085141 0.2569153 0.2608957 0.2737004 0.3560904 0.3903991 0.3933182 0.4025272 0.4065703 0.4560338 0.5250859 0.5768240 0.6134522 0.6953003 0.7102907 0.7439619 0.7617406 0.8566681 0.8639648 0.8814848 0.8990340 0.9054187 0.9377785 0.9700228 0.9731836 0.9816963 1.0310874 1.0702238 1.0861854 1.0899059 1.1842401 1.2212301 1.2594708 1.2973084 1.3285095 1.3699558 1.4172933 1.4323466 1.4427416 1.4816982 1.5558891 1.6085872 1.6138770 1.6583098 1.7125410 1.7442156 1.7515129 1.7782820 1.7967194 1.8153876 1.8537805 1.9005534 1.9555935 1.9728587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4869.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1718.564 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 817.219 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.414 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.03571 0.10714 0.16667 122 MATRIX SIZE 957 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838630 -3.4836504 -3.4794483 -3.4792379 -3.4732450 -3.4722956 -2.0989058 -2.0987493 -2.0979388 -2.0979211 -2.0978593 -2.0978290 -2.0978205 -2.0977884 -2.0965976 -2.0965305 -2.0868429 -2.0825385 -1.3181960 -1.2860049 -0.7688786 -0.7662092 -0.7624458 -0.7616485 -0.7594700 -0.7468782 -0.4008337 -0.3150965 0.0157495 0.0198326 0.0224856 0.0405872 0.1010573 0.1074468 0.1469517 0.1769092 0.2012053 0.2083744 0.2569158 0.2610383 0.2737682 0.3562821 0.3904001 0.3942663 0.4025912 0.4066864 0.4560776 0.5215889 0.5775835 0.6137265 0.6964558 0.7142479 0.7470646 0.7606275 0.8482570 0.8584088 0.8785424 0.9024748 0.9069740 0.9405954 0.9705187 0.9746860 0.9818216 1.0269123 1.0729083 1.0820087 1.0859454 1.1788630 1.2399605 1.2600498 1.2884638 1.3475563 1.3741476 1.4206646 1.4298130 1.4500920 1.4858962 1.5473609 1.5905875 1.6118373 1.6499321 1.7049433 1.7347296 1.7577937 1.7896255 1.7955394 1.8087571 1.8391379 1.9038638 1.9431520 1.9746717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4884.544 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1658.902 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 1317.180 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.791 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.03571 0.10714 0.25000 123 MATRIX SIZE 958 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838629 -3.4836505 -3.4794482 -3.4792375 -3.4732449 -3.4722973 -2.0989000 -2.0987384 -2.0979410 -2.0979278 -2.0978713 -2.0978371 -2.0978235 -2.0977885 -2.0966111 -2.0965437 -2.0868414 -2.0825400 -1.3181959 -1.2860049 -0.7689647 -0.7662099 -0.7624078 -0.7617721 -0.7594659 -0.7466928 -0.4010151 -0.3147770 0.0146013 0.0195102 0.0223941 0.0405528 0.1015053 0.1075705 0.1498452 0.1742160 0.2020027 0.2081914 0.2569167 0.2612288 0.2738609 0.3565496 0.3904005 0.3955781 0.4026790 0.4068437 0.4561386 0.5173792 0.5778211 0.6141840 0.6987399 0.7191679 0.7519139 0.7595830 0.8372895 0.8509944 0.8745901 0.9036744 0.9114059 0.9436697 0.9716113 0.9766598 0.9817022 1.0231079 1.0735494 1.0767626 1.0822666 1.1726929 1.2597703 1.2680443 1.2833836 1.3575830 1.3890733 1.4234643 1.4308217 1.4595861 1.4914197 1.5304146 1.5641936 1.6125630 1.6364070 1.7036533 1.7304647 1.7544101 1.7882675 1.7932645 1.8080285 1.8321512 1.8763474 1.9527642 1.9846719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 963 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 963 128 allocate hpanel 0.9 MB dimensions 963 128 allocate spanelus 0.9 MB dimensions 963 128 allocate slen 0.9 MB dimensions 963 128 allocate x2 0.9 MB dimensions 963 128 allocate legendre 12.2 MB dimensions 963 13 128 allocate al,bl (row) 0.3 MB dimensions 963 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 963 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4252.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1539.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 592.409 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.976 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.10714 0.33333 124 MATRIX SIZE 963 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838628 -3.4836507 -3.4794487 -3.4792378 -3.4732452 -3.4722979 -2.0988999 -2.0987404 -2.0979503 -2.0979294 -2.0978922 -2.0978578 -2.0978279 -2.0977862 -2.0966212 -2.0965584 -2.0868399 -2.0825414 -1.3181958 -1.2860047 -0.7690520 -0.7662110 -0.7623506 -0.7619106 -0.7594633 -0.7465102 -0.4011955 -0.3144581 0.0133408 0.0193095 0.0223362 0.0405195 0.1019093 0.1076934 0.1534352 0.1708935 0.2027308 0.2080129 0.2569144 0.2614132 0.2739513 0.3568249 0.3903969 0.3969169 0.4027556 0.4069979 0.4561994 0.5136504 0.5774074 0.6146544 0.7016504 0.7234920 0.7559504 0.7613753 0.8266539 0.8426545 0.8705862 0.9041381 0.9157204 0.9459661 0.9732572 0.9771399 0.9829363 1.0217459 1.0652568 1.0733993 1.0842768 1.1668821 1.2606275 1.2783824 1.3033661 1.3599866 1.4076964 1.4234494 1.4354326 1.4718206 1.4935153 1.5065175 1.5448288 1.6049316 1.6261324 1.7077111 1.7330654 1.7449299 1.7734549 1.7886010 1.8074449 1.8313183 1.8569245 1.9605124 1.9979767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 965 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 965 128 allocate hpanel 0.9 MB dimensions 965 128 allocate spanelus 0.9 MB dimensions 965 128 allocate slen 0.9 MB dimensions 965 128 allocate x2 0.9 MB dimensions 965 128 allocate legendre 12.3 MB dimensions 965 13 128 allocate al,bl (row) 0.3 MB dimensions 965 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 965 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4279.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1549.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 593.157 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.806 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.10714 0.41667 125 MATRIX SIZE 965 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838634 -3.4836504 -3.4794486 -3.4792379 -3.4732452 -3.4722984 -2.0989009 -2.0987450 -2.0979523 -2.0979293 -2.0979130 -2.0978641 -2.0978201 -2.0977905 -2.0966209 -2.0965726 -2.0868387 -2.0825424 -1.3181956 -1.2860049 -0.7691160 -0.7662118 -0.7622713 -0.7620464 -0.7594624 -0.7463781 -0.4013268 -0.3142250 0.0123857 0.0192088 0.0223052 0.0404946 0.1021812 0.1077831 0.1572500 0.1673064 0.2032253 0.2078869 0.2569158 0.2615434 0.2740196 0.3570273 0.3903945 0.3979203 0.4028065 0.4071114 0.4562430 0.5111596 0.5768043 0.6149754 0.7041751 0.7260469 0.7568137 0.7670152 0.8189516 0.8350246 0.8676716 0.9044314 0.9184970 0.9472476 0.9737131 0.9774225 0.9851271 1.0230151 1.0568010 1.0698003 1.0876331 1.1625979 1.2608657 1.2768295 1.3395045 1.3618453 1.4081677 1.4284978 1.4392509 1.4682487 1.4838567 1.5132645 1.5330711 1.5857748 1.6254677 1.7152379 1.7294419 1.7450896 1.7569281 1.7877680 1.7968866 1.8292715 1.8528060 1.9653895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4265.911 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1571.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 642.180 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.324 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.10714 0.50000 126 MATRIX SIZE 964 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838637 -3.4836505 -3.4794484 -3.4792378 -3.4732456 -3.4722987 -2.0989030 -2.0987408 -2.0979395 -2.0979242 -2.0979030 -2.0978710 -2.0978148 -2.0977957 -2.0966162 -2.0966103 -2.0868382 -2.0825430 -1.3181955 -1.2860049 -0.7691395 -0.7662133 -0.7621801 -0.7621585 -0.7594610 -0.7463297 -0.4013748 -0.3141398 0.0120323 0.0191780 0.0222946 0.0404850 0.1022764 0.1078162 0.1596696 0.1649747 0.2033984 0.2078418 0.2569186 0.2615911 0.2740411 0.3571019 0.3903964 0.3982913 0.4028249 0.4071510 0.4562613 0.5102918 0.5765336 0.6150835 0.7051913 0.7267842 0.7571120 0.7698475 0.8161568 0.8316287 0.8666367 0.9045322 0.9194223 0.9476665 0.9733397 0.9780203 0.9860826 1.0243428 1.0529020 1.0683918 1.0890160 1.1609897 1.2609194 1.2762928 1.3555691 1.3767698 1.3887179 1.4341894 1.4397716 1.4566947 1.4878808 1.5228840 1.5285080 1.5735975 1.6259608 1.7230550 1.7243641 1.7396021 1.7572409 1.7879308 1.7901269 1.8262065 1.8540532 1.9673184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 577.357 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.132 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.14286 0.00000 127 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837977 -3.4835180 -3.4795839 -3.4793065 -3.4732234 -3.4723142 -2.0988868 -2.0987339 -2.0979302 -2.0979298 -2.0978539 -2.0978376 -2.0978111 -2.0977928 -2.0965553 -2.0965360 -2.0865949 -2.0824865 -1.3177992 -1.2871115 -0.7694547 -0.7658639 -0.7642324 -0.7612358 -0.7594871 -0.7465592 -0.3969809 -0.3144951 0.0175608 0.0218585 0.0251802 0.0414900 0.0972201 0.1054416 0.1483210 0.1811246 0.1970086 0.2090652 0.2509091 0.2600693 0.2709027 0.3554610 0.3873730 0.3929351 0.3943237 0.3994164 0.4637682 0.5298946 0.5568933 0.6109572 0.7009712 0.7174252 0.7578056 0.7857675 0.8455497 0.8605364 0.8801843 0.8831863 0.8954419 0.9469886 0.9622974 0.9755636 0.9924905 1.0527162 1.0714194 1.0909342 1.1007095 1.1673201 1.2322646 1.2528171 1.3003319 1.3124170 1.3569303 1.4169185 1.4191490 1.4461022 1.4997054 1.5935993 1.6067298 1.6510438 1.6780937 1.7028719 1.7534941 1.7629878 1.7692164 1.7789145 1.8171264 1.8727055 1.8890628 1.9237208 1.9884625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 659.446 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.618 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.03571 0.14286 0.08333 128 MATRIX SIZE 953 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837980 -3.4835181 -3.4795837 -3.4793068 -3.4732227 -3.4723151 -2.0988895 -2.0987298 -2.0979425 -2.0979392 -2.0978640 -2.0978446 -2.0978224 -2.0977845 -2.0965636 -2.0965479 -2.0865944 -2.0824870 -1.3177992 -1.2871116 -0.7694819 -0.7658663 -0.7642102 -0.7612681 -0.7594865 -0.7465194 -0.3970197 -0.3144274 0.0174170 0.0217351 0.0251090 0.0414808 0.0973511 0.1054811 0.1487606 0.1803022 0.1975356 0.2090125 0.2509658 0.2600657 0.2709329 0.3555102 0.3873719 0.3932120 0.3943755 0.3994448 0.4637926 0.5284637 0.5577148 0.6110011 0.7013928 0.7185140 0.7590244 0.7854454 0.8435059 0.8577741 0.8751343 0.8877363 0.8964368 0.9480020 0.9628254 0.9757408 0.9916398 1.0510757 1.0722356 1.0901198 1.0995468 1.1664427 1.2375502 1.2530129 1.2943757 1.3216878 1.3588380 1.4150960 1.4227774 1.4477652 1.5013598 1.5903883 1.6063989 1.6389659 1.6774428 1.7011495 1.7484026 1.7571221 1.7753617 1.7824030 1.8157894 1.8592821 1.9075853 1.9280910 1.9718692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1560.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 582.482 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.920 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.14286 0.16667 129 MATRIX SIZE 956 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837976 -3.4835181 -3.4795839 -3.4793071 -3.4732224 -3.4723163 -2.0989004 -2.0987329 -2.0979441 -2.0979386 -2.0978770 -2.0978528 -2.0978235 -2.0977847 -2.0965945 -2.0965344 -2.0865935 -2.0824884 -1.3177993 -1.2871117 -0.7695571 -0.7658695 -0.7641476 -0.7613614 -0.7594823 -0.7464090 -0.3971249 -0.3142435 0.0169715 0.0214259 0.0249507 0.0414551 0.0976947 0.1055906 0.1500379 0.1781558 0.1988093 0.2088730 0.2511161 0.2600654 0.2710112 0.3556534 0.3873650 0.3939275 0.3945511 0.3995222 0.4638650 0.5251769 0.5592512 0.6111700 0.7029303 0.7212812 0.7625624 0.7845816 0.8379370 0.8505175 0.8692400 0.8907422 0.9005324 0.9505824 0.9641640 0.9763315 0.9889866 1.0475182 1.0736709 1.0884460 1.0963417 1.1637672 1.2517542 1.2546686 1.2874858 1.3356118 1.3662329 1.4143115 1.4291166 1.4525073 1.5059956 1.5774624 1.6046944 1.6171484 1.6656115 1.7009094 1.7372279 1.7551964 1.7716479 1.7882920 1.8178842 1.8491820 1.9199435 1.9297892 1.9651728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3697.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1530.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 788.892 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.101 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.14286 0.25000 130 MATRIX SIZE 961 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837983 -3.4835187 -3.4795839 -3.4793072 -3.4732223 -3.4723178 -2.0989038 -2.0987427 -2.0979527 -2.0979322 -2.0978980 -2.0978533 -2.0978416 -2.0977915 -2.0966100 -2.0965430 -2.0865922 -2.0824901 -1.3177993 -1.2871119 -0.7696582 -0.7658715 -0.7640594 -0.7614876 -0.7594796 -0.7462612 -0.3972678 -0.3139925 0.0162494 0.0210780 0.0247977 0.0414195 0.0981356 0.1057440 0.1520208 0.1752493 0.2002773 0.2086862 0.2513146 0.2600677 0.2711177 0.3558507 0.3873614 0.3945055 0.3951926 0.3996262 0.4639566 0.5216421 0.5602036 0.6114564 0.7058855 0.7246386 0.7680378 0.7835749 0.8301285 0.8408944 0.8639301 0.8915962 0.9062168 0.9535772 0.9657102 0.9765423 0.9860057 1.0444459 1.0721471 1.0879336 1.0933015 1.1593116 1.2535907 1.2735894 1.2862926 1.3450898 1.3812147 1.4154569 1.4372380 1.4603328 1.5124210 1.5493660 1.5919313 1.6090647 1.6451428 1.7018982 1.7297950 1.7505897 1.7657594 1.7807177 1.8270537 1.8473548 1.8957893 1.9464265 1.9795302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4239.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1589.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 587.642 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.399 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.14286 0.33333 131 MATRIX SIZE 962 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837981 -3.4835187 -3.4795838 -3.4793073 -3.4732223 -3.4723181 -2.0988993 -2.0987447 -2.0979568 -2.0979323 -2.0979094 -2.0978530 -2.0978376 -2.0977892 -2.0966121 -2.0965554 -2.0865905 -2.0824914 -1.3177991 -1.2871118 -0.7697567 -0.7658722 -0.7639631 -0.7616159 -0.7594768 -0.7461134 -0.3974098 -0.3137414 0.0154223 0.0208173 0.0246931 0.0413860 0.0985458 0.1059008 0.1544660 0.1720833 0.2015491 0.2085075 0.2515083 0.2600668 0.2712221 0.3560618 0.3873578 0.3947272 0.3961852 0.3997236 0.4640504 0.5188482 0.5602559 0.6117717 0.7098992 0.7273741 0.7745953 0.7832877 0.8216480 0.8310242 0.8595400 0.8919888 0.9109174 0.9556324 0.9672994 0.9736744 0.9869154 1.0433632 1.0664004 1.0841834 1.0972459 1.1536032 1.2539042 1.2746470 1.3118425 1.3512183 1.3967217 1.4184145 1.4455799 1.4729236 1.5067368 1.5249277 1.5778747 1.5977994 1.6308977 1.7017965 1.7204841 1.7511339 1.7581714 1.7707679 1.8294631 1.8495832 1.8798987 1.9639669 1.9816689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 965 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 965 128 allocate hpanel 0.9 MB dimensions 965 128 allocate spanelus 0.9 MB dimensions 965 128 allocate slen 0.9 MB dimensions 965 128 allocate x2 0.9 MB dimensions 965 128 allocate legendre 12.3 MB dimensions 965 13 128 allocate al,bl (row) 0.3 MB dimensions 965 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 965 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4279.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1523.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1060.333 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.854 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.9 K= 0.03571 0.14286 0.41667 132 MATRIX SIZE 965 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837980 -3.4835185 -3.4795840 -3.4793073 -3.4732226 -3.4723189 -2.0988980 -2.0987452 -2.0979602 -2.0979353 -2.0979339 -2.0978665 -2.0978403 -2.0977917 -2.0966164 -2.0965736 -2.0865895 -2.0824923 -1.3177990 -1.2871118 -0.7698290 -0.7658725 -0.7638900 -0.7617156 -0.7594757 -0.7460070 -0.3975135 -0.3135581 0.0147682 0.0206706 0.0246347 0.0413601 0.0988272 0.1060170 0.1568791 0.1692294 0.2023872 0.2083813 0.2516423 0.2600648 0.2712972 0.3562168 0.3873547 0.3948572 0.3969486 0.3997842 0.4641226 0.5171579 0.5598668 0.6119976 0.7137899 0.7285986 0.7797299 0.7853019 0.8143474 0.8228540 0.8565578 0.8922933 0.9136993 0.9563986 0.9674735 0.9714985 0.9897859 1.0445599 1.0595246 1.0800628 1.1033104 1.1481021 1.2540125 1.2723377 1.3372252 1.3645300 1.4040470 1.4201460 1.4504616 1.4685059 1.4954926 1.5322914 1.5666929 1.5735168 1.6282933 1.7031109 1.7127859 1.7366431 1.7633931 1.7708641 1.8204669 1.8512129 1.8759420 1.9772403 1.9826114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 966 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 966 128 allocate hpanel 0.9 MB dimensions 966 128 allocate spanelus 0.9 MB dimensions 966 128 allocate slen 0.9 MB dimensions 966 128 allocate x2 0.9 MB dimensions 966 128 allocate legendre 12.3 MB dimensions 966 13 128 allocate al,bl (row) 0.3 MB dimensions 966 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 966 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4292.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1581.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 619.539 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.293 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.14286 0.50000 133 MATRIX SIZE 966 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837976 -3.4835179 -3.4795846 -3.4793076 -3.4732230 -3.4723185 -2.0989057 -2.0987426 -2.0979573 -2.0979366 -2.0979348 -2.0978683 -2.0978460 -2.0977896 -2.0966148 -2.0966059 -2.0865890 -2.0824929 -1.3177991 -1.2871116 -0.7698556 -0.7658741 -0.7638618 -0.7617526 -0.7594742 -0.7459694 -0.3975513 -0.3134911 0.0145205 0.0206262 0.0246167 0.0413519 0.0989253 0.1060597 0.1580683 0.1678947 0.2026787 0.2083419 0.2516910 0.2600643 0.2713210 0.3562762 0.3873486 0.3949032 0.3972300 0.3998015 0.4641514 0.5166052 0.5596469 0.6120805 0.7155450 0.7287138 0.7811088 0.7877706 0.8110241 0.8193979 0.8554911 0.8924221 0.9145686 0.9565585 0.9665334 0.9717019 0.9911283 1.0462299 1.0556678 1.0784406 1.1061425 1.1455943 1.2540290 1.2714791 1.3429900 1.3902964 1.3967959 1.4160261 1.4477542 1.4571259 1.5070275 1.5450852 1.5500223 1.5623997 1.6283390 1.7031853 1.7135757 1.7266067 1.7636776 1.7764246 1.8142633 1.8502932 1.8764628 1.9803133 1.9857690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1550.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 581.742 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.297 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.17857 0.00000 134 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837049 -3.4833618 -3.4797447 -3.4794047 -3.4731949 -3.4723404 -2.0988851 -2.0987228 -2.0979608 -2.0979481 -2.0978810 -2.0978687 -2.0978229 -2.0977965 -2.0965623 -2.0965463 -2.0862902 -2.0824330 -1.3172789 -1.2884839 -0.7699754 -0.7659905 -0.7654579 -0.7611164 -0.7595141 -0.7463363 -0.3923594 -0.3135199 0.0187861 0.0237373 0.0281846 0.0424559 0.0937513 0.1030397 0.1511518 0.1826693 0.1944746 0.2097498 0.2400112 0.2640211 0.2675342 0.3542014 0.3835315 0.3865279 0.3925616 0.3925934 0.4719915 0.5332514 0.5395571 0.6076631 0.7052802 0.7267855 0.7753486 0.8059132 0.8257255 0.8608084 0.8705653 0.8789039 0.8909024 0.9526573 0.9565649 0.9766672 1.0078241 1.0695437 1.0757114 1.0885888 1.1139749 1.1534805 1.2460654 1.2468257 1.2890245 1.3123858 1.3510661 1.3972816 1.4242054 1.4598857 1.5196309 1.6034168 1.6304561 1.6674622 1.6913124 1.7036565 1.7532973 1.7651494 1.7702575 1.7764745 1.8189507 1.8612739 1.9002981 1.9004961 1.9849615 1.9918918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1518.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 641.128 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.888 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.03571 0.17857 0.08333 135 MATRIX SIZE 953 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837050 -3.4833620 -3.4797445 -3.4794043 -3.4731941 -3.4723412 -2.0988817 -2.0987263 -2.0979564 -2.0979404 -2.0978895 -2.0978680 -2.0978194 -2.0977822 -2.0965634 -2.0965506 -2.0862897 -2.0824336 -1.3172788 -1.2884839 -0.7700059 -0.7659625 -0.7654567 -0.7611440 -0.7595116 -0.7463054 -0.3923861 -0.3134729 0.0186946 0.0236619 0.0281280 0.0424469 0.0938487 0.1030806 0.1513546 0.1815780 0.1953902 0.2096975 0.2400870 0.2640239 0.2675695 0.3542346 0.3835311 0.3865669 0.3925350 0.3928635 0.4720287 0.5309876 0.5415973 0.6076852 0.7057971 0.7273716 0.7767403 0.8056971 0.8240590 0.8582469 0.8668857 0.8814337 0.8922525 0.9520656 0.9585957 0.9767863 1.0056487 1.0678681 1.0740992 1.0919231 1.1125776 1.1529435 1.2463414 1.2513275 1.2886151 1.3154856 1.3526684 1.3992988 1.4258793 1.4610352 1.5212654 1.6040363 1.6236900 1.6571114 1.6838811 1.7091501 1.7477318 1.7580720 1.7672212 1.7820300 1.8228973 1.8579247 1.8971668 1.9206355 1.9753217 1.9947777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4186.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1570.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 580.342 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.791 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.17857 0.16667 136 MATRIX SIZE 958 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837054 -3.4833616 -3.4797446 -3.4794049 -3.4731934 -3.4723427 -2.0988898 -2.0987386 -2.0979606 -2.0979355 -2.0979131 -2.0978735 -2.0978306 -2.0977849 -2.0965884 -2.0965379 -2.0862890 -2.0824350 -1.3172790 -1.2884840 -0.7700881 -0.7658873 -0.7654586 -0.7612233 -0.7595083 -0.7462205 -0.3924584 -0.3133450 0.0184231 0.0234645 0.0279901 0.0424213 0.0941080 0.1031930 0.1519468 0.1790598 0.1973909 0.2095541 0.2402882 0.2640208 0.2676606 0.3543348 0.3835212 0.3866746 0.3925744 0.3934629 0.4721281 0.5276331 0.5442769 0.6077656 0.7075306 0.7288843 0.7806714 0.8046607 0.8199967 0.8516510 0.8609037 0.8829769 0.8967522 0.9523725 0.9619130 0.9770632 0.9997683 1.0638826 1.0728273 1.0972953 1.1088887 1.1516762 1.2469770 1.2634467 1.2869246 1.3250825 1.3575207 1.4051237 1.4307984 1.4642794 1.5259960 1.5991701 1.6060350 1.6407088 1.6681606 1.7097507 1.7359131 1.7503341 1.7616029 1.7828559 1.8342830 1.8551574 1.9085572 1.9324097 1.9683857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4838.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1476.244 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 764.021 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.623 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.17857 0.25000 137 MATRIX SIZE 955 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837046 -3.4833614 -3.4797445 -3.4794047 -3.4731939 -3.4723430 -2.0988861 -2.0987258 -2.0979508 -2.0979382 -2.0979135 -2.0978730 -2.0978252 -2.0977847 -2.0965963 -2.0965322 -2.0862874 -2.0824365 -1.3172789 -1.2884838 -0.7701961 -0.7657810 -0.7654589 -0.7613285 -0.7595030 -0.7461044 -0.3925563 -0.3131698 0.0180071 0.0232197 0.0278351 0.0423883 0.0944518 0.1033527 0.1528739 0.1761086 0.1995195 0.2093693 0.2405549 0.2640190 0.2677827 0.3544798 0.3835201 0.3868266 0.3926512 0.3942328 0.4722700 0.5251591 0.5456891 0.6079308 0.7107974 0.7306703 0.7864348 0.8018207 0.8159438 0.8428728 0.8552213 0.8826752 0.9023566 0.9542985 0.9642013 0.9758699 0.9940650 1.0599267 1.0721305 1.1003500 1.1060605 1.1494351 1.2475965 1.2738574 1.2923569 1.3380009 1.3656847 1.4141259 1.4389614 1.4692772 1.5329604 1.5625100 1.6046168 1.6262930 1.6488811 1.7031037 1.7196927 1.7454793 1.7586258 1.7775272 1.8478848 1.8588348 1.9111916 1.9283719 1.9924822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1547.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 579.293 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.227 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.17857 0.33333 138 MATRIX SIZE 959 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837049 -3.4833617 -3.4797446 -3.4794049 -3.4731939 -3.4723435 -2.0988922 -2.0987273 -2.0979515 -2.0979421 -2.0979224 -2.0978721 -2.0978451 -2.0977883 -2.0966012 -2.0965477 -2.0862861 -2.0824379 -1.3172788 -1.2884839 -0.7703009 -0.7656762 -0.7654600 -0.7614346 -0.7595011 -0.7459899 -0.3926542 -0.3129949 0.0175400 0.0230063 0.0277100 0.0423535 0.0947809 0.1035159 0.1539943 0.1733263 0.2012764 0.2091904 0.2408092 0.2640182 0.2679008 0.3546343 0.3835123 0.3869792 0.3927337 0.3949591 0.4724059 0.5239144 0.5457223 0.6081302 0.7154964 0.7317520 0.7924564 0.7980014 0.8133886 0.8338130 0.8505314 0.8821544 0.9067314 0.9570897 0.9648866 0.9700154 0.9943088 1.0569587 1.0705882 1.0962648 1.1111392 1.1453790 1.2479456 1.2719679 1.3131750 1.3524837 1.3751605 1.4238570 1.4502127 1.4760149 1.5192658 1.5435396 1.5925040 1.6133328 1.6360510 1.6946907 1.7066598 1.7317305 1.7581305 1.7800242 1.8527263 1.8660513 1.8975760 1.9448617 1.9925590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 963 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 963 128 allocate hpanel 0.9 MB dimensions 963 128 allocate spanelus 0.9 MB dimensions 963 128 allocate slen 0.9 MB dimensions 963 128 allocate x2 0.9 MB dimensions 963 128 allocate legendre 12.2 MB dimensions 963 13 128 allocate al,bl (row) 0.3 MB dimensions 963 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 963 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4252.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1539.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 586.572 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.797 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.17857 0.41667 139 MATRIX SIZE 963 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837053 -3.4833619 -3.4797446 -3.4794049 -3.4731940 -3.4723445 -2.0988931 -2.0987287 -2.0979540 -2.0979461 -2.0979203 -2.0978756 -2.0978645 -2.0977954 -2.0966060 -2.0965604 -2.0862851 -2.0824389 -1.3172788 -1.2884841 -0.7703758 -0.7655986 -0.7654612 -0.7615135 -0.7594997 -0.7459076 -0.3927256 -0.3128670 0.0171694 0.0228706 0.0276336 0.0423266 0.0950140 0.1036380 0.1550040 0.1712457 0.2024094 0.2090665 0.2409899 0.2640182 0.2679866 0.3547493 0.3835080 0.3870909 0.3927999 0.3954632 0.4725070 0.5236149 0.5450603 0.6082843 0.7208008 0.7311292 0.7920850 0.8013428 0.8110744 0.8266105 0.8473061 0.8820481 0.9090724 0.9591850 0.9640088 0.9648458 0.9973832 1.0552379 1.0684747 1.0920520 1.1185161 1.1396995 1.2480811 1.2690090 1.3288251 1.3755401 1.3826095 1.4286466 1.4591726 1.4686585 1.5040112 1.5467778 1.5710739 1.6029266 1.6328451 1.6874264 1.7021507 1.7170603 1.7529691 1.7930808 1.8441528 1.8727331 1.8931646 1.9553576 1.9907631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4265.911 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1493.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 622.112 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.415 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.17857 0.50000 140 MATRIX SIZE 964 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837050 -3.4833619 -3.4797445 -3.4794050 -3.4731937 -3.4723444 -2.0988939 -2.0987335 -2.0979654 -2.0979558 -2.0979201 -2.0978709 -2.0978658 -2.0977900 -2.0965979 -2.0965592 -2.0862848 -2.0824392 -1.3172788 -1.2884839 -0.7704017 -0.7655686 -0.7654634 -0.7615405 -0.7594992 -0.7458769 -0.3927515 -0.3128201 0.0170280 0.0228265 0.0276086 0.0423175 0.0950977 0.1036836 0.1554347 0.1704483 0.2027993 0.2090262 0.2410540 0.2640190 0.2680157 0.3547924 0.3835067 0.3871322 0.3928277 0.3956439 0.4725435 0.5236337 0.5446752 0.6083450 0.7240686 0.7296536 0.7908411 0.8069481 0.8072611 0.8237731 0.8461175 0.8821177 0.9097020 0.9590582 0.9628913 0.9645066 0.9988690 1.0547104 1.0674471 1.0904133 1.1231605 1.1357235 1.2481067 1.2678706 1.3331529 1.3835973 1.4026388 1.4195255 1.4496391 1.4641330 1.5266018 1.5282215 1.5653243 1.5981013 1.6326139 1.6846759 1.7053314 1.7069429 1.7509306 1.8011029 1.8374553 1.8741750 1.8928446 1.9585533 1.9916969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4147.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1555.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 569.271 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.073 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.21429 0.00000 141 MATRIX SIZE 955 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835853 -3.4831827 -3.4799282 -3.4795300 -3.4731607 -3.4723722 -2.0988714 -2.0987273 -2.0979775 -2.0979510 -2.0979336 -2.0979044 -2.0978240 -2.0977973 -2.0965628 -2.0965564 -2.0859413 -2.0823838 -1.3166280 -1.2900863 -0.7702998 -0.7676308 -0.7649928 -0.7611898 -0.7595596 -0.7464651 -0.3868670 -0.3126452 0.0203619 0.0259248 0.0315714 0.0434174 0.0901400 0.1002516 0.1516222 0.1828892 0.1941206 0.2106802 0.2299745 0.2637075 0.2687159 0.3522202 0.3789525 0.3798465 0.3858530 0.3916419 0.4804976 0.5249852 0.5362279 0.6035123 0.7082672 0.7362951 0.7926286 0.8088825 0.8181936 0.8598085 0.8604460 0.8827394 0.8916773 0.9415935 0.9630578 0.9761508 1.0297516 1.0794559 1.0822085 1.0841167 1.1257645 1.1489771 1.2393139 1.2541335 1.2783525 1.3143698 1.3489019 1.3826625 1.4315245 1.4737712 1.5375611 1.6053757 1.6606383 1.6648543 1.7004451 1.7138050 1.7320425 1.7733349 1.7786849 1.7918095 1.8279480 1.8458156 1.8907021 1.9087162 1.9607243 1.9957226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4147.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1555.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 735.007 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.766 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.21429 0.08333 142 MATRIX SIZE 955 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835851 -3.4831827 -3.4799283 -3.4795300 -3.4731606 -3.4723726 -2.0988695 -2.0987210 -2.0979758 -2.0979493 -2.0979252 -2.0979064 -2.0978264 -2.0977893 -2.0965634 -2.0965479 -2.0859410 -2.0823841 -1.3166279 -1.2900863 -0.7703323 -0.7675971 -0.7649924 -0.7612132 -0.7595577 -0.7464419 -0.3868805 -0.3126189 0.0203050 0.0259003 0.0315509 0.0434100 0.0901859 0.1002832 0.1516056 0.1816586 0.1952846 0.2106273 0.2300843 0.2637433 0.2687150 0.3522478 0.3789494 0.3798782 0.3858577 0.3917835 0.4805453 0.5243950 0.5369866 0.6035170 0.7087560 0.7364217 0.7942208 0.8062691 0.8194058 0.8570205 0.8590433 0.8841179 0.8920684 0.9414766 0.9641859 0.9762880 1.0255170 1.0720152 1.0805817 1.0966231 1.1241668 1.1475035 1.2398155 1.2587376 1.2805922 1.3139772 1.3497058 1.3865406 1.4327000 1.4746083 1.5389295 1.6058541 1.6446691 1.6680685 1.6879210 1.7178265 1.7279936 1.7703018 1.7728343 1.7908711 1.8353978 1.8497763 1.8896688 1.9203131 1.9672344 1.9876696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4108.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1568.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 575.201 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.611 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.21429 0.16667 143 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835852 -3.4831827 -3.4799280 -3.4795291 -3.4731589 -3.4723735 -2.0988775 -2.0987177 -2.0979661 -2.0979424 -2.0979187 -2.0978933 -2.0978221 -2.0977869 -2.0965742 -2.0965313 -2.0859399 -2.0823853 -1.3166279 -1.2900864 -0.7704159 -0.7675081 -0.7649929 -0.7612759 -0.7595546 -0.7463776 -0.3869178 -0.3125466 0.0201447 0.0258349 0.0314991 0.0433896 0.0903128 0.1003714 0.1515777 0.1790159 0.1977329 0.2104832 0.2303777 0.2638428 0.2687167 0.3523257 0.3789453 0.3799604 0.3858799 0.3921601 0.4806836 0.5235350 0.5382617 0.6035465 0.7103691 0.7367605 0.7981278 0.8005765 0.8217967 0.8514809 0.8547158 0.8842111 0.8950929 0.9417832 0.9662579 0.9764991 1.0157532 1.0641103 1.0831281 1.1090241 1.1204480 1.1446456 1.2409393 1.2687603 1.2857935 1.3174768 1.3521531 1.3967863 1.4360199 1.4769176 1.5430058 1.6058381 1.6131111 1.6636467 1.6719058 1.7068680 1.7244629 1.7540962 1.7669165 1.7934488 1.8480410 1.8586280 1.8980671 1.9348647 1.9737090 1.9916132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4108.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1540.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 756.843 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.21429 0.25000 144 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835851 -3.4831825 -3.4799278 -3.4795291 -3.4731593 -3.4723736 -2.0988754 -2.0987174 -2.0979584 -2.0979399 -2.0979196 -2.0978925 -2.0978262 -2.0977820 -2.0965793 -2.0965307 -2.0859386 -2.0823868 -1.3166280 -1.2900863 -0.7705251 -0.7673937 -0.7649927 -0.7613648 -0.7595501 -0.7462904 -0.3869684 -0.3124476 0.0199112 0.0257532 0.0314350 0.0433596 0.0904861 0.1004939 0.1515757 0.1761778 0.2002598 0.2102971 0.2307687 0.2639785 0.2687134 0.3524397 0.3789385 0.3800739 0.3859139 0.3926220 0.4808683 0.5236030 0.5386552 0.6036268 0.7134087 0.7370567 0.7918234 0.8053885 0.8243157 0.8442510 0.8504797 0.8813920 0.8998073 0.9433585 0.9670494 0.9746510 1.0077805 1.0583342 1.0857001 1.1128127 1.1207667 1.1425679 1.2419907 1.2754925 1.2935071 1.3319792 1.3564309 1.4108212 1.4411982 1.4802263 1.5493858 1.5715322 1.6036421 1.6511941 1.6599918 1.6909532 1.7180159 1.7345017 1.7606842 1.7974699 1.8606766 1.8706149 1.9094279 1.9324222 1.9928483 1.9996530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4884.544 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1542.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 577.483 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.810 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.21429 0.33333 145 MATRIX SIZE 958 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835854 -3.4831826 -3.4799285 -3.4795293 -3.4731596 -3.4723746 -2.0988823 -2.0987271 -2.0979619 -2.0979540 -2.0979266 -2.0978928 -2.0978401 -2.0977838 -2.0965915 -2.0965495 -2.0859374 -2.0823882 -1.3166280 -1.2900864 -0.7706288 -0.7672853 -0.7649934 -0.7614533 -0.7595477 -0.7462059 -0.3870190 -0.3123493 0.0196633 0.0256799 0.0313781 0.0433247 0.0906594 0.1006195 0.1516232 0.1737517 0.2023157 0.2101233 0.2311434 0.2641095 0.2687058 0.3525508 0.3789268 0.3801836 0.3859522 0.3930348 0.4810548 0.5250789 0.5375248 0.6037477 0.7179607 0.7366315 0.7840705 0.8124900 0.8262457 0.8368644 0.8477205 0.8780388 0.9033358 0.9459721 0.9642915 0.9699985 1.0071891 1.0539824 1.0871389 1.1085737 1.1256122 1.1413856 1.2425838 1.2741348 1.3078324 1.3521750 1.3644875 1.4246449 1.4490304 1.4837711 1.5290737 1.5572910 1.5899695 1.6417039 1.6492329 1.6789552 1.7099392 1.7171896 1.7517096 1.8073977 1.8709522 1.8782434 1.9049942 1.9418528 1.9872305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4976.896 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1493.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 987.153 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.195 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.03571 0.21429 0.41667 146 MATRIX SIZE 964 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835856 -3.4831834 -3.4799282 -3.4795296 -3.4731599 -3.4723756 -2.0988833 -2.0987258 -2.0979714 -2.0979610 -2.0979344 -2.0979044 -2.0978572 -2.0977977 -2.0965998 -2.0965581 -2.0859367 -2.0823893 -1.3166280 -1.2900866 -0.7707025 -0.7672073 -0.7649946 -0.7615184 -0.7595464 -0.7461450 -0.3870560 -0.3122771 0.0194738 0.0256312 0.0313401 0.0432973 0.0907877 0.1007134 0.1516964 0.1721183 0.2036296 0.2100038 0.2314101 0.2642043 0.2686984 0.3526396 0.3789229 0.3802631 0.3859819 0.3933082 0.4811876 0.5278233 0.5349632 0.6038529 0.7235757 0.7345149 0.7784334 0.8187386 0.8265554 0.8320415 0.8457787 0.8760039 0.9048464 0.9484314 0.9575868 0.9684569 1.0101907 1.0510670 1.0873568 1.1050337 1.1289652 1.1402170 1.2427920 1.2713486 1.3201882 1.3626996 1.3872493 1.4318298 1.4546585 1.4816726 1.5044002 1.5551409 1.5754184 1.6352590 1.6440274 1.6719915 1.7035865 1.7051886 1.7439651 1.8220527 1.8664231 1.8818638 1.9035687 1.9484601 1.9885219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 968 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 968 128 allocate hpanel 0.9 MB dimensions 968 128 allocate spanelus 0.9 MB dimensions 968 128 allocate slen 0.9 MB dimensions 968 128 allocate x2 0.9 MB dimensions 968 128 allocate legendre 12.3 MB dimensions 968 13 128 allocate al,bl (row) 0.3 MB dimensions 968 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 968 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3779.330 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1563.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 595.756 Mflops Seclr4(Backtransform (CPU)) : 0.110 193.794 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.21429 0.50000 147 MATRIX SIZE 968 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835862 -3.4831836 -3.4799285 -3.4795301 -3.4731598 -3.4723761 -2.0988978 -2.0987335 -2.0979890 -2.0979546 -2.0979315 -2.0979206 -2.0978714 -2.0978033 -2.0965933 -2.0965579 -2.0859362 -2.0823898 -1.3166281 -1.2900869 -0.7707287 -0.7671810 -0.7649965 -0.7615408 -0.7595461 -0.7461242 -0.3870699 -0.3122509 0.0194024 0.0256157 0.0313269 0.0432873 0.0908337 0.1007476 0.1517317 0.1715407 0.2040752 0.2099661 0.2315044 0.2642361 0.2686982 0.3526705 0.3789161 0.3802912 0.3859938 0.3934040 0.4812366 0.5307010 0.5321375 0.6038939 0.7279534 0.7314871 0.7764049 0.8222501 0.8246161 0.8314531 0.8447333 0.8755323 0.9050767 0.9494121 0.9546301 0.9680950 1.0117600 1.0500049 1.0872280 1.1037283 1.1303249 1.1395380 1.2428335 1.2701800 1.3246297 1.3653645 1.4109966 1.4284616 1.4438163 1.4788524 1.5099861 1.5413242 1.5757011 1.6315489 1.6436050 1.6697095 1.7001923 1.7018473 1.7410348 1.8321185 1.8575574 1.8843744 1.9033553 1.9499459 1.9918297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1573.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 503.944 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.888 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.25000 0.00000 148 MATRIX SIZE 953 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4834404 -3.4829836 -3.4801318 -3.4796802 -3.4731216 -3.4724087 -2.0988555 -2.0987239 -2.0979839 -2.0979714 -2.0979358 -2.0979306 -2.0978218 -2.0977931 -2.0965577 -2.0965499 -2.0855605 -2.0823463 -1.3158394 -1.2918791 -0.7704021 -0.7690604 -0.7644926 -0.7614255 -0.7596348 -0.7469663 -0.3806087 -0.3120505 0.0222755 0.0283796 0.0352407 0.0442655 0.0863117 0.0971697 0.1491876 0.1800798 0.1967350 0.2118964 0.2232570 0.2595560 0.2740799 0.3497228 0.3737467 0.3742657 0.3791182 0.3899574 0.4891413 0.5135457 0.5384381 0.5985756 0.7103359 0.7447570 0.7905969 0.8133143 0.8225915 0.8517473 0.8593799 0.8870309 0.9015349 0.9305641 0.9662471 0.9745577 1.0566403 1.0755740 1.0831993 1.0915093 1.1352549 1.1547917 1.2324467 1.2508172 1.2709749 1.3208107 1.3456828 1.3780796 1.4377469 1.4890085 1.5513779 1.6119413 1.6582534 1.6751852 1.6924841 1.7124694 1.7343495 1.7873160 1.7904003 1.8092892 1.8382583 1.8443363 1.8863271 1.9125853 1.9407079 1.9972910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4793.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1597.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 719.001 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.560 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.25000 0.08333 149 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834403 -3.4829836 -3.4801320 -3.4796802 -3.4731215 -3.4724086 -2.0988565 -2.0987227 -2.0979839 -2.0979576 -2.0979296 -2.0979272 -2.0978272 -2.0977889 -2.0965516 -2.0965446 -2.0855598 -2.0823466 -1.3158393 -1.2918790 -0.7704366 -0.7690214 -0.7644924 -0.7614429 -0.7596345 -0.7469501 -0.3806097 -0.3120426 0.0222423 0.0284014 0.0352653 0.0442617 0.0863010 0.0971774 0.1490518 0.1790443 0.1977555 0.2118431 0.2233891 0.2595941 0.2740769 0.3497445 0.3737438 0.3742814 0.3791220 0.3900143 0.4892035 0.5137462 0.5387587 0.5985729 0.7106739 0.7445281 0.7894950 0.8139699 0.8235812 0.8504347 0.8575739 0.8888518 0.9007973 0.9301697 0.9668409 0.9748826 1.0462851 1.0715038 1.0871378 1.1025207 1.1334929 1.1521714 1.2331559 1.2577354 1.2717747 1.3188759 1.3480561 1.3813435 1.4381493 1.4897504 1.5521163 1.6121543 1.6480583 1.6666832 1.6932909 1.7081241 1.7326217 1.7807297 1.7860779 1.8113688 1.8383851 1.8577385 1.8872586 1.9155884 1.9513407 1.9910130 1.9995870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1578.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 581.742 Mflops Seclr4(Backtransform (CPU)) : 0.090 235.113 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.25000 0.16667 150 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834405 -3.4829836 -3.4801327 -3.4796799 -3.4731200 -3.4724097 -2.0988666 -2.0987226 -2.0979860 -2.0979643 -2.0979380 -2.0979192 -2.0978284 -2.0977877 -2.0965705 -2.0965317 -2.0855590 -2.0823478 -1.3158394 -1.2918791 -0.7705235 -0.7689269 -0.7644930 -0.7614973 -0.7596328 -0.7469052 -0.3806128 -0.3120209 0.0221507 0.0284613 0.0353323 0.0442479 0.0862717 0.0971984 0.1486815 0.1766671 0.2000849 0.2117002 0.2237469 0.2596983 0.2740663 0.3498091 0.3737323 0.3743177 0.3791369 0.3901512 0.4893789 0.5145108 0.5393896 0.5985785 0.7117882 0.7439411 0.7858066 0.8164951 0.8261065 0.8479417 0.8526759 0.8924916 0.8988123 0.9297815 0.9675644 0.9752903 1.0309972 1.0632749 1.0951638 1.1198245 1.1291971 1.1463339 1.2347991 1.2720161 1.2762437 1.3176446 1.3527146 1.3908913 1.4389584 1.4918433 1.5543517 1.6107407 1.6169115 1.6569819 1.6882487 1.7000666 1.7259561 1.7643438 1.7759520 1.8183821 1.8454677 1.8750561 1.8963196 1.9250587 1.9731317 1.9794779 1.9940210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 824.308 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.962 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.03571 0.25000 0.25000 151 MATRIX SIZE 953 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834403 -3.4829833 -3.4801324 -3.4796799 -3.4731202 -3.4724098 -2.0988678 -2.0987153 -2.0979802 -2.0979573 -2.0979314 -2.0979181 -2.0978306 -2.0977833 -2.0965773 -2.0965324 -2.0855579 -2.0823489 -1.3158395 -1.2918790 -0.7706271 -0.7688087 -0.7644921 -0.7615720 -0.7596293 -0.7468437 -0.3806168 -0.3119909 0.0220250 0.0285429 0.0354280 0.0442263 0.0862362 0.0972293 0.1481869 0.1740318 0.2026334 0.2115193 0.2242279 0.2598411 0.2740572 0.3499076 0.3737230 0.3743713 0.3791622 0.3902944 0.4896161 0.5161199 0.5396350 0.5986173 0.7139039 0.7430692 0.7799719 0.8203951 0.8292028 0.8455767 0.8477309 0.8919061 0.8990125 0.9307514 0.9670300 0.9728393 1.0216916 1.0560466 1.1011254 1.1239430 1.1356625 1.1398213 1.2363916 1.2793600 1.2878479 1.3261355 1.3588079 1.4052617 1.4394802 1.4948937 1.5579641 1.5752483 1.6042705 1.6487091 1.6798120 1.6920179 1.7164600 1.7457184 1.7643965 1.8242312 1.8553807 1.8913167 1.9117676 1.9305273 1.9687471 1.9918683 1.9973322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4186.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1570.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 571.849 Mflops Seclr4(Backtransform (CPU)) : 0.090 234.540 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.25000 0.33333 152 MATRIX SIZE 958 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834402 -3.4829833 -3.4801323 -3.4796797 -3.4731202 -3.4724108 -2.0988651 -2.0987136 -2.0979787 -2.0979648 -2.0979343 -2.0979233 -2.0978421 -2.0977867 -2.0965873 -2.0965478 -2.0855567 -2.0823502 -1.3158396 -1.2918789 -0.7707211 -0.7687014 -0.7644909 -0.7616461 -0.7596254 -0.7467855 -0.3806210 -0.3119612 0.0218973 0.0286249 0.0355283 0.0441974 0.0862024 0.0972619 0.1477051 0.1717986 0.2047511 0.2113587 0.2246977 0.2599780 0.2740473 0.3500061 0.3737144 0.3744203 0.3791863 0.3903946 0.4898520 0.5185339 0.5390055 0.5986954 0.7170769 0.7416463 0.7738428 0.8230247 0.8317124 0.8407557 0.8500812 0.8866127 0.9009012 0.9331185 0.9621400 0.9688359 1.0214914 1.0502026 1.1046222 1.1199196 1.1334619 1.1468656 1.2373225 1.2824259 1.2984773 1.3422841 1.3706417 1.4204923 1.4409134 1.4980111 1.5337299 1.5619261 1.5852829 1.6465093 1.6733063 1.6839292 1.7073898 1.7304864 1.7513925 1.8334428 1.8646675 1.9002687 1.9151660 1.9402386 1.9603219 1.9999257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1557.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1085.631 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.101 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.8 K= 0.03571 0.25000 0.41667 153 MATRIX SIZE 961 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834407 -3.4829836 -3.4801326 -3.4796794 -3.4731208 -3.4724112 -2.0988753 -2.0987150 -2.0979850 -2.0979671 -2.0979348 -2.0979269 -2.0978465 -2.0977969 -2.0965907 -2.0965551 -2.0855557 -2.0823514 -1.3158396 -1.2918794 -0.7707859 -0.7686289 -0.7644897 -0.7617016 -0.7596231 -0.7467427 -0.3806243 -0.3119395 0.0218029 0.0286838 0.0356044 0.0441721 0.0861788 0.0972880 0.1473612 0.1703293 0.2061063 0.2112647 0.2250327 0.2600781 0.2740416 0.3500780 0.3737109 0.3744520 0.3792072 0.3904449 0.4900277 0.5210819 0.5377169 0.5987743 0.7207077 0.7394680 0.7694486 0.8235393 0.8303683 0.8419789 0.8540091 0.8815473 0.9011746 0.9355401 0.9542328 0.9676483 1.0255355 1.0458783 1.1059901 1.1178285 1.1283376 1.1532660 1.2377046 1.2817838 1.3095311 1.3519372 1.3930072 1.4274475 1.4461212 1.4987547 1.5018905 1.5558343 1.5710754 1.6480049 1.6688645 1.6780558 1.7013227 1.7208378 1.7406536 1.8479512 1.8708367 1.8868890 1.9200077 1.9471684 1.9632363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4265.911 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1571.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 615.699 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.415 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.25000 0.50000 154 MATRIX SIZE 964 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4834412 -3.4829841 -3.4801333 -3.4796793 -3.4731204 -3.4724113 -2.0988837 -2.0987122 -2.0979835 -2.0979815 -2.0979400 -2.0979382 -2.0978557 -2.0977979 -2.0965820 -2.0965287 -2.0855555 -2.0823516 -1.3158397 -1.2918795 -0.7708080 -0.7686030 -0.7644916 -0.7617198 -0.7596234 -0.7467262 -0.3806254 -0.3119314 0.0217677 0.0287059 0.0356334 0.0441629 0.0861698 0.0972976 0.1472378 0.1698188 0.2065650 0.2112377 0.2251548 0.2601122 0.2740340 0.3501081 0.3737086 0.3744647 0.3792120 0.3904602 0.4900870 0.5222911 0.5369580 0.5988009 0.7226370 0.7380542 0.7679200 0.8235369 0.8289248 0.8439914 0.8556699 0.8795248 0.9008168 0.9365300 0.9509446 0.9672947 1.0278724 1.0440238 1.1061782 1.1175284 1.1260902 1.1553542 1.2377935 1.2812274 1.3142557 1.3547203 1.4102054 1.4317525 1.4382065 1.4961749 1.4964172 1.5444485 1.5713652 1.6489573 1.6668018 1.6762977 1.6992933 1.7175199 1.7364366 1.8640661 1.8666566 1.8765200 1.9204567 1.9493301 1.9672897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4808.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 571.302 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.888 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.28571 0.00000 155 MATRIX SIZE 953 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4832717 -3.4827663 -3.4803546 -3.4798540 -3.4730781 -3.4724489 -2.0988449 -2.0987251 -2.0979955 -2.0979940 -2.0979473 -2.0979356 -2.0978259 -2.0977948 -2.0965589 -2.0965413 -2.0851599 -2.0823289 -1.3149063 -1.2938186 -0.7702992 -0.7702213 -0.7640087 -0.7617234 -0.7597536 -0.7478312 -0.3737182 -0.3119325 0.0244934 0.0310637 0.0391165 0.0448886 0.0821851 0.0938151 0.1447126 0.1734369 0.2017810 0.2134288 0.2212829 0.2552061 0.2800211 0.3469676 0.3680688 0.3694067 0.3724938 0.3873793 0.4978025 0.5054115 0.5394371 0.5929540 0.7120409 0.7507913 0.7793566 0.8230502 0.8264684 0.8489590 0.8584516 0.8904906 0.9088516 0.9284070 0.9654836 0.9738819 1.0666671 1.0814694 1.0818293 1.1067725 1.1430779 1.1661487 1.2252459 1.2368177 1.2674492 1.3320449 1.3443222 1.3803444 1.4409136 1.5080982 1.5593912 1.6224682 1.6400979 1.6711228 1.6810433 1.7305210 1.7310062 1.7979357 1.8117373 1.8240553 1.8444724 1.8595739 1.8779194 1.9152081 1.9294524 1.9388855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4838.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1476.244 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 699.585 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.769 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.28571 0.08333 156 MATRIX SIZE 955 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4832720 -3.4827666 -3.4803545 -3.4798539 -3.4730780 -3.4724495 -2.0988472 -2.0987226 -2.0979987 -2.0979895 -2.0979529 -2.0979367 -2.0978340 -2.0977904 -2.0965507 -2.0965484 -2.0851597 -2.0823292 -1.3149061 -1.2938188 -0.7703756 -0.7701400 -0.7640081 -0.7617413 -0.7597521 -0.7478214 -0.3737081 -0.3119394 0.0244770 0.0311257 0.0391772 0.0448886 0.0821234 0.0937829 0.1445572 0.1726885 0.2025212 0.2133776 0.2214072 0.2552442 0.2800174 0.3469880 0.3680662 0.3694008 0.3724977 0.3873577 0.4978790 0.5058631 0.5397776 0.5929543 0.7121365 0.7503923 0.7784237 0.8226995 0.8283378 0.8480064 0.8569904 0.8918720 0.9089393 0.9269568 0.9655830 0.9746010 1.0536129 1.0735580 1.0992574 1.1106361 1.1417922 1.1628965 1.2261161 1.2443264 1.2685054 1.3295634 1.3488927 1.3815985 1.4402278 1.5090258 1.5591073 1.6206998 1.6360076 1.6557960 1.6864365 1.7265351 1.7308140 1.7938774 1.8052797 1.8277595 1.8453048 1.8711411 1.8813385 1.9104690 1.9356879 1.9437274 1.9972810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4108.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1568.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 572.339 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.716 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.28571 0.16667 157 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4832719 -3.4827665 -3.4803546 -3.4798536 -3.4730767 -3.4724496 -2.0988521 -2.0987208 -2.0979955 -2.0979833 -2.0979487 -2.0979250 -2.0978288 -2.0977918 -2.0965471 -2.0965289 -2.0851587 -2.0823302 -1.3149061 -1.2938186 -0.7704689 -0.7700295 -0.7640065 -0.7617868 -0.7597497 -0.7477924 -0.3736804 -0.3119574 0.0244346 0.0312937 0.0393529 0.0448896 0.0819488 0.0936964 0.1441367 0.1708216 0.2043667 0.2132458 0.2217503 0.2553483 0.2800090 0.3470529 0.3680572 0.3693856 0.3725148 0.3872946 0.4980925 0.5072207 0.5405865 0.5929662 0.7124766 0.7493434 0.7757307 0.8222993 0.8328816 0.8462692 0.8529895 0.8948433 0.9095370 0.9232093 0.9655340 0.9754016 1.0375040 1.0655685 1.1114612 1.1235845 1.1388590 1.1568338 1.2282568 1.2591258 1.2750180 1.3272536 1.3570996 1.3866672 1.4377943 1.5116197 1.5582947 1.6072653 1.6174930 1.6465377 1.6867468 1.7186676 1.7277975 1.7851047 1.7898492 1.8347912 1.8516011 1.8834143 1.8982856 1.9098795 1.9358943 1.9608993 1.9851507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1537.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 811.544 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.935 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.03571 0.28571 0.25000 158 MATRIX SIZE 957 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4832718 -3.4827667 -3.4803550 -3.4798534 -3.4730768 -3.4724505 -2.0988566 -2.0987140 -2.0980057 -2.0979895 -2.0979528 -2.0979284 -2.0978312 -2.0977945 -2.0965657 -2.0965308 -2.0851577 -2.0823315 -1.3149062 -1.2938188 -0.7705486 -0.7699294 -0.7640042 -0.7618540 -0.7597468 -0.7477564 -0.3736429 -0.3119818 0.0243748 0.0315168 0.0396116 0.0448838 0.0816971 0.0935804 0.1435646 0.1685816 0.2065550 0.2130822 0.2222122 0.2554872 0.2799922 0.3471445 0.3680475 0.3693604 0.3725355 0.3871707 0.4983806 0.5093888 0.5413676 0.5930029 0.7131741 0.7478954 0.7718476 0.8217536 0.8379626 0.8458167 0.8485877 0.8971697 0.9098118 0.9196577 0.9649949 0.9723003 1.0289856 1.0577632 1.1160947 1.1334142 1.1378361 1.1547686 1.2304674 1.2704131 1.2899365 1.3299550 1.3654223 1.3978196 1.4330894 1.5150817 1.5568501 1.5721745 1.5973386 1.6497161 1.6844955 1.7104209 1.7225564 1.7691559 1.7774041 1.8397213 1.8565016 1.8996755 1.9127474 1.9183142 1.9300542 1.9724938 1.9949808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1560.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 579.584 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.205 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.28571 0.33333 159 MATRIX SIZE 956 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4832716 -3.4827659 -3.4803547 -3.4798533 -3.4730772 -3.4724510 -2.0988561 -2.0986987 -2.0979944 -2.0979909 -2.0979549 -2.0979248 -2.0978297 -2.0977894 -2.0965815 -2.0965398 -2.0851565 -2.0823324 -1.3149065 -1.2938188 -0.7706068 -0.7698476 -0.7640011 -0.7619209 -0.7597428 -0.7477190 -0.3736050 -0.3120063 0.0243150 0.0317335 0.0398963 0.0448688 0.0814325 0.0934683 0.1429974 0.1665973 0.2084464 0.2129659 0.2226711 0.2556264 0.2799780 0.3472417 0.3680375 0.3693405 0.3725620 0.3870164 0.4986712 0.5119957 0.5417035 0.5930664 0.7142593 0.7461744 0.7679715 0.8207399 0.8371362 0.8477836 0.8506861 0.8977056 0.9063533 0.9203347 0.9628614 0.9655284 1.0296567 1.0512004 1.1184329 1.1312723 1.1360593 1.1618602 1.2319375 1.2825851 1.2996366 1.3403371 1.3761310 1.4142201 1.4273724 1.5170386 1.5328583 1.5562337 1.5733446 1.6567278 1.6823290 1.7042963 1.7175401 1.7520624 1.7658491 1.8436877 1.8631673 1.9094245 1.9167960 1.9231646 1.9336598 1.9796279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4186.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1570.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 1010.595 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.896 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.03571 0.28571 0.41667 160 MATRIX SIZE 958 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4832717 -3.4827663 -3.4803549 -3.4798532 -3.4730769 -3.4724516 -2.0988577 -2.0987012 -2.0979978 -2.0979830 -2.0979459 -2.0979310 -2.0978469 -2.0977989 -2.0965786 -2.0965434 -2.0851557 -2.0823331 -1.3149065 -1.2938188 -0.7706435 -0.7697940 -0.7639990 -0.7619684 -0.7597420 -0.7476919 -0.3735774 -0.3120244 0.0242708 0.0318868 0.0401217 0.0448493 0.0812285 0.0933887 0.1425859 0.1652670 0.2096513 0.2129374 0.2229999 0.2557239 0.2799635 0.3473179 0.3680303 0.3693245 0.3725790 0.3868882 0.4988851 0.5142562 0.5415850 0.5931292 0.7154211 0.7444776 0.7653223 0.8196781 0.8333907 0.8511014 0.8560050 0.8969947 0.9016511 0.9225781 0.9556864 0.9640354 1.0347555 1.0458677 1.1201209 1.1281040 1.1322856 1.1682101 1.2326163 1.2945928 1.3022586 1.3501480 1.3908174 1.4222887 1.4338672 1.4979916 1.5154085 1.5500586 1.5577289 1.6642211 1.6800669 1.7005567 1.7161755 1.7378462 1.7562856 1.8483442 1.8718128 1.8968967 1.9180901 1.9305906 1.9445828 1.9831395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1607.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 567.484 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.585 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.28571 0.50000 161 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4832712 -3.4827660 -3.4803554 -3.4798536 -3.4730767 -3.4724509 -2.0988663 -2.0986978 -2.0979870 -2.0979856 -2.0979423 -2.0979387 -2.0978283 -2.0977932 -2.0965689 -2.0965199 -2.0851552 -2.0823333 -1.3149065 -1.2938188 -0.7706554 -0.7697759 -0.7639997 -0.7619841 -0.7597401 -0.7476804 -0.3735674 -0.3120311 0.0242540 0.0319434 0.0402092 0.0448411 0.0811512 0.0933602 0.1424371 0.1648018 0.2100471 0.2129577 0.2231200 0.2557596 0.2799575 0.3473453 0.3680255 0.3693181 0.3725896 0.3868405 0.4989666 0.5151789 0.5414449 0.5931631 0.7159605 0.7436988 0.7644298 0.8192412 0.8318449 0.8528377 0.8583015 0.8969364 0.8990889 0.9235173 0.9525995 0.9637042 1.0390698 1.0420890 1.1212630 1.1261042 1.1308159 1.1703924 1.2328329 1.2999873 1.3025130 1.3535163 1.3972071 1.4292033 1.4373139 1.4849053 1.5085425 1.5440681 1.5565796 1.6682164 1.6783139 1.6992056 1.7177651 1.7308156 1.7525316 1.8506310 1.8826831 1.8834300 1.9178755 1.9337546 1.9487309 1.9838928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5697.802 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1709.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 890.282 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.154 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.03571 0.32143 0.00000 162 MATRIX SIZE 949 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4830813 -3.4825336 -3.4805916 -3.4800480 -3.4730306 -3.4724945 -2.0988240 -2.0986942 -2.0980094 -2.0980017 -2.0979623 -2.0979210 -2.0978244 -2.0977930 -2.0965533 -2.0965448 -2.0847528 -2.0823393 -1.3138226 -1.2958601 -0.7710775 -0.7700548 -0.7636545 -0.7618738 -0.7599197 -0.7490247 -0.3663582 -0.3124901 0.0269618 0.0339606 0.0431508 0.0451786 0.0777279 0.0901250 0.1395961 0.1645216 0.2081760 0.2153176 0.2228880 0.2507788 0.2864751 0.3441211 0.3621419 0.3642222 0.3669138 0.3839290 0.5005288 0.5063338 0.5388914 0.5867670 0.7142044 0.7537409 0.7709450 0.8202639 0.8306852 0.8568565 0.8597341 0.8953332 0.9003037 0.9438981 0.9607375 0.9753354 1.0563700 1.0813159 1.0959774 1.1279770 1.1532967 1.1780999 1.2160017 1.2176618 1.2685024 1.3457912 1.3469339 1.3855931 1.4439693 1.5303667 1.5609975 1.6150552 1.6281384 1.6691906 1.6777953 1.7267232 1.7466977 1.8033699 1.8266314 1.8312555 1.8505829 1.8646355 1.8669630 1.8873406 1.9295278 1.9311302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4718.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1633.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 943.642 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.508 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.03571 0.32143 0.08333 163 MATRIX SIZE 947 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4830811 -3.4825336 -3.4805915 -3.4800479 -3.4730300 -3.4724942 -2.0988251 -2.0986965 -2.0980159 -2.0979961 -2.0979565 -2.0979152 -2.0978239 -2.0977871 -2.0965471 -2.0965361 -2.0847525 -2.0823395 -1.3138225 -1.2958601 -0.7710581 -0.7700649 -0.7636536 -0.7618883 -0.7599184 -0.7490194 -0.3663391 -0.3125056 0.0269614 0.0340506 0.0432307 0.0451887 0.0776261 0.0900444 0.1394780 0.1639953 0.2086854 0.2152759 0.2230015 0.2508159 0.2864714 0.3441468 0.3621365 0.3642067 0.3669150 0.3838561 0.5010921 0.5064296 0.5392871 0.5867808 0.7140420 0.7533851 0.7704244 0.8201710 0.8312677 0.8562054 0.8589037 0.8962680 0.9001321 0.9423156 0.9608504 0.9764072 1.0500812 1.0735617 1.1092718 1.1272529 1.1531536 1.1741005 1.2186618 1.2248346 1.2707194 1.3433368 1.3519413 1.3855180 1.4422080 1.5315385 1.5594254 1.6109757 1.6211643 1.6609387 1.6850453 1.7239128 1.7470224 1.8003775 1.8259714 1.8324049 1.8508219 1.8579191 1.8820494 1.8921762 1.9189105 1.9416937 1.9961152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4748.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1553.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 780.521 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.390 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.03571 0.32143 0.16667 164 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4830814 -3.4825338 -3.4805917 -3.4800479 -3.4730292 -3.4724941 -2.0988316 -2.0987037 -2.0980107 -2.0980012 -2.0979609 -2.0979169 -2.0978273 -2.0977911 -2.0965411 -2.0965165 -2.0847518 -2.0823403 -1.3138224 -1.2958602 -0.7710024 -0.7700977 -0.7636528 -0.7619307 -0.7599157 -0.7490059 -0.3662874 -0.3125492 0.0269572 0.0342951 0.0434622 0.0452133 0.0773319 0.0898255 0.1391589 0.1626220 0.2100006 0.2151726 0.2233048 0.2509132 0.2864562 0.3442132 0.3621287 0.3641578 0.3669066 0.3836485 0.5027069 0.5066783 0.5403086 0.5868169 0.7135919 0.7524292 0.7689671 0.8197867 0.8326355 0.8554436 0.8563284 0.8966603 0.9020129 0.9381373 0.9608749 0.9778109 1.0384041 1.0656903 1.1215620 1.1314307 1.1528309 1.1687112 1.2212626 1.2420666 1.2787791 1.3422778 1.3607872 1.3861505 1.4367497 1.5345092 1.5548574 1.5969015 1.5996983 1.6597435 1.6897353 1.7179163 1.7470216 1.7932260 1.8183670 1.8336972 1.8525210 1.8617534 1.9002083 1.9048766 1.9101919 1.9517937 1.9814010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1550.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 573.103 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.602 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.32143 0.25000 165 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4830817 -3.4825338 -3.4805920 -3.4800484 -3.4730295 -3.4724950 -2.0988397 -2.0987038 -2.0980159 -2.0980062 -2.0979605 -2.0979264 -2.0978297 -2.0977981 -2.0965620 -2.0965230 -2.0847509 -2.0823416 -1.3138226 -1.2958604 -0.7709150 -0.7701515 -0.7636543 -0.7619909 -0.7599134 -0.7489902 -0.3662163 -0.3126085 0.0269452 0.0346249 0.0438171 0.0452416 0.0768910 0.0895336 0.1387271 0.1608776 0.2116113 0.2150859 0.2237162 0.2510415 0.2864326 0.3443097 0.3621149 0.3640893 0.3668954 0.3833403 0.5050975 0.5070187 0.5415511 0.5868783 0.7129571 0.7511263 0.7669477 0.8189706 0.8336467 0.8530253 0.8563930 0.8956559 0.9061796 0.9326318 0.9604520 0.9755759 1.0315654 1.0591391 1.1197362 1.1423248 1.1534068 1.1680457 1.2241909 1.2587389 1.2938145 1.3433382 1.3725447 1.3903747 1.4278174 1.5368214 1.5479468 1.5642366 1.5817954 1.6662628 1.6915022 1.7127085 1.7453081 1.7819307 1.8073547 1.8347320 1.8537576 1.8688252 1.8977065 1.9208951 1.9223589 1.9592106 1.9870225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1560.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 706.039 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.561 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.32143 0.33333 166 MATRIX SIZE 956 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4830810 -3.4825336 -3.4805922 -3.4800489 -3.4730301 -3.4724954 -2.0988394 -2.0987006 -2.0980217 -2.0980110 -2.0979624 -2.0979303 -2.0978267 -2.0977905 -2.0965762 -2.0965363 -2.0847499 -2.0823427 -1.3138230 -1.2958604 -0.7708106 -0.7702229 -0.7636540 -0.7620511 -0.7599096 -0.7489729 -0.3661449 -0.3126680 0.0269283 0.0349488 0.0442277 0.0452584 0.0764022 0.0892526 0.1383026 0.1592593 0.2129316 0.2151729 0.2241241 0.2511703 0.2864094 0.3444080 0.3621043 0.3640216 0.3668889 0.3830137 0.5073610 0.5077387 0.5425836 0.5869583 0.7123113 0.7497670 0.7649764 0.8178061 0.8328741 0.8523653 0.8584393 0.8943035 0.9101655 0.9272986 0.9596681 0.9690021 1.0317932 1.0541100 1.1176534 1.1433081 1.1530777 1.1746147 1.2263400 1.2747133 1.3092642 1.3475922 1.3832297 1.4030199 1.4183693 1.5227981 1.5348225 1.5437435 1.5660326 1.6761206 1.6927260 1.7097450 1.7420942 1.7683905 1.7976709 1.8340933 1.8534110 1.8725608 1.8966974 1.9302294 1.9375179 1.9639124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1560.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 573.874 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.561 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.32143 0.41667 167 MATRIX SIZE 956 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4830816 -3.4825341 -3.4805919 -3.4800488 -3.4730289 -3.4724959 -2.0988460 -2.0987055 -2.0980096 -2.0980071 -2.0979606 -2.0979319 -2.0978383 -2.0977982 -2.0965573 -2.0965234 -2.0847494 -2.0823433 -1.3138229 -1.2958604 -0.7707087 -0.7702985 -0.7636529 -0.7620927 -0.7599105 -0.7489590 -0.3660927 -0.3127117 0.0269133 0.0351797 0.0445813 0.0452478 0.0760104 0.0890550 0.1379970 0.1581423 0.2135470 0.2155210 0.2244167 0.2512624 0.2863929 0.3444910 0.3620970 0.3639746 0.3668875 0.3827702 0.5076103 0.5098606 0.5431766 0.5870248 0.7118344 0.7486860 0.7636235 0.8167486 0.8308877 0.8548789 0.8598953 0.8927112 0.9128305 0.9236021 0.9588981 0.9625130 1.0347070 1.0510104 1.1167158 1.1418817 1.1507865 1.1808845 1.2273884 1.2893183 1.3174476 1.3544240 1.3857233 1.4169323 1.4248083 1.4914256 1.5138753 1.5391137 1.5619797 1.6862649 1.6938195 1.7085190 1.7371699 1.7585976 1.7899290 1.8328466 1.8528082 1.8720594 1.8995808 1.9379245 1.9466679 1.9656970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 757.064 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.705 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.03571 0.32143 0.50000 168 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4830810 -3.4825333 -3.4805917 -3.4800493 -3.4730286 -3.4724954 -2.0988461 -2.0986996 -2.0979958 -2.0979949 -2.0979598 -2.0979275 -2.0978271 -2.0977842 -2.0965526 -2.0965222 -2.0847490 -2.0823432 -1.3138229 -1.2958601 -0.7706574 -0.7703379 -0.7636515 -0.7621073 -0.7599089 -0.7489532 -0.3660736 -0.3127275 0.0269088 0.0352638 0.0447327 0.0452317 0.0758594 0.0889841 0.1378871 0.1577462 0.2136761 0.2157369 0.2245265 0.2512965 0.2863873 0.3445243 0.3620935 0.3639613 0.3668878 0.3826796 0.5077044 0.5106822 0.5433555 0.5870588 0.7116639 0.7482637 0.7631623 0.8163292 0.8299066 0.8571794 0.8596733 0.8919150 0.9137636 0.9223225 0.9585972 0.9599346 1.0361588 1.0499672 1.1165542 1.1411801 1.1496287 1.1830795 1.2276941 1.2959121 1.3193480 1.3584937 1.3822241 1.4247629 1.4378425 1.4733240 1.5012493 1.5370316 1.5621488 1.6918844 1.6935438 1.7084128 1.7335708 1.7558066 1.7867089 1.8322763 1.8526816 1.8712069 1.9010660 1.9429906 1.9480386 1.9656862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 580.288 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.575 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.35714 0.00000 169 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4828716 -3.4822889 -3.4808408 -3.4802620 -3.4729800 -3.4725429 -2.0988107 -2.0986981 -2.0980585 -2.0980146 -2.0979491 -2.0979164 -2.0978358 -2.0977923 -2.0965494 -2.0965445 -2.0843523 -2.0823854 -1.3125846 -1.2979593 -0.7716212 -0.7698066 -0.7635332 -0.7616112 -0.7601442 -0.7504906 -0.3587214 -0.3139049 0.0296038 0.0370808 0.0450498 0.0473342 0.0729613 0.0859909 0.1349924 0.1553557 0.2148788 0.2177225 0.2261465 0.2463875 0.2933460 0.3411676 0.3562171 0.3577668 0.3635032 0.3798163 0.4986281 0.5144425 0.5368442 0.5801260 0.7177254 0.7541399 0.7653290 0.8131026 0.8304144 0.8635750 0.8702192 0.8899798 0.9024833 0.9540139 0.9622412 0.9778979 1.0454659 1.0831897 1.1040305 1.1383475 1.1714353 1.1881554 1.1925888 1.2097953 1.2794780 1.3495681 1.3567924 1.3958887 1.4533479 1.5456229 1.5612751 1.5970541 1.6181064 1.6665100 1.6844463 1.7279962 1.7555985 1.8065119 1.8160535 1.8163098 1.8233640 1.8554287 1.8732721 1.8862478 1.9497132 1.9516419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 701.110 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.068 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.35714 0.08333 170 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4828715 -3.4822888 -3.4808408 -3.4802616 -3.4729792 -3.4725425 -2.0988065 -2.0986936 -2.0980450 -2.0980143 -2.0979486 -2.0979163 -2.0978276 -2.0977849 -2.0965417 -2.0965275 -2.0843517 -2.0823855 -1.3125845 -1.2979593 -0.7715964 -0.7698155 -0.7635342 -0.7616221 -0.7601428 -0.7504903 -0.3586961 -0.3139237 0.0296184 0.0371784 0.0450668 0.0474135 0.0728333 0.0858667 0.1349266 0.1549963 0.2151744 0.2177313 0.2262509 0.2464204 0.2933396 0.3411979 0.3562180 0.3577582 0.3634781 0.3797161 0.4992260 0.5145570 0.5372588 0.5801531 0.7173778 0.7539747 0.7651654 0.8133199 0.8299689 0.8629056 0.8697067 0.8898448 0.9023725 0.9532898 0.9616506 0.9794779 1.0425959 1.0755399 1.1134991 1.1364324 1.1691509 1.1810877 1.2093520 1.2111741 1.2813753 1.3513636 1.3570843 1.3952911 1.4507912 1.5452338 1.5594500 1.5943773 1.6078908 1.6684298 1.6875531 1.7261531 1.7565063 1.8018901 1.8146211 1.8190874 1.8269392 1.8621002 1.8670803 1.8959046 1.9413911 1.9552865 1.9990044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4748.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 561.360 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.390 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.35714 0.16667 171 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4828718 -3.4822888 -3.4808410 -3.4802621 -3.4729790 -3.4725427 -2.0988067 -2.0986937 -2.0980400 -2.0980232 -2.0979503 -2.0979243 -2.0978319 -2.0977977 -2.0965375 -2.0965110 -2.0843513 -2.0823860 -1.3125846 -1.2979595 -0.7715316 -0.7698421 -0.7635410 -0.7616589 -0.7601415 -0.7504904 -0.3586283 -0.3139760 0.0296511 0.0374496 0.0451093 0.0476483 0.0724586 0.0855304 0.1347500 0.1540370 0.2158571 0.2178536 0.2265332 0.2465050 0.2933179 0.3412692 0.3562130 0.3577217 0.3634021 0.3794302 0.5009021 0.5148557 0.5383703 0.5802265 0.7163979 0.7535174 0.7646951 0.8138635 0.8286709 0.8613216 0.8680391 0.8891236 0.9031815 0.9511399 0.9601915 0.9820631 1.0364216 1.0662122 1.1195763 1.1397885 1.1665254 1.1798063 1.2139398 1.2329013 1.2872150 1.3574456 1.3580440 1.3944232 1.4430534 1.5421757 1.5542312 1.5834424 1.5882581 1.6738093 1.6927002 1.7229682 1.7568105 1.7961705 1.8123373 1.8207077 1.8363835 1.8512870 1.8876728 1.9094500 1.9283546 1.9556539 1.9821216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 767.226 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.831 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.03571 0.35714 0.25000 172 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4828716 -3.4822889 -3.4808410 -3.4802624 -3.4729793 -3.4725429 -2.0988153 -2.0986897 -2.0980324 -2.0980262 -2.0979472 -2.0979239 -2.0978279 -2.0978072 -2.0965540 -2.0965088 -2.0843502 -2.0823871 -1.3125846 -1.2979594 -0.7714388 -0.7698829 -0.7635520 -0.7617093 -0.7601385 -0.7504911 -0.3585356 -0.3140478 0.0296837 0.0378295 0.0451635 0.0480204 0.0718792 0.0850873 0.1345209 0.1527753 0.2163704 0.2183923 0.2269114 0.2466187 0.2932943 0.3413714 0.3562067 0.3576745 0.3633034 0.3790294 0.5033120 0.5152644 0.5398321 0.5803343 0.7149829 0.7528886 0.7640173 0.8145278 0.8266722 0.8594274 0.8659837 0.8880030 0.9053302 0.9481503 0.9583144 0.9816990 1.0323135 1.0596487 1.1154445 1.1485370 1.1703789 1.1788484 1.2177117 1.2559879 1.2971613 1.3594148 1.3696198 1.3958949 1.4305286 1.5342792 1.5421597 1.5536415 1.5843349 1.6817173 1.6972990 1.7209859 1.7535127 1.7927751 1.8088193 1.8242485 1.8390440 1.8453238 1.9082937 1.9152998 1.9236653 1.9552671 1.9813478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 565.701 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.962 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.03571 0.35714 0.33333 173 MATRIX SIZE 953 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4828716 -3.4822889 -3.4808411 -3.4802624 -3.4729794 -3.4725427 -2.0988250 -2.0986996 -2.0980352 -2.0980216 -2.0979516 -2.0979236 -2.0978286 -2.0978057 -2.0965514 -2.0965231 -2.0843494 -2.0823879 -1.3125847 -1.2979596 -0.7713399 -0.7699315 -0.7635622 -0.7617587 -0.7601376 -0.7504904 -0.3584426 -0.3141200 0.0297041 0.0382169 0.0452131 0.0484649 0.0712101 0.0846641 0.1343034 0.1515635 0.2164776 0.2192866 0.2272870 0.2467315 0.2932694 0.3414778 0.3561977 0.3576265 0.3632113 0.3786183 0.5058646 0.5156677 0.5412176 0.5804500 0.7134771 0.7522590 0.7633024 0.8150465 0.8242802 0.8582775 0.8646228 0.8864974 0.9077265 0.9453525 0.9565136 0.9775514 1.0323755 1.0550744 1.1127643 1.1511301 1.1761045 1.1797832 1.2206131 1.2768772 1.3087419 1.3617492 1.3874798 1.4023318 1.4160251 1.5144977 1.5253440 1.5270820 1.5858099 1.6903928 1.7025324 1.7203559 1.7468121 1.7915024 1.8060704 1.8227241 1.8321248 1.8494664 1.9004752 1.9264767 1.9328974 1.9625506 1.9989865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 910.143 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.012 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.03571 0.35714 0.41667 174 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4828716 -3.4822890 -3.4808404 -3.4802625 -3.4729785 -3.4725437 -2.0988259 -2.0987006 -2.0980280 -2.0980201 -2.0979514 -2.0979263 -2.0978275 -2.0977934 -2.0965472 -2.0965125 -2.0843490 -2.0823885 -1.3125850 -1.2979597 -0.7712604 -0.7699733 -0.7635698 -0.7617942 -0.7601365 -0.7504903 -0.3583743 -0.3141728 0.0297127 0.0385028 0.0452459 0.0488462 0.0706543 0.0843694 0.1341523 0.1507046 0.2164464 0.2200233 0.2275588 0.2468148 0.2932500 0.3415603 0.3561948 0.3575931 0.3631452 0.3783176 0.5078380 0.5159642 0.5421736 0.5805439 0.7123147 0.7517992 0.7627616 0.8153406 0.8221318 0.8589782 0.8635337 0.8846071 0.9095621 0.9436127 0.9553518 0.9728432 1.0342514 1.0518515 1.1129661 1.1512956 1.1726571 1.1873281 1.2219064 1.2944717 1.3164555 1.3648254 1.3942125 1.4109252 1.4222635 1.4833566 1.5005814 1.5189491 1.5888205 1.6970009 1.7084837 1.7217993 1.7380080 1.7919869 1.8049156 1.8141571 1.8329608 1.8473988 1.8959255 1.9327670 1.9397818 1.9723514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 577.357 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.575 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.35714 0.50000 175 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4828722 -3.4822888 -3.4808407 -3.4802619 -3.4729780 -3.4725443 -2.0988229 -2.0986995 -2.0980266 -2.0980235 -2.0979518 -2.0979190 -2.0978334 -2.0977978 -2.0965391 -2.0965103 -2.0843488 -2.0823891 -1.3125850 -1.2979593 -0.7712288 -0.7699906 -0.7635716 -0.7618061 -0.7601351 -0.7504917 -0.3583493 -0.3141921 0.0297141 0.0386080 0.0452570 0.0489994 0.0704344 0.0842652 0.1340977 0.1503959 0.2164242 0.2202980 0.2276601 0.2468417 0.2932468 0.3415941 0.3561910 0.3575812 0.3631230 0.3782031 0.5085855 0.5160695 0.5425091 0.5805772 0.7118757 0.7516289 0.7625586 0.8154528 0.8212155 0.8602100 0.8625747 0.8836237 0.9102722 0.9430720 0.9549917 0.9708346 1.0352969 1.0505035 1.1136372 1.1511378 1.1710555 1.1900368 1.2221592 1.3026106 1.3183940 1.3670444 1.3870876 1.4219176 1.4395212 1.4612368 1.4870454 1.5161356 1.5901890 1.6994197 1.7109538 1.7281197 1.7288162 1.7927750 1.8047926 1.8101790 1.8334276 1.8452463 1.8950338 1.9338419 1.9441063 1.9770559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 843.341 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.03571 0.39286 0.00000 176 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4826449 -3.4820344 -3.4810991 -3.4804913 -3.4729257 -3.4725940 -2.0987800 -2.0986925 -2.0980718 -2.0980245 -2.0979434 -2.0979051 -2.0978187 -2.0977861 -2.0965326 -2.0965323 -2.0839685 -2.0824726 -1.3111910 -1.3000730 -0.7718452 -0.7697407 -0.7634023 -0.7609600 -0.7604372 -0.7521545 -0.3510244 -0.3163182 0.0323216 0.0404740 0.0444470 0.0516876 0.0679615 0.0813735 0.1316536 0.1471183 0.2194920 0.2223400 0.2296445 0.2421754 0.3005378 0.3379770 0.3506644 0.3511993 0.3615975 0.3753955 0.4992904 0.5209821 0.5345539 0.5731252 0.7231782 0.7530441 0.7620403 0.8024549 0.8308726 0.8646587 0.8831258 0.8852401 0.9105390 0.9464604 0.9808489 0.9814206 1.0352188 1.0871930 1.1078875 1.1351186 1.1734177 1.1882482 1.1953828 1.2020390 1.3025947 1.3531820 1.3599791 1.4122827 1.4737911 1.5374750 1.5602159 1.6017988 1.6045594 1.6399016 1.7069048 1.7344941 1.7540170 1.7698158 1.7971095 1.8070281 1.8185502 1.8355787 1.8761345 1.9083180 1.9755735 1.9797958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1557.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 572.267 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.39286 0.08333 177 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4826446 -3.4820342 -3.4810997 -3.4804916 -3.4729256 -3.4725932 -2.0987807 -2.0986916 -2.0980675 -2.0980328 -2.0979462 -2.0979189 -2.0978247 -2.0977897 -2.0965235 -2.0965164 -2.0839685 -2.0824727 -1.3111910 -1.3000730 -0.7718227 -0.7697440 -0.7634056 -0.7609726 -0.7604368 -0.7521582 -0.3509975 -0.3163349 0.0323510 0.0405524 0.0444774 0.0517398 0.0678238 0.0812248 0.1316330 0.1468923 0.2194876 0.2225369 0.2297413 0.2422024 0.3005273 0.3380012 0.3506653 0.3511911 0.3615488 0.3752884 0.4998736 0.5211573 0.5349100 0.5731676 0.7227620 0.7531171 0.7620989 0.8027260 0.8300655 0.8643811 0.8814089 0.8853709 0.9096307 0.9462562 0.9795394 0.9839565 1.0340811 1.0801345 1.1145287 1.1326019 1.1697077 1.1892317 1.2026474 1.2094314 1.3032488 1.3527042 1.3624103 1.4108444 1.4711279 1.5350196 1.5572844 1.5908283 1.6044996 1.6457217 1.7089141 1.7337443 1.7546925 1.7701114 1.7931492 1.8054389 1.8237626 1.8447065 1.8733586 1.9127694 1.9711468 1.9737663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1534.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 765.450 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.698 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.03571 0.39286 0.16667 178 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4826449 -3.4820344 -3.4810995 -3.4804915 -3.4729257 -3.4725938 -2.0987768 -2.0986862 -2.0980600 -2.0980382 -2.0979461 -2.0979202 -2.0978251 -2.0977983 -2.0965308 -2.0965170 -2.0839678 -2.0824732 -1.3111911 -1.3000731 -0.7717606 -0.7697519 -0.7634189 -0.7610071 -0.7604359 -0.7521706 -0.3509242 -0.3163805 0.0324235 0.0407792 0.0445566 0.0518997 0.0674171 0.0808281 0.1315806 0.1462798 0.2194473 0.2230834 0.2300028 0.2422759 0.3005062 0.3380683 0.3506660 0.3511705 0.3614210 0.3749776 0.5014921 0.5216242 0.5358911 0.5732870 0.7216184 0.7532842 0.7622224 0.8034842 0.8278272 0.8637585 0.8767144 0.8852031 0.9084649 0.9456478 0.9772833 0.9877226 1.0318223 1.0701431 1.1143091 1.1381435 1.1674571 1.1933389 1.2063044 1.2327602 1.3054433 1.3539429 1.3682234 1.4075485 1.4631174 1.5278558 1.5478210 1.5678457 1.6055034 1.6550529 1.7130333 1.7332179 1.7516417 1.7730033 1.7903845 1.8038932 1.8331991 1.8582246 1.8754357 1.9214223 1.9583870 1.9618914 1.9976108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4748.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1553.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 564.139 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.390 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.39286 0.25000 179 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4826450 -3.4820344 -3.4810996 -3.4804921 -3.4729265 -3.4725941 -2.0987912 -2.0986876 -2.0980575 -2.0980368 -2.0979484 -2.0979199 -2.0978326 -2.0978077 -2.0965464 -2.0965149 -2.0839674 -2.0824738 -1.3111914 -1.3000735 -0.7716748 -0.7697649 -0.7634399 -0.7610548 -0.7604364 -0.7521869 -0.3508239 -0.3164435 0.0325049 0.0411202 0.0446618 0.0521689 0.0667743 0.0803053 0.1315222 0.1454546 0.2193632 0.2238458 0.2303523 0.2423732 0.3004782 0.3381604 0.3506644 0.3511384 0.3612486 0.3745499 0.5037731 0.5222294 0.5372484 0.5734528 0.7200596 0.7534683 0.7623166 0.8046047 0.8245966 0.8633245 0.8705223 0.8841351 0.9085523 0.9447737 0.9744908 0.9890508 1.0306485 1.0621180 1.1087991 1.1497908 1.1694851 1.1959164 1.2110017 1.2572070 1.3098150 1.3596130 1.3769921 1.4052100 1.4503050 1.5173999 1.5307673 1.5409347 1.6089460 1.6629867 1.7164158 1.7339345 1.7448998 1.7759911 1.7937481 1.8062286 1.8434982 1.8511242 1.8992819 1.9282552 1.9418492 1.9524881 1.9912125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4044.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1516.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 884.665 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.553 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.03571 0.39286 0.33333 180 MATRIX SIZE 947 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4826450 -3.4820347 -3.4810989 -3.4804921 -3.4729259 -3.4725936 -2.0987975 -2.0986934 -2.0980436 -2.0980309 -2.0979478 -2.0979235 -2.0978214 -2.0978076 -2.0965427 -2.0965101 -2.0839665 -2.0824745 -1.3111911 -1.3000733 -0.7715856 -0.7697828 -0.7634590 -0.7610991 -0.7604347 -0.7522013 -0.3507233 -0.3165066 0.0325691 0.0414960 0.0447642 0.0525178 0.0660104 0.0798100 0.1314806 0.1446410 0.2192586 0.2246162 0.2306988 0.2424717 0.3004522 0.3382600 0.3506693 0.3511093 0.3610869 0.3741257 0.5061465 0.5228073 0.5386183 0.5736231 0.7184941 0.7536265 0.7623171 0.8059111 0.8210276 0.8633722 0.8654115 0.8817659 0.9095540 0.9438643 0.9721917 0.9870050 1.0315093 1.0551728 1.1083718 1.1564856 1.1760223 1.1952150 1.2146972 1.2781422 1.3163520 1.3689174 1.3891355 1.4085170 1.4352386 1.5056121 1.5070472 1.5138350 1.6137816 1.6685319 1.7184103 1.7334204 1.7417588 1.7768584 1.8004739 1.8123282 1.8371873 1.8544802 1.9118574 1.9243796 1.9362302 1.9600974 1.9974530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 566.486 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.39286 0.41667 181 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4826451 -3.4820344 -3.4810987 -3.4804915 -3.4729252 -3.4725946 -2.0987919 -2.0986914 -2.0980399 -2.0980356 -2.0979474 -2.0979210 -2.0978110 -2.0977922 -2.0965334 -2.0965029 -2.0839661 -2.0824751 -1.3111914 -1.3000732 -0.7715175 -0.7697989 -0.7634732 -0.7611303 -0.7604330 -0.7522130 -0.3506494 -0.3165530 0.0326044 0.0417916 0.0448351 0.0528448 0.0653526 0.0794672 0.1314594 0.1440508 0.2191752 0.2251766 0.2309523 0.2425444 0.3004344 0.3383311 0.3506719 0.3510922 0.3609663 0.3738127 0.5079416 0.5232156 0.5396219 0.5737495 0.7173370 0.7537313 0.7622464 0.8071064 0.8180189 0.8611374 0.8656309 0.8785621 0.9106357 0.9431681 0.9711222 0.9838647 1.0339158 1.0487690 1.1118972 1.1585774 1.1819261 1.1940336 1.2159940 1.2921245 1.3232915 1.3756975 1.4040838 1.4151025 1.4306533 1.4779081 1.4876911 1.4986405 1.6178720 1.6713659 1.7208594 1.7297846 1.7427898 1.7796550 1.8053990 1.8191701 1.8232478 1.8644149 1.8970231 1.9234239 1.9433684 1.9781524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 779.891 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.03571 0.39286 0.50000 182 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4826449 -3.4820341 -3.4810984 -3.4804911 -3.4729247 -3.4725942 -2.0987768 -2.0986855 -2.0980367 -2.0980308 -2.0979440 -2.0979210 -2.0978031 -2.0977895 -2.0965295 -2.0964946 -2.0839658 -2.0824752 -1.3111914 -1.3000730 -0.7714907 -0.7698047 -0.7634773 -0.7611403 -0.7604324 -0.7522175 -0.3506222 -0.3165699 0.0326162 0.0419038 0.0448616 0.0529843 0.0650869 0.0793464 0.1314547 0.1438363 0.2191456 0.2253834 0.2310435 0.2425710 0.3004287 0.3383593 0.3506789 0.3510851 0.3609258 0.3736987 0.5086151 0.5233627 0.5399887 0.5737994 0.7169078 0.7537729 0.7622075 0.8076643 0.8167634 0.8600266 0.8667229 0.8767218 0.9110887 0.9429078 0.9709602 0.9823767 1.0358310 1.0454001 1.1140972 1.1588991 1.1831521 1.1945078 1.2160098 1.2969085 1.3267457 1.3780097 1.4048833 1.4221756 1.4507265 1.4507471 1.4732741 1.4955480 1.6194583 1.6721273 1.7238665 1.7262551 1.7434066 1.7824354 1.8071113 1.8157681 1.8229195 1.8706718 1.8874486 1.9223905 1.9471158 1.9873385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 569.735 Mflops Seclr4(Backtransform (CPU)) : 0.110 183.134 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.42857 0.00000 183 MATRIX SIZE 941 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4824036 -3.4817739 -3.4813639 -3.4807338 -3.4728712 -3.4726471 -2.0987357 -2.0986921 -2.0980775 -2.0980478 -2.0979264 -2.0979199 -2.0978157 -2.0977979 -2.0965284 -2.0965247 -2.0836128 -2.0826055 -1.3096449 -1.3021617 -0.7717781 -0.7699715 -0.7630211 -0.7608095 -0.7600389 -0.7539290 -0.3435051 -0.3198108 0.0350009 0.0433541 0.0442123 0.0562419 0.0628472 0.0763697 0.1299529 0.1403361 0.2225062 0.2280389 0.2321535 0.2384641 0.3079296 0.3341799 0.3454505 0.3459161 0.3610965 0.3710601 0.5020233 0.5217559 0.5366380 0.5658396 0.7304374 0.7512104 0.7608767 0.7901238 0.8330952 0.8586091 0.8887900 0.8933641 0.9183087 0.9390141 0.9859900 0.9977815 1.0288668 1.0924348 1.1060610 1.1179389 1.1694745 1.1934800 1.1974437 1.2010076 1.3236182 1.3556792 1.3721609 1.4326344 1.5008640 1.5214310 1.5523048 1.5852536 1.5955656 1.6384471 1.7125676 1.7326352 1.7445022 1.7456354 1.7919421 1.7982215 1.8167301 1.8184939 1.8801442 1.9188849 1.9956540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1538.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 692.153 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.019 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.42857 0.08333 184 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4824041 -3.4817736 -3.4813632 -3.4807340 -3.4728707 -3.4726468 -2.0987359 -2.0986944 -2.0980832 -2.0980453 -2.0979306 -2.0979150 -2.0978247 -2.0977922 -2.0965132 -2.0965109 -2.0836129 -2.0826056 -1.3096450 -1.3021619 -0.7717583 -0.7699671 -0.7630247 -0.7608110 -0.7600516 -0.7539358 -0.3434803 -0.3198204 0.0350446 0.0433745 0.0442696 0.0562478 0.0627243 0.0762255 0.1299600 0.1402148 0.2224815 0.2281826 0.2322325 0.2384951 0.3079238 0.3341987 0.3454478 0.3459245 0.3610363 0.3709545 0.5025633 0.5220929 0.5368267 0.5659023 0.7300709 0.7514469 0.7610479 0.7903212 0.8322644 0.8583208 0.8874561 0.8923905 0.9168010 0.9388841 0.9879888 0.9975569 1.0286078 1.0854114 1.1125330 1.1150197 1.1692621 1.1947688 1.1981336 1.2120868 1.3236556 1.3543998 1.3751540 1.4305005 1.4987466 1.5184734 1.5490883 1.5710963 1.6029289 1.6407978 1.7128001 1.7339199 1.7453847 1.7485111 1.7866973 1.7988511 1.8173860 1.8279132 1.8800583 1.9224799 1.9893675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 569.735 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.661 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.42857 0.16667 185 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4824041 -3.4817736 -3.4813632 -3.4807340 -3.4728708 -3.4726470 -2.0987361 -2.0986932 -2.0980830 -2.0980452 -2.0979307 -2.0979154 -2.0978241 -2.0977979 -2.0965186 -2.0965132 -2.0836127 -2.0826059 -1.3096450 -1.3021619 -0.7717040 -0.7699567 -0.7630389 -0.7608115 -0.7600864 -0.7539576 -0.3434130 -0.3198470 0.0351554 0.0434513 0.0444197 0.0562760 0.0623558 0.0758402 0.1299848 0.1398819 0.2224147 0.2285701 0.2324421 0.2385828 0.3079030 0.3342410 0.3454431 0.3459331 0.3608662 0.3706587 0.5040580 0.5230036 0.5373546 0.5660704 0.7291160 0.7520708 0.7614582 0.7908167 0.8299887 0.8575178 0.8829687 0.8901681 0.9143132 0.9384759 0.9911389 0.9973548 1.0281427 1.0750571 1.1057231 1.1271096 1.1699589 1.1979524 1.2047120 1.2318073 1.3249362 1.3535349 1.3821833 1.4249865 1.4922200 1.5101567 1.5388412 1.5494801 1.6082507 1.6465522 1.7108376 1.7368185 1.7481105 1.7564707 1.7788417 1.7994078 1.8262009 1.8421423 1.8827439 1.9300743 1.9752696 1.9961409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 612.379 Mflops Seclr4(Backtransform (CPU)) : 0.090 226.771 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.03571 0.42857 0.25000 186 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4824043 -3.4817736 -3.4813630 -3.4807342 -3.4728711 -3.4726474 -2.0987451 -2.0986910 -2.0980574 -2.0980519 -2.0979306 -2.0979230 -2.0978189 -2.0978143 -2.0965317 -2.0965042 -2.0836120 -2.0826063 -1.3096451 -1.3021621 -0.7716268 -0.7699440 -0.7630600 -0.7608119 -0.7601355 -0.7539875 -0.3433203 -0.3198840 0.0352919 0.0435999 0.0446227 0.0563550 0.0617628 0.0753335 0.1300285 0.1394250 0.2223218 0.2291001 0.2327197 0.2387024 0.3078761 0.3343006 0.3454355 0.3459424 0.3606397 0.3702505 0.5061412 0.5242142 0.5381165 0.5663002 0.7279369 0.7528993 0.7618760 0.7914019 0.8268381 0.8563571 0.8768538 0.8869175 0.9131552 0.9378236 0.9918739 0.9973327 1.0280306 1.0644949 1.1031474 1.1406264 1.1723041 1.2015742 1.2110403 1.2512767 1.3304802 1.3574453 1.3914273 1.4184108 1.4809072 1.4982350 1.5214465 1.5277616 1.6110264 1.6529601 1.7062598 1.7385887 1.7477383 1.7676176 1.7773672 1.8047797 1.8353861 1.8528581 1.8945495 1.9368961 1.9606846 1.9795041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 567.212 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.849 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.42857 0.33333 187 MATRIX SIZE 938 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4824043 -3.4817738 -3.4813630 -3.4807337 -3.4728704 -3.4726470 -2.0987437 -2.0986957 -2.0980434 -2.0980414 -2.0979298 -2.0979210 -2.0978148 -2.0978025 -2.0965115 -2.0964963 -2.0836112 -2.0826066 -1.3096451 -1.3021619 -0.7715483 -0.7699320 -0.7630800 -0.7608127 -0.7601801 -0.7540160 -0.3432274 -0.3199210 0.0354118 0.0437871 0.0448427 0.0565128 0.0610303 0.0748527 0.1300882 0.1389637 0.2222256 0.2296332 0.2329867 0.2388279 0.3078505 0.3343610 0.3454359 0.3459562 0.3604184 0.3698524 0.5082800 0.5253787 0.5389300 0.5665338 0.7268806 0.7537513 0.7621164 0.7918610 0.8236035 0.8548641 0.8722583 0.8828105 0.9132651 0.9371207 0.9914043 0.9958977 1.0289738 1.0537992 1.1078617 1.1521033 1.1761251 1.2040340 1.2130193 1.2645544 1.3421832 1.3686493 1.4014391 1.4145809 1.4649243 1.4865209 1.5000281 1.5066468 1.6120540 1.6582555 1.7021707 1.7381606 1.7448668 1.7725765 1.7874480 1.8154290 1.8424127 1.8544958 1.9120313 1.9376753 1.9528120 1.9688015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 935 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3892.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1602.746 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 544.934 Mflops Seclr4(Backtransform (CPU)) : 0.060 335.120 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.42857 0.41667 188 MATRIX SIZE 935 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4824041 -3.4817737 -3.4813622 -3.4807335 -3.4728699 -3.4726478 -2.0987443 -2.0986852 -2.0980420 -2.0980414 -2.0979278 -2.0979154 -2.0978073 -2.0977906 -2.0965144 -2.0964944 -2.0836108 -2.0826069 -1.3096450 -1.3021620 -0.7714896 -0.7699245 -0.7630954 -0.7608105 -0.7602148 -0.7540373 -0.3431592 -0.3199485 0.0354887 0.0439366 0.0450293 0.0567233 0.0603552 0.0745183 0.1301409 0.1386219 0.2221563 0.2300243 0.2331772 0.2389202 0.3078333 0.3344086 0.3454356 0.3459652 0.3602561 0.3695575 0.5098810 0.5261986 0.5395626 0.5667066 0.7261739 0.7543971 0.7621830 0.7920704 0.8211906 0.8532777 0.8708634 0.8786985 0.9137581 0.9365582 0.9910799 0.9937951 1.0317212 1.0442352 1.1152160 1.1588133 1.1803860 1.2052236 1.2113391 1.2706378 1.3558091 1.3836842 1.4084344 1.4189111 1.4494283 1.4751037 1.4794742 1.4891292 1.6117678 1.6617203 1.7004215 1.7353036 1.7439994 1.7748496 1.7994533 1.8257949 1.8383580 1.8619183 1.9094245 1.9428064 1.9488047 1.9745988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1566.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 897.830 Mflops Seclr4(Backtransform (CPU)) : 0.100 200.642 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.03571 0.42857 0.50000 189 MATRIX SIZE 934 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4824044 -3.4817734 -3.4813620 -3.4807333 -3.4728696 -3.4726476 -2.0987373 -2.0986834 -2.0980501 -2.0980394 -2.0979273 -2.0979154 -2.0978029 -2.0977884 -2.0965163 -2.0964883 -2.0836107 -2.0826073 -1.3096452 -1.3021618 -0.7714681 -0.7699225 -0.7631001 -0.7608103 -0.7602262 -0.7540460 -0.3431342 -0.3199586 0.0355146 0.0439926 0.0451056 0.0568384 0.0600601 0.0744002 0.1301623 0.1384963 0.2221312 0.2301687 0.2332446 0.2389553 0.3078266 0.3344243 0.3454357 0.3459701 0.3601979 0.3694489 0.5104771 0.5264920 0.5398002 0.5667703 0.7259266 0.7546395 0.7621852 0.7921139 0.8202985 0.8525547 0.8712686 0.8765075 0.9139866 0.9363490 0.9910557 0.9927924 1.0363262 1.0372131 1.1187906 1.1606482 1.1822707 1.2066057 1.2090947 1.2721898 1.3620393 1.3920539 1.4094538 1.4258827 1.4447587 1.4601112 1.4762088 1.4812539 1.6114292 1.6629400 1.7001430 1.7337918 1.7439209 1.7759209 1.8053260 1.8310033 1.8325109 1.8688385 1.9015932 1.9425683 1.9512033 1.9813527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1562.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 562.606 Mflops Seclr4(Backtransform (CPU)) : 0.100 200.931 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.46429 0.00000 190 MATRIX SIZE 945 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4821524 -3.4816294 -3.4815103 -3.4809872 -3.4728157 -3.4727026 -2.0987194 -2.0987061 -2.0980884 -2.0980699 -2.0979346 -2.0979262 -2.0978191 -2.0978082 -2.0965343 -2.0965315 -2.0832938 -2.0827869 -1.3079536 -1.3041906 -0.7714687 -0.7704394 -0.7624411 -0.7612738 -0.7588492 -0.7557112 -0.3364083 -0.3243862 0.0375354 0.0417955 0.0483525 0.0577721 0.0610221 0.0711830 0.1299894 0.1351978 0.2256393 0.2318201 0.2324891 0.2363877 0.3153673 0.3290860 0.3418036 0.3424934 0.3619644 0.3671774 0.5063133 0.5172470 0.5432123 0.5583460 0.7383894 0.7487485 0.7623570 0.7779114 0.8372156 0.8505150 0.8947093 0.8990762 0.9242474 0.9327824 0.9915803 1.0030310 1.0375529 1.0863328 1.0980987 1.1085635 1.1730960 1.1860594 1.2024476 1.2036694 1.3320940 1.3475454 1.4138782 1.4549427 1.4978430 1.5087038 1.5486822 1.5704231 1.5840320 1.6632747 1.6677980 1.7233538 1.7539734 1.7569895 1.7856586 1.7896601 1.8037870 1.8148332 1.8904384 1.9162466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1514.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 841.654 Mflops Seclr4(Backtransform (CPU)) : 0.090 221.370 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.03571 0.46429 0.08333 191 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4821522 -3.4816293 -3.4815104 -3.4809867 -3.4728146 -3.4727019 -2.0987191 -2.0987008 -2.0980877 -2.0980667 -2.0979315 -2.0979260 -2.0978166 -2.0978022 -2.0965139 -2.0965116 -2.0832935 -2.0827869 -1.3079535 -1.3041905 -0.7714516 -0.7704302 -0.7624438 -0.7612728 -0.7588606 -0.7557197 -0.3363893 -0.3243861 0.0375868 0.0418395 0.0483401 0.0576395 0.0610167 0.0710685 0.1300042 0.1351512 0.2256243 0.2318403 0.2326015 0.2364577 0.3153617 0.3290899 0.3418127 0.3425019 0.3618948 0.3670831 0.5068073 0.5176536 0.5433347 0.5584267 0.7381956 0.7489973 0.7625586 0.7780386 0.8364757 0.8500677 0.8933660 0.8975550 0.9227085 0.9324680 0.9935593 1.0036284 1.0370957 1.0815571 1.1000261 1.1085731 1.1736723 1.1871651 1.2047663 1.2121279 1.3322646 1.3475617 1.4150732 1.4523580 1.4950332 1.5086948 1.5446056 1.5569737 1.5901487 1.6620029 1.6709885 1.7261525 1.7548474 1.7606045 1.7835134 1.7942658 1.8017284 1.8164906 1.8926284 1.9198231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 937 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3427.737 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1552.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 571.290 Mflops Seclr4(Backtransform (CPU)) : 0.100 199.738 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.46429 0.16667 192 MATRIX SIZE 937 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4821524 -3.4816283 -3.4815096 -3.4809871 -3.4728143 -3.4727019 -2.0987202 -2.0987000 -2.0980697 -2.0980604 -2.0979293 -2.0979234 -2.0978112 -2.0978006 -2.0965139 -2.0965083 -2.0832934 -2.0827870 -1.3079534 -1.3041905 -0.7714052 -0.7704051 -0.7624530 -0.7612748 -0.7588968 -0.7557482 -0.3363380 -0.3243864 0.0377244 0.0419656 0.0483088 0.0572701 0.0609940 0.0707588 0.1300466 0.1350225 0.2255807 0.2319003 0.2328896 0.2366445 0.3153462 0.3291045 0.3418260 0.3425192 0.3616942 0.3668178 0.5081591 0.5187606 0.5436729 0.5586465 0.7377534 0.7496946 0.7630065 0.7782780 0.8344541 0.8488160 0.8891058 0.8937076 0.9200684 0.9317173 0.9974549 1.0050914 1.0351455 1.0713075 1.1004418 1.1153072 1.1756498 1.1902481 1.2133964 1.2274391 1.3343301 1.3488822 1.4183976 1.4454909 1.4875074 1.5085023 1.5310311 1.5356451 1.5934911 1.6607251 1.6762855 1.7328928 1.7546965 1.7715220 1.7774907 1.7951687 1.8121299 1.8210661 1.8987353 1.9277073 1.9986268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 726.133 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.447 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.03571 0.46429 0.25000 193 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4821524 -3.4816287 -3.4815096 -3.4809875 -3.4728152 -3.4727023 -2.0987230 -2.0987009 -2.0980693 -2.0980648 -2.0979340 -2.0979263 -2.0978192 -2.0978132 -2.0965276 -2.0965100 -2.0832933 -2.0827872 -1.3079536 -1.3041906 -0.7713417 -0.7703714 -0.7624687 -0.7612780 -0.7589479 -0.7557899 -0.3362677 -0.3243874 0.0379074 0.0421554 0.0482775 0.0567418 0.0609443 0.0703496 0.1301107 0.1348412 0.2255179 0.2319769 0.2332699 0.2369059 0.3153218 0.3291154 0.3418458 0.3425374 0.3614154 0.3664486 0.5100251 0.5202739 0.5441419 0.5589434 0.7373751 0.7507674 0.7633432 0.7783372 0.8316539 0.8469956 0.8831609 0.8886923 0.9185410 0.9309121 1.0005425 1.0064526 1.0315605 1.0592157 1.1046629 1.1269217 1.1788592 1.1943364 1.2210884 1.2413643 1.3423649 1.3547804 1.4232113 1.4366117 1.4773283 1.5058994 1.5076990 1.5168246 1.5915621 1.6580304 1.6823281 1.7396552 1.7529938 1.7680431 1.7854143 1.8035334 1.8191543 1.8383727 1.9071592 1.9357885 1.9830293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 937 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3427.737 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1552.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 577.303 Mflops Seclr4(Backtransform (CPU)) : 0.100 199.738 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.46429 0.33333 194 MATRIX SIZE 937 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4821523 -3.4816286 -3.4815099 -3.4809871 -3.4728147 -3.4727024 -2.0987230 -2.0987043 -2.0980551 -2.0980507 -2.0979310 -2.0979266 -2.0978112 -2.0978106 -2.0965052 -2.0964991 -2.0832926 -2.0827873 -1.3079536 -1.3041906 -0.7712748 -0.7703367 -0.7624828 -0.7612814 -0.7589963 -0.7558302 -0.3361968 -0.3243883 0.0380879 0.0423687 0.0482660 0.0561785 0.0608779 0.0699588 0.1301839 0.1346548 0.2254548 0.2320563 0.2336502 0.2371663 0.3152996 0.3291309 0.3418699 0.3425609 0.3611463 0.3660884 0.5119269 0.5217866 0.5446309 0.5592444 0.7372514 0.7520656 0.7633544 0.7780128 0.8288193 0.8449926 0.8781715 0.8836375 0.9181370 0.9302683 1.0021798 1.0066458 1.0285631 1.0478575 1.1138355 1.1391906 1.1825036 1.1980843 1.2230870 1.2486954 1.3591746 1.3678587 1.4278020 1.4295735 1.4661165 1.4798909 1.4935792 1.5072504 1.5861977 1.6541146 1.6880859 1.7434899 1.7498514 1.7635475 1.7949384 1.8198687 1.8266185 1.8556974 1.9177314 1.9417584 1.9676096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 935 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3892.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1542.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 605.482 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.072 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.03571 0.46429 0.41667 195 MATRIX SIZE 935 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4821523 -3.4816287 -3.4815099 -3.4809866 -3.4728141 -3.4727020 -2.0987291 -2.0986966 -2.0980520 -2.0980445 -2.0979297 -2.0979247 -2.0978056 -2.0977973 -2.0965039 -2.0964955 -2.0832920 -2.0827873 -1.3079536 -1.3041906 -0.7712256 -0.7703119 -0.7624936 -0.7612822 -0.7590316 -0.7558587 -0.3361448 -0.3243890 0.0382167 0.0425409 0.0482770 0.0557346 0.0608202 0.0696850 0.1302426 0.1345137 0.2254103 0.2321126 0.2339259 0.2373603 0.3152844 0.3291419 0.3418895 0.3425752 0.3609517 0.3658276 0.5133384 0.5228928 0.5449981 0.5594678 0.7373370 0.7532113 0.7631334 0.7774250 0.8267261 0.8433546 0.8756380 0.8796300 0.9181622 0.9298273 1.0022487 1.0064109 1.0282073 1.0389465 1.1234031 1.1485770 1.1853696 1.2005575 1.2207096 1.2503193 1.3798428 1.3869313 1.4257861 1.4313428 1.4519507 1.4614520 1.4697770 1.5057812 1.5805227 1.6508983 1.6920959 1.7443114 1.7477355 1.7619875 1.8033845 1.8283010 1.8396774 1.8647738 1.9298618 1.9448829 1.9544319 1.9972583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3904.885 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1576.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 569.462 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.46429 0.50000 196 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4821528 -3.4816282 -3.4815098 -3.4809863 -3.4728142 -3.4727026 -2.0987255 -2.0986893 -2.0980514 -2.0980491 -2.0979296 -2.0979252 -2.0978038 -2.0977894 -2.0965075 -2.0965061 -2.0832919 -2.0827871 -1.3079533 -1.3041908 -0.7712081 -0.7703035 -0.7624972 -0.7612822 -0.7590453 -0.7558698 -0.3361258 -0.3243894 0.0382632 0.0426065 0.0482859 0.0555638 0.0607971 0.0695875 0.1302648 0.1344608 0.2253934 0.2321325 0.2340286 0.2374296 0.3152784 0.3291466 0.3418960 0.3425816 0.3608802 0.3657292 0.5138597 0.5232950 0.5451347 0.5595498 0.7374081 0.7536875 0.7630032 0.7771153 0.8259577 0.8427067 0.8751962 0.8778601 0.9182135 0.9296708 1.0018609 1.0064627 1.0294543 1.0345781 1.1276260 1.1520680 1.1863961 1.2015152 1.2189095 1.2502114 1.3887179 1.4061411 1.4173328 1.4339299 1.4480728 1.4485696 1.4592723 1.5051305 1.5781038 1.6496947 1.6935157 1.7439996 1.7473997 1.7617158 1.8070046 1.8305917 1.8459555 1.8673011 1.9353063 1.9471447 1.9480233 1.9940802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 705.658 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.062 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.03571 0.50000 0.00000 197 MATRIX SIZE 950 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4818934 -3.4818934 -3.4812477 -3.4812477 -3.4727589 -3.4727589 -2.0987263 -2.0987263 -2.0980799 -2.0980799 -2.0979378 -2.0979378 -2.0978168 -2.0978168 -2.0965367 -2.0965367 -2.0830170 -2.0830170 -1.3061294 -1.3061294 -0.7709886 -0.7709886 -0.7618261 -0.7618261 -0.7573860 -0.7573860 -0.3299680 -0.3299680 0.0398300 0.0398300 0.0528961 0.0528961 0.0660214 0.0660214 0.1317461 0.1317461 0.2289133 0.2289133 0.2351820 0.2351820 0.3225853 0.3225853 0.3409348 0.3409348 0.3640611 0.3640611 0.5116237 0.5116237 0.5507343 0.5507343 0.7448572 0.7448572 0.7679454 0.7679454 0.8431229 0.8431229 0.8990877 0.8990877 0.9283805 0.9283805 0.9979062 0.9979062 1.0601560 1.0601560 1.1035776 1.1035776 1.1790762 1.1790762 1.2043351 1.2043351 1.3390547 1.3390547 1.4630074 1.4630074 1.4782076 1.4782076 1.5583141 1.5583141 1.6161846 1.6161846 1.6972817 1.6972817 1.7708520 1.7708520 1.7739599 1.7739599 1.8078148 1.8078148 1.9047275 1.9047275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 812.785 Mflops Seclr4(Backtransform (CPU)) : 0.100 200.506 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.03571 0.50000 0.08333 198 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4818934 -3.4818934 -3.4812470 -3.4812470 -3.4727584 -3.4727584 -2.0987177 -2.0987177 -2.0980829 -2.0980829 -2.0979315 -2.0979315 -2.0978118 -2.0978118 -2.0965185 -2.0965185 -2.0830170 -2.0830170 -1.3061293 -1.3061293 -0.7709746 -0.7709746 -0.7618269 -0.7618269 -0.7573973 -0.7573973 -0.3299578 -0.3299578 0.0398806 0.0398806 0.0528251 0.0528251 0.0659515 0.0659515 0.1317440 0.1317440 0.2289103 0.2289103 0.2352689 0.2352689 0.3225847 0.3225847 0.3409503 0.3409503 0.3639777 0.3639777 0.5120691 0.5120691 0.5508337 0.5508337 0.7449265 0.7449265 0.7680889 0.7680889 0.8425238 0.8425238 0.8975395 0.8975395 0.9274430 0.9274430 0.9993487 0.9993487 1.0588579 1.0588579 1.1032969 1.1032969 1.1799810 1.1799810 1.2095311 1.2095311 1.3393073 1.3393073 1.4629616 1.4629616 1.4760334 1.4760334 1.5516796 1.5516796 1.6168951 1.6168951 1.6997734 1.6997734 1.7704474 1.7704474 1.7799115 1.7799115 1.8052254 1.8052254 1.9080488 1.9080488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 700.886 Mflops Seclr4(Backtransform (CPU)) : 0.090 219.961 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.03571 0.50000 0.16667 199 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4818928 -3.4818928 -3.4812467 -3.4812467 -3.4727580 -3.4727580 -2.0987129 -2.0987129 -2.0980713 -2.0980713 -2.0979291 -2.0979291 -2.0978084 -2.0978084 -2.0965115 -2.0965115 -2.0830167 -2.0830167 -1.3061290 -1.3061290 -0.7709376 -0.7709376 -0.7618308 -0.7618308 -0.7574307 -0.7574307 -0.3299304 -0.3299304 0.0400230 0.0400230 0.0526237 0.0526237 0.0657620 0.0657620 0.1317385 0.1317385 0.2289019 0.2289019 0.2355045 0.2355045 0.3225771 0.3225771 0.3409708 0.3409708 0.3637464 0.3637464 0.5132913 0.5132913 0.5511023 0.5511023 0.7452035 0.7452035 0.7683447 0.7683447 0.8408556 0.8408556 0.8931983 0.8931983 0.9257038 0.9257038 1.0025352 1.0025352 1.0538428 1.0538428 1.1058357 1.1058357 1.1826531 1.1826531 1.2210074 1.2210074 1.3414735 1.3414735 1.4612856 1.4612856 1.4717021 1.4717021 1.5351410 1.5351410 1.6169121 1.6169121 1.7059448 1.7059448 1.7684266 1.7684266 1.7958439 1.7958439 1.8011824 1.8011824 1.9157484 1.9157484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 709.930 Mflops Seclr4(Backtransform (CPU)) : 0.100 197.965 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.03571 0.50000 0.25000 200 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4818925 -3.4818925 -3.4812466 -3.4812466 -3.4727584 -3.4727584 -2.0987119 -2.0987119 -2.0980684 -2.0980684 -2.0979263 -2.0979263 -2.0978060 -2.0978060 -2.0965268 -2.0965268 -2.0830168 -2.0830168 -1.3061292 -1.3061292 -0.7708877 -0.7708877 -0.7618385 -0.7618385 -0.7574792 -0.7574792 -0.3298930 -0.3298930 0.0402270 0.0402270 0.0523306 0.0523306 0.0655096 0.0655096 0.1317308 0.1317308 0.2288871 0.2288871 0.2358199 0.2358199 0.3225672 0.3225672 0.3409982 0.3409982 0.3634242 0.3634242 0.5149677 0.5149677 0.5514760 0.5514760 0.7458266 0.7458266 0.7683434 0.7683434 0.8385149 0.8385149 0.8874099 0.8874099 0.9244780 0.9244780 1.0056254 1.0056254 1.0456034 1.0456034 1.1139611 1.1139611 1.1864764 1.1864764 1.2310468 1.2310468 1.3492032 1.3492032 1.4546914 1.4546914 1.4699728 1.4699728 1.5138166 1.5138166 1.6139812 1.6139812 1.7131907 1.7131907 1.7637259 1.7637259 1.8015967 1.8015967 1.8177215 1.8177215 1.9242069 1.9242069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 692.153 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.03571 0.50000 0.33333 201 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4818931 -3.4818931 -3.4812469 -3.4812469 -3.4727585 -3.4727585 -2.0987204 -2.0987204 -2.0980642 -2.0980642 -2.0979311 -2.0979311 -2.0978118 -2.0978118 -2.0965051 -2.0965051 -2.0830168 -2.0830168 -1.3061294 -1.3061294 -0.7708366 -0.7708366 -0.7618473 -0.7618473 -0.7575271 -0.7575271 -0.3298556 -0.3298556 0.0404446 0.0404446 0.0520160 0.0520160 0.0652659 0.0652659 0.1317232 0.1317232 0.2288682 0.2288682 0.2361343 0.2361343 0.3225517 0.3225517 0.3410257 0.3410257 0.3631068 0.3631068 0.5166622 0.5166622 0.5518499 0.5518499 0.7468069 0.7468069 0.7678526 0.7678526 0.8360809 0.8360809 0.8821528 0.8821528 0.9238625 0.9238625 1.0077235 1.0077235 1.0373728 1.0373728 1.1252365 1.1252365 1.1902949 1.1902949 1.2348313 1.2348313 1.3651331 1.3651331 1.4461845 1.4461845 1.4683672 1.4683672 1.4920202 1.4920202 1.6086823 1.6086823 1.7192967 1.7192967 1.7587057 1.7587057 1.8065437 1.8065437 1.8404042 1.8404042 1.9315404 1.9315404 1.9966939 1.9966939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5466.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1744.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1012.378 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.03571 0.50000 0.41667 202 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4818929 -3.4818929 -3.4812465 -3.4812465 -3.4727580 -3.4727580 -2.0987171 -2.0987171 -2.0980487 -2.0980487 -2.0979288 -2.0979288 -2.0978022 -2.0978022 -2.0965011 -2.0965011 -2.0830162 -2.0830162 -1.3061294 -1.3061294 -0.7707972 -0.7707972 -0.7618524 -0.7618524 -0.7575608 -0.7575608 -0.3298277 -0.3298277 0.0406144 0.0406144 0.0517723 0.0517723 0.0650940 0.0650940 0.1317180 0.1317180 0.2288573 0.2288573 0.2363654 0.2363654 0.3225438 0.3225438 0.3410496 0.3410496 0.3628806 0.3628806 0.5179139 0.5179139 0.5521306 0.5521306 0.7478470 0.7478470 0.7670692 0.7670692 0.8342411 0.8342411 0.8787342 0.8787342 0.9235945 0.9235945 1.0087629 1.0087629 1.0317241 1.0317241 1.1353173 1.1353173 1.1928668 1.1928668 1.2338167 1.2338167 1.3863555 1.3863555 1.4395935 1.4395935 1.4573433 1.4573433 1.4798864 1.4798864 1.6036423 1.6036423 1.7231073 1.7231073 1.7555951 1.7555951 1.8121361 1.8121361 1.8580105 1.8580105 1.9380611 1.9380611 1.9810944 1.9810944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5466.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1744.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 903.610 Mflops Seclr4(Backtransform (CPU)) : 0.050 403.004 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.03571 0.50000 0.50000 203 MATRIX SIZE 936 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4818928 -3.4818928 -3.4812464 -3.4812464 -3.4727579 -3.4727579 -2.0987129 -2.0987129 -2.0980451 -2.0980451 -2.0979327 -2.0979327 -2.0977896 -2.0977896 -2.0965060 -2.0965060 -2.0830158 -2.0830158 -1.3061295 -1.3061295 -0.7707835 -0.7707835 -0.7618543 -0.7618543 -0.7575734 -0.7575734 -0.3298175 -0.3298175 0.0406790 0.0406790 0.0516797 0.0516797 0.0650326 0.0650326 0.1317158 0.1317158 0.2288538 0.2288538 0.2364490 0.2364490 0.3225414 0.3225414 0.3410582 0.3410582 0.3627986 0.3627986 0.5183711 0.5183711 0.5522339 0.5522339 0.7483215 0.7483215 0.7666605 0.7666605 0.8335539 0.8335539 0.8775787 0.8775787 0.9235110 0.9235110 1.0090345 1.0090345 1.0297637 1.0297637 1.1394900 1.1394900 1.1936746 1.1936746 1.2326916 1.2326916 1.3997853 1.3997853 1.4367603 1.4367603 1.4458073 1.4458073 1.4782211 1.4782211 1.6015881 1.6015881 1.7243588 1.7243588 1.7546287 1.7546287 1.8145418 1.8145418 1.8647568 1.8647568 1.9421168 1.9421168 1.9729164 1.9729164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4808.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1664.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 588.791 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.618 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.6 K= 0.07143 0.07143 0.00000 204 MATRIX SIZE 953 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4839277 -3.4836430 -3.4794547 -3.4791719 -3.4732518 -3.4722882 -2.0988962 -2.0987535 -2.0979283 -2.0979074 -2.0978356 -2.0978327 -2.0978227 -2.0977821 -2.0965379 -2.0965352 -2.0869167 -2.0825503 -1.3183146 -1.2856805 -0.7687739 -0.7661012 -0.7616446 -0.7614416 -0.7600211 -0.7471885 -0.4017109 -0.3156819 0.0161090 0.0197982 0.0223479 0.0403908 0.1003324 0.1093186 0.1428990 0.1788498 0.2008784 0.2091330 0.2558620 0.2633304 0.2750867 0.3562683 0.3913451 0.3929147 0.4047730 0.4102506 0.4514108 0.5254433 0.5941730 0.5990869 0.6952110 0.7140527 0.7368746 0.7498811 0.8596752 0.8725786 0.8823642 0.9090540 0.9137716 0.9213055 0.9743492 0.9754156 0.9794632 1.0195119 1.0742233 1.0779733 1.0918945 1.1929471 1.2076178 1.2697322 1.2989030 1.3109110 1.3745220 1.4228786 1.4459409 1.4576813 1.4612429 1.5286483 1.6090114 1.6103237 1.6600197 1.7167013 1.7400369 1.7494970 1.7876133 1.7990912 1.8237784 1.8613570 1.8787436 1.9780778 1.9820614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4778.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1102.674 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.047 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.07143 0.07143 0.08333 205 MATRIX SIZE 951 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839273 -3.4836429 -3.4794538 -3.4791722 -3.4732527 -3.4722878 -2.0989052 -2.0987511 -2.0979464 -2.0979130 -2.0978280 -2.0978194 -2.0978071 -2.0977783 -2.0965699 -2.0965408 -2.0869164 -2.0825507 -1.3183147 -1.2856810 -0.7687932 -0.7661062 -0.7617383 -0.7613774 -0.7600218 -0.7471311 -0.4017628 -0.3155902 0.0159028 0.0195398 0.0223455 0.0403822 0.1004751 0.1093336 0.1436250 0.1782599 0.2010671 0.2090827 0.2558657 0.2634043 0.2750905 0.3563497 0.3913417 0.3932664 0.4047750 0.4103265 0.4514225 0.5240441 0.5935641 0.6001745 0.6958955 0.7154866 0.7377839 0.7492507 0.8563873 0.8690833 0.8841805 0.9093279 0.9147960 0.9214266 0.9742998 0.9756343 0.9805848 1.0178268 1.0749798 1.0772214 1.0899546 1.1891736 1.2156517 1.2701464 1.2895885 1.3247625 1.3751303 1.4245943 1.4475657 1.4535270 1.4661747 1.5255395 1.6048371 1.6109828 1.6543645 1.7100293 1.7460373 1.7470220 1.7893368 1.8004376 1.8228411 1.8488763 1.8908643 1.9631177 1.9806748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1532.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 582.482 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.920 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.07143 0.16667 206 MATRIX SIZE 956 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839282 -3.4836431 -3.4794538 -3.4791723 -3.4732514 -3.4722893 -2.0989061 -2.0987526 -2.0979502 -2.0979185 -2.0978435 -2.0978378 -2.0978083 -2.0977989 -2.0965822 -2.0965382 -2.0869153 -2.0825520 -1.3183146 -1.2856809 -0.7688504 -0.7661066 -0.7619002 -0.7612896 -0.7600236 -0.7469848 -0.4019053 -0.3153411 0.0152056 0.0189884 0.0223376 0.0403569 0.1008408 0.1093727 0.1457227 0.1765655 0.2015437 0.2089405 0.2558687 0.2635996 0.2750864 0.3565601 0.3913384 0.3942673 0.4047765 0.4105280 0.4514430 0.5204646 0.5919216 0.6028012 0.6977968 0.7195391 0.7405920 0.7474917 0.8478234 0.8623311 0.8855500 0.9104258 0.9175699 0.9214470 0.9742309 0.9763762 0.9837473 1.0137277 1.0751074 1.0767006 1.0844007 1.1828577 1.2347699 1.2712140 1.2805386 1.3440273 1.3787886 1.4290921 1.4500323 1.4528733 1.4715930 1.5164765 1.5887971 1.6128977 1.6443851 1.7005694 1.7394828 1.7540876 1.7940516 1.8017620 1.8190423 1.8366430 1.8893326 1.9422235 1.9885669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1584.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 591.669 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.792 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.07143 0.25000 207 MATRIX SIZE 961 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839279 -3.4836431 -3.4794541 -3.4791722 -3.4732517 -3.4722909 -2.0989078 -2.0987554 -2.0979571 -2.0979238 -2.0978625 -2.0978548 -2.0978129 -2.0977875 -2.0966153 -2.0965478 -2.0869137 -2.0825538 -1.3183146 -1.2856808 -0.7689307 -0.7661061 -0.7620648 -0.7612260 -0.7600241 -0.7467902 -0.4020983 -0.3150010 0.0140012 0.0185337 0.0223272 0.0403225 0.1012978 0.1094264 0.1489286 0.1739531 0.2021514 0.2087502 0.2558708 0.2638665 0.2750772 0.3568519 0.3913332 0.3956547 0.4047792 0.4107941 0.4514806 0.5160327 0.5897404 0.6057511 0.7004617 0.7253213 0.7449899 0.7454694 0.8366744 0.8546291 0.8841080 0.9123158 0.9210413 0.9212729 0.9743481 0.9775813 0.9888513 1.0090830 1.0718246 1.0764059 1.0785745 1.1764144 1.2621462 1.2725947 1.2749080 1.3560311 1.3907078 1.4346835 1.4493902 1.4630512 1.4744862 1.5022812 1.5616116 1.6155612 1.6330586 1.6980637 1.7355649 1.7519146 1.7971597 1.8009538 1.8102780 1.8298647 1.8649066 1.9416115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 967 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 967 128 allocate hpanel 0.9 MB dimensions 967 128 allocate spanelus 0.9 MB dimensions 967 128 allocate slen 0.9 MB dimensions 967 128 allocate x2 0.9 MB dimensions 967 128 allocate legendre 12.3 MB dimensions 967 13 128 allocate al,bl (row) 0.3 MB dimensions 967 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 967 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4305.862 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1586.370 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 648.194 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.395 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.07143 0.07143 0.33333 208 MATRIX SIZE 967 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839287 -3.4836445 -3.4794544 -3.4791721 -3.4732519 -3.4722928 -2.0989160 -2.0987547 -2.0979590 -2.0979264 -2.0978890 -2.0978650 -2.0978287 -2.0977898 -2.0966257 -2.0965680 -2.0869123 -2.0825553 -1.3183144 -1.2856815 -0.7690124 -0.7661059 -0.7622035 -0.7611843 -0.7600252 -0.7465977 -0.4022903 -0.3146614 0.0126424 0.0182818 0.0223152 0.0402873 0.1017134 0.1094803 0.1528757 0.1706297 0.2027097 0.2085558 0.2558744 0.2641327 0.2750629 0.3571516 0.3913280 0.3970837 0.4047835 0.4110528 0.4515154 0.5119975 0.5876246 0.6081000 0.7032646 0.7312352 0.7423152 0.7522161 0.8259015 0.8466128 0.8806601 0.9141731 0.9206258 0.9248401 0.9747580 0.9789384 0.9954283 1.0051935 1.0648545 1.0706230 1.0802128 1.1708260 1.2712448 1.2738778 1.2960628 1.3596420 1.4054035 1.4401119 1.4518261 1.4721862 1.4737727 1.4915504 1.5325469 1.6163047 1.6183134 1.7058801 1.7373933 1.7431190 1.7875583 1.7955886 1.7995503 1.8258471 1.8494118 1.9458473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 963 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 963 128 allocate hpanel 0.9 MB dimensions 963 128 allocate spanelus 0.9 MB dimensions 963 128 allocate slen 0.9 MB dimensions 963 128 allocate x2 0.9 MB dimensions 963 128 allocate legendre 12.2 MB dimensions 963 13 128 allocate al,bl (row) 0.3 MB dimensions 963 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 963 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4252.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1513.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 586.572 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.658 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.07143 0.41667 209 MATRIX SIZE 963 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839281 -3.4836432 -3.4794538 -3.4791717 -3.4732518 -3.4722926 -2.0988984 -2.0987383 -2.0979557 -2.0979227 -2.0978879 -2.0978652 -2.0978136 -2.0977901 -2.0966236 -2.0965819 -2.0869109 -2.0825561 -1.3183142 -1.2856809 -0.7690700 -0.7661045 -0.7622922 -0.7611595 -0.7600235 -0.7464566 -0.4024298 -0.3144125 0.0116095 0.0181674 0.0223091 0.0402642 0.1019964 0.1095204 0.1570961 0.1668913 0.2030985 0.2084266 0.2558781 0.2643260 0.2750564 0.3573810 0.3913293 0.3981574 0.4047882 0.4112378 0.4515498 0.5092469 0.5861193 0.6095091 0.7054702 0.7356203 0.7402021 0.7589971 0.8180981 0.8395509 0.8773879 0.9153734 0.9204764 0.9273533 0.9752860 0.9800175 1.0019989 1.0027280 1.0562471 1.0681965 1.0813768 1.1670166 1.2694994 1.2747551 1.3320688 1.3610634 1.4038336 1.4465512 1.4568374 1.4623709 1.4696556 1.5081048 1.5095918 1.5962808 1.6204387 1.7195063 1.7352404 1.7454182 1.7682709 1.7790305 1.7975687 1.8190184 1.8500368 1.9502544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 966 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 966 128 allocate hpanel 0.9 MB dimensions 966 128 allocate spanelus 0.9 MB dimensions 966 128 allocate slen 0.9 MB dimensions 966 128 allocate x2 0.9 MB dimensions 966 128 allocate legendre 12.3 MB dimensions 966 13 128 allocate al,bl (row) 0.3 MB dimensions 966 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 966 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4292.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1554.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 883.754 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.873 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.07143 0.50000 210 MATRIX SIZE 966 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4839279 -3.4836431 -3.4794543 -3.4791721 -3.4732521 -3.4722919 -2.0989055 -2.0987445 -2.0979831 -2.0979336 -2.0978981 -2.0978794 -2.0978028 -2.0977870 -2.0966194 -2.0966145 -2.0869105 -2.0825565 -1.3183142 -1.2856810 -0.7690914 -0.7661046 -0.7623225 -0.7611544 -0.7600258 -0.7464063 -0.4024809 -0.3143217 0.0112273 0.0181349 0.0223070 0.0402569 0.1020947 0.1095346 0.1600023 0.1641619 0.2032374 0.2083805 0.2558745 0.2643933 0.2750526 0.3574634 0.3913222 0.3985551 0.4047858 0.4113036 0.4515576 0.5082749 0.5855731 0.6099652 0.7063166 0.7372504 0.7393803 0.7620326 0.8152461 0.8364627 0.8760692 0.9157515 0.9204642 0.9282481 0.9755172 0.9804270 1.0018745 1.0050837 1.0523411 1.0673733 1.0817962 1.1656564 1.2689448 1.2750563 1.3531357 1.3669910 1.3867793 1.4493999 1.4610663 1.4624565 1.4642656 1.4995045 1.5204573 1.5845935 1.6211906 1.7245724 1.7398770 1.7529219 1.7543885 1.7668982 1.7968305 1.8158178 1.8519948 1.9520464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3595.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1627.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 578.091 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.184 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.10714 0.00000 211 MATRIX SIZE 952 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839266 -3.4835043 -3.4795953 -3.4791772 -3.4732357 -3.4723024 -2.0989158 -2.0987450 -2.0979401 -2.0979384 -2.0978360 -2.0978325 -2.0978251 -2.0977822 -2.0965527 -2.0965383 -2.0867333 -2.0825090 -1.3180444 -1.2864805 -0.7695297 -0.7657138 -0.7627167 -0.7613242 -0.7602776 -0.7465739 -0.3990687 -0.3149393 0.0162531 0.0209535 0.0246286 0.0411028 0.0966195 0.1091313 0.1460861 0.1804516 0.1979081 0.2099602 0.2554510 0.2579481 0.2734916 0.3562631 0.3892562 0.3929044 0.3986797 0.4038325 0.4558101 0.5281838 0.5756132 0.5966934 0.7038362 0.7248633 0.7453161 0.7681244 0.8563281 0.8604328 0.8781112 0.9002726 0.9030674 0.9281911 0.9772715 0.9783088 0.9829572 1.0322673 1.0757617 1.0883399 1.0928665 1.1756570 1.2218527 1.2675703 1.2976465 1.2999842 1.3657613 1.4308975 1.4492268 1.4515089 1.4704859 1.5485084 1.6076019 1.6334367 1.6782580 1.6987409 1.7430769 1.7566781 1.7886522 1.7988776 1.8207933 1.8682560 1.8785329 1.9518986 1.9743544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4186.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1598.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 915.852 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.791 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.07143 0.10714 0.08333 212 MATRIX SIZE 958 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839272 -3.4835045 -3.4795953 -3.4791772 -3.4732371 -3.4723031 -2.0989091 -2.0987467 -2.0979432 -2.0979414 -2.0978555 -2.0978414 -2.0978325 -2.0977957 -2.0965779 -2.0965462 -2.0867332 -2.0825095 -1.3180446 -1.2864805 -0.7695548 -0.7657134 -0.7627023 -0.7613597 -0.7602767 -0.7465299 -0.3991132 -0.3148619 0.0161383 0.0206801 0.0246172 0.0410932 0.0967668 0.1091485 0.1466614 0.1797337 0.1982790 0.2099065 0.2555274 0.2579498 0.2734780 0.3563240 0.3892575 0.3932146 0.3986823 0.4039150 0.4558183 0.5268373 0.5756967 0.5972624 0.7046980 0.7260709 0.7462758 0.7674344 0.8527797 0.8582880 0.8781291 0.9010813 0.9041036 0.9284878 0.9753601 0.9796939 0.9838226 1.0309976 1.0769743 1.0872228 1.0915959 1.1739039 1.2272185 1.2674973 1.2870372 1.3145969 1.3680785 1.4322011 1.4470907 1.4540392 1.4727212 1.5448068 1.6081752 1.6288669 1.6721124 1.6948524 1.7450180 1.7517459 1.7906320 1.8008294 1.8201029 1.8555953 1.8945204 1.9522634 1.9634313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1523.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 581.742 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.051 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.10714 0.16667 213 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839268 -3.4835044 -3.4795948 -3.4791768 -3.4732355 -3.4723034 -2.0988986 -2.0987434 -2.0979428 -2.0979310 -2.0978596 -2.0978279 -2.0978257 -2.0977896 -2.0965826 -2.0965310 -2.0867319 -2.0825104 -1.3180444 -1.2864802 -0.7696215 -0.7657120 -0.7626562 -0.7614468 -0.7602724 -0.7464057 -0.3992340 -0.3146499 0.0157558 0.0200166 0.0245942 0.0410686 0.0971544 0.1091955 0.1483296 0.1777803 0.1992100 0.2097683 0.2557366 0.2579559 0.2734413 0.3565048 0.3892586 0.3941001 0.3987027 0.4041552 0.4558614 0.5234841 0.5754676 0.5989355 0.7071554 0.7293775 0.7492376 0.7655490 0.8449111 0.8515805 0.8774556 0.9026967 0.9072386 0.9290341 0.9733775 0.9793220 0.9874741 1.0281527 1.0797804 1.0834497 1.0887682 1.1693131 1.2428578 1.2670377 1.2800831 1.3306157 1.3765004 1.4351069 1.4466571 1.4583426 1.4773566 1.5341453 1.6078012 1.6127338 1.6622946 1.6872640 1.7405736 1.7481452 1.7900827 1.8073539 1.8169116 1.8465274 1.8983424 1.9428292 1.9680359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7281.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1588.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 995.696 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.019 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07143 0.10714 0.25000 214 MATRIX SIZE 956 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839272 -3.4835044 -3.4795945 -3.4791765 -3.4732354 -3.4723055 -2.0988926 -2.0987392 -2.0979416 -2.0979115 -2.0978643 -2.0978439 -2.0978270 -2.0977913 -2.0966071 -2.0965372 -2.0867303 -2.0825120 -1.3180445 -1.2864803 -0.7697143 -0.7657103 -0.7625859 -0.7615757 -0.7602682 -0.7462449 -0.3993985 -0.3143612 0.0150435 0.0193239 0.0245713 0.0410330 0.0976495 0.1092581 0.1508907 0.1749826 0.2003127 0.2095816 0.2560182 0.2579654 0.2733863 0.3567469 0.3892548 0.3953195 0.3987241 0.4044703 0.4559145 0.5194869 0.5744586 0.6012405 0.7108234 0.7337703 0.7542444 0.7631104 0.8352417 0.8423993 0.8752851 0.9042586 0.9112629 0.9293239 0.9717996 0.9782666 0.9927684 1.0254096 1.0766528 1.0815827 1.0874388 1.1631686 1.2639005 1.2689775 1.2772158 1.3417441 1.3923335 1.4375050 1.4504876 1.4658505 1.4810422 1.5178821 1.5811567 1.6127787 1.6454320 1.6890611 1.7342472 1.7438191 1.7865034 1.8068123 1.8119725 1.8431274 1.8798974 1.9462043 1.9816157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5935.181 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1712.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 835.941 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.539 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.10714 0.33333 215 MATRIX SIZE 962 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839276 -3.4835048 -3.4795951 -3.4791764 -3.4732355 -3.4723064 -2.0989011 -2.0987451 -2.0979454 -2.0979259 -2.0978802 -2.0978637 -2.0978278 -2.0977902 -2.0966094 -2.0965453 -2.0867290 -2.0825135 -1.3180443 -1.2864807 -0.7698088 -0.7657113 -0.7624977 -0.7617203 -0.7602656 -0.7460837 -0.3995620 -0.3140729 0.0141311 0.0188612 0.0245539 0.0409982 0.0981088 0.1093200 0.1540345 0.1717250 0.2012902 0.2093949 0.2562977 0.2579702 0.2733260 0.3570008 0.3892464 0.3965642 0.3987442 0.4047665 0.4559647 0.5159882 0.5730281 0.6033695 0.7150061 0.7376372 0.7588028 0.7632945 0.8257767 0.8328559 0.8720076 0.9055866 0.9143416 0.9294909 0.9707115 0.9776849 0.9985174 1.0239359 1.0682228 1.0795698 1.0903228 1.1568466 1.2634784 1.2758715 1.2984879 1.3484880 1.4087127 1.4402913 1.4551851 1.4763547 1.4797741 1.5042278 1.5523984 1.6116863 1.6240632 1.6980191 1.7296721 1.7429491 1.7820755 1.7894830 1.8057963 1.8403538 1.8698674 1.9491594 1.9987794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 966 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 966 128 allocate hpanel 0.9 MB dimensions 966 128 allocate spanelus 0.9 MB dimensions 966 128 allocate slen 0.9 MB dimensions 966 128 allocate x2 0.9 MB dimensions 966 128 allocate legendre 12.3 MB dimensions 966 13 128 allocate al,bl (row) 0.3 MB dimensions 966 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 966 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5007.937 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1638.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 780.458 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.873 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.10714 0.41667 216 MATRIX SIZE 966 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839274 -3.4835051 -3.4795952 -3.4791763 -3.4732357 -3.4723070 -2.0988958 -2.0987392 -2.0979533 -2.0979371 -2.0979141 -2.0978718 -2.0978325 -2.0977883 -2.0966159 -2.0965806 -2.0867278 -2.0825145 -1.3180442 -1.2864805 -0.7698777 -0.7657106 -0.7624082 -0.7618490 -0.7602637 -0.7459685 -0.3996813 -0.3138619 0.0133742 0.0186327 0.0245445 0.0409741 0.0984263 0.1093653 0.1572296 0.1685051 0.2019478 0.2092606 0.2564984 0.2579725 0.2732794 0.3571854 0.3892448 0.3974994 0.3987552 0.4049655 0.4560035 0.5136748 0.5718398 0.6047665 0.7186226 0.7395711 0.7584531 0.7697489 0.8191721 0.8242272 0.8689778 0.9065607 0.9156629 0.9299233 0.9700793 0.9776891 1.0031300 1.0241653 1.0604800 1.0772884 1.0936336 1.1518930 1.2622756 1.2757822 1.3266279 1.3573212 1.4099464 1.4464848 1.4579557 1.4664820 1.4799254 1.5185315 1.5311590 1.5880785 1.6203713 1.7046224 1.7303494 1.7524540 1.7671074 1.7806692 1.7901094 1.8361244 1.8707829 1.9512299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4976.896 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1599.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 702.621 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.324 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.1, HORB = 0.0, DIAG = 2.4 K= 0.07143 0.10714 0.50000 217 MATRIX SIZE 964 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839277 -3.4835044 -3.4795950 -3.4791763 -3.4732358 -3.4723064 -2.0988977 -2.0987420 -2.0979545 -2.0979378 -2.0979073 -2.0978719 -2.0978163 -2.0977848 -2.0966131 -2.0966061 -2.0867274 -2.0825148 -1.3180442 -1.2864806 -0.7699015 -0.7657107 -0.7623647 -0.7619068 -0.7602630 -0.7459249 -0.3997247 -0.3137848 0.0130839 0.0185660 0.0245415 0.0409659 0.0985396 0.1093818 0.1589641 0.1667686 0.2021771 0.2092202 0.2565728 0.2579748 0.2732627 0.3572532 0.3892437 0.3978487 0.3987585 0.4050361 0.4560213 0.5128731 0.5713896 0.6052396 0.7201384 0.7398993 0.7583375 0.7730950 0.8175841 0.8195954 0.8677595 0.9069462 0.9158950 0.9302168 0.9698647 0.9777972 1.0048603 1.0248596 1.0570444 1.0763974 1.0950175 1.1499665 1.2618449 1.2757830 1.3363899 1.3721581 1.3966742 1.4545820 1.4553444 1.4602909 1.4803914 1.5226378 1.5383944 1.5663732 1.6207977 1.7053363 1.7388943 1.7520416 1.7648199 1.7755804 1.7798432 1.8341894 1.8723171 1.9520408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 742.316 Mflops Seclr4(Backtransform (CPU)) : 0.110 186.653 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.14286 0.00000 218 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838964 -3.4833415 -3.4797616 -3.4792117 -3.4732133 -3.4723225 -2.0989120 -2.0987411 -2.0979469 -2.0979466 -2.0978535 -2.0978375 -2.0978191 -2.0977821 -2.0965499 -2.0965378 -2.0864862 -2.0824575 -1.3176599 -1.2875697 -0.7702272 -0.7652887 -0.7643459 -0.7610849 -0.7603705 -0.7460981 -0.3954242 -0.3140204 0.0166989 0.0225392 0.0274799 0.0420070 0.0927231 0.1081251 0.1492911 0.1823666 0.1950344 0.2107092 0.2456553 0.2608851 0.2710394 0.3557345 0.3863560 0.3915912 0.3927137 0.3969285 0.4616967 0.5310887 0.5562841 0.5953582 0.7107788 0.7332926 0.7583039 0.7894109 0.8393250 0.8613188 0.8727707 0.8898831 0.8954516 0.9390486 0.9720017 0.9788951 0.9921426 1.0476508 1.0778991 1.0929721 1.1019866 1.1604602 1.2353199 1.2598434 1.2873026 1.3007898 1.3637362 1.4255968 1.4319554 1.4656141 1.4907669 1.5772007 1.6052858 1.6583918 1.6841008 1.6953876 1.7497304 1.7664427 1.7777041 1.7976688 1.8171798 1.8737412 1.8814018 1.9236179 1.9731496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1578.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 575.954 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.051 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.14286 0.08333 219 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838965 -3.4833416 -3.4797609 -3.4792116 -3.4732139 -3.4723229 -2.0988992 -2.0987361 -2.0979503 -2.0979478 -2.0978633 -2.0978461 -2.0978257 -2.0977903 -2.0965666 -2.0965443 -2.0864859 -2.0824578 -1.3176598 -1.2875696 -0.7702549 -0.7652879 -0.7643203 -0.7611180 -0.7603681 -0.7460628 -0.3954586 -0.3139604 0.0166336 0.0223209 0.0274566 0.0419974 0.0928552 0.1081493 0.1496694 0.1814290 0.1957240 0.2106565 0.2457345 0.2608859 0.2710242 0.3557809 0.3863629 0.3916094 0.3929753 0.3970039 0.4617178 0.5297473 0.5568239 0.5957466 0.7116330 0.7342368 0.7593532 0.7889258 0.8367129 0.8589151 0.8716751 0.8900586 0.8975401 0.9393533 0.9704956 0.9803670 0.9914254 1.0467743 1.0790405 1.0918766 1.1016197 1.1594136 1.2392505 1.2595573 1.2839624 1.3082060 1.3667395 1.4239848 1.4349736 1.4668088 1.4923394 1.5729080 1.6054883 1.6522924 1.6807718 1.6910814 1.7472227 1.7599414 1.7763741 1.8027935 1.8190279 1.8626788 1.8981122 1.9274530 1.9626077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4869.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1511.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 828.811 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.414 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.14286 0.16667 220 MATRIX SIZE 957 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838968 -3.4833419 -3.4797609 -3.4792117 -3.4732133 -3.4723238 -2.0989004 -2.0987419 -2.0979555 -2.0979433 -2.0978834 -2.0978549 -2.0978292 -2.0977864 -2.0965799 -2.0965321 -2.0864851 -2.0824590 -1.3176598 -1.2875698 -0.7703316 -0.7652881 -0.7642520 -0.7612067 -0.7603606 -0.7459652 -0.3955522 -0.3137965 0.0164248 0.0217528 0.0274041 0.0419716 0.0932029 0.1082134 0.1507644 0.1791224 0.1972923 0.2105197 0.2459478 0.2608896 0.2709808 0.3559201 0.3863577 0.3916711 0.3936815 0.3972227 0.4617802 0.5266510 0.5576380 0.5968773 0.7141571 0.7367112 0.7624980 0.7876077 0.8301869 0.8520869 0.8690026 0.8907702 0.9022651 0.9400574 0.9678579 0.9811458 0.9914176 1.0450023 1.0802059 1.0902770 1.1003738 1.1565127 1.2509361 1.2592585 1.2799413 1.3218454 1.3764166 1.4222014 1.4414483 1.4698826 1.4965411 1.5598305 1.6063069 1.6316878 1.6733312 1.6839617 1.7381746 1.7521944 1.7719133 1.8066564 1.8250027 1.8549372 1.9100932 1.9321575 1.9582357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4930.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1584.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 591.669 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.001 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.14286 0.25000 221 MATRIX SIZE 961 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838971 -3.4833418 -3.4797612 -3.4792117 -3.4732132 -3.4723257 -2.0989015 -2.0987430 -2.0979624 -2.0979424 -2.0978910 -2.0978568 -2.0978495 -2.0977927 -2.0966101 -2.0965468 -2.0864836 -2.0824607 -1.3176600 -1.2875697 -0.7704351 -0.7652884 -0.7641543 -0.7613274 -0.7603539 -0.7458369 -0.3956794 -0.3135732 0.0160599 0.0210615 0.0273518 0.0419359 0.0936575 0.1083012 0.1524399 0.1762151 0.1990087 0.2103406 0.2462344 0.2608940 0.2709175 0.3561080 0.3863508 0.3917649 0.3946333 0.3975118 0.4618665 0.5233194 0.5577205 0.5985092 0.7181885 0.7397084 0.7676569 0.7859444 0.8220054 0.8424498 0.8654642 0.8918983 0.9071086 0.9405377 0.9654746 0.9783115 0.9950403 1.0436497 1.0767254 1.0916169 1.0990919 1.1519642 1.2571710 1.2708829 1.2780442 1.3350518 1.3929223 1.4215293 1.4504482 1.4743315 1.5014935 1.5387755 1.6011955 1.6108122 1.6526714 1.6862396 1.7259318 1.7500713 1.7662717 1.7984668 1.8306259 1.8533136 1.8971838 1.9476643 1.9679004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5898.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1769.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 928.857 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.160 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07143 0.14286 0.33333 222 MATRIX SIZE 960 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838972 -3.4833411 -3.4797609 -3.4792114 -3.4732132 -3.4723261 -2.0988899 -2.0987420 -2.0979586 -2.0979384 -2.0978959 -2.0978602 -2.0978409 -2.0977939 -2.0966053 -2.0965513 -2.0864820 -2.0824619 -1.3176598 -1.2875694 -0.7705353 -0.7652878 -0.7640507 -0.7614483 -0.7603474 -0.7457067 -0.3958058 -0.3133496 0.0155869 0.0204883 0.0273145 0.0419014 0.0940915 0.1083888 0.1544442 0.1732562 0.2004493 0.2101685 0.2465180 0.2609015 0.2708506 0.3563115 0.3863484 0.3918618 0.3956097 0.3977680 0.4619536 0.5206874 0.5570593 0.6001368 0.7232503 0.7417915 0.7742939 0.7849359 0.8138175 0.8323930 0.8616124 0.8932528 0.9101786 0.9404145 0.9639381 0.9751022 1.0000312 1.0435137 1.0701790 1.0909635 1.1021823 1.1461149 1.2563635 1.2740578 1.2966351 1.3474763 1.4120337 1.4209175 1.4602652 1.4808859 1.4989465 1.5207014 1.5784648 1.6056909 1.6307477 1.6882082 1.7171230 1.7547837 1.7618188 1.7814307 1.8273079 1.8543219 1.8883900 1.9582049 1.9768929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5972.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1658.965 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1284.360 Mflops Seclr4(Backtransform (CPU)) : 0.090 234.905 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.6 K= 0.07143 0.14286 0.41667 223 MATRIX SIZE 964 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838971 -3.4833420 -3.4797607 -3.4792114 -3.4732133 -3.4723270 -2.0988870 -2.0987442 -2.0979625 -2.0979492 -2.0979145 -2.0978731 -2.0978440 -2.0977888 -2.0966115 -2.0965729 -2.0864811 -2.0824628 -1.3176598 -1.2875696 -0.7706092 -0.7652864 -0.7639735 -0.7615403 -0.7603447 -0.7456140 -0.3958982 -0.3131862 0.0151707 0.0201464 0.0272914 0.0418757 0.0943967 0.1084522 0.1562935 0.1708171 0.2013882 0.2100432 0.2467184 0.2609076 0.2708018 0.3564572 0.3863460 0.3919233 0.3963909 0.3978799 0.4620168 0.5190956 0.5562524 0.6012779 0.7282906 0.7418547 0.7801228 0.7863056 0.8067323 0.8242192 0.8584024 0.8945545 0.9109113 0.9402471 0.9631024 0.9733972 1.0041362 1.0447828 1.0635814 1.0885607 1.1078606 1.1401781 1.2555465 1.2729836 1.3156410 1.3643875 1.4147246 1.4295431 1.4657565 1.4679739 1.5010034 1.5271296 1.5613788 1.5828676 1.6232496 1.6875808 1.7184304 1.7478758 1.7651941 1.7746965 1.8133153 1.8546410 1.8872249 1.9587857 1.9898832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4239.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1618.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 775.841 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.539 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.14286 0.50000 224 MATRIX SIZE 962 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838968 -3.4833425 -3.4797608 -3.4792112 -3.4732130 -3.4723270 -2.0988762 -2.0987424 -2.0979628 -2.0979388 -2.0979090 -2.0978714 -2.0978526 -2.0977846 -2.0965893 -2.0965650 -2.0864806 -2.0824630 -1.3176597 -1.2875694 -0.7706363 -0.7652823 -0.7639445 -0.7615728 -0.7603436 -0.7455801 -0.3959320 -0.3131262 0.0150044 0.0200387 0.0272844 0.0418670 0.0945057 0.1084759 0.1571207 0.1697962 0.2017142 0.2099981 0.2467909 0.2609115 0.2707837 0.3565136 0.3863457 0.3919452 0.3967209 0.3978790 0.4620397 0.5185762 0.5559024 0.6016819 0.7308472 0.7410902 0.7818329 0.7889704 0.8030846 0.8208634 0.8571137 0.8951533 0.9107628 0.9402767 0.9627847 0.9729889 1.0057353 1.0460075 1.0603447 1.0875096 1.1108104 1.1372716 1.2552254 1.2726012 1.3220063 1.3801978 1.4053502 1.4399141 1.4515542 1.4672636 1.5078021 1.5461291 1.5548896 1.5562126 1.6227865 1.6866810 1.7257340 1.7366889 1.7622769 1.7875158 1.7991692 1.8544978 1.8876859 1.9584058 1.9958178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4108.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1597.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 581.011 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.450 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.17857 0.00000 225 MATRIX SIZE 952 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838373 -3.4831570 -3.4799500 -3.4792755 -3.4731854 -3.4723480 -2.0988951 -2.0987335 -2.0979566 -2.0979493 -2.0978740 -2.0978710 -2.0978078 -2.0977932 -2.0965509 -2.0965383 -2.0861847 -2.0824021 -1.3171548 -1.2889199 -0.7707829 -0.7660306 -0.7648212 -0.7609955 -0.7604349 -0.7458888 -0.3908362 -0.3130452 0.0175043 0.0244275 0.0308492 0.0430160 0.0887235 0.1064822 0.1513211 0.1840381 0.1932873 0.2114925 0.2350048 0.2646390 0.2679140 0.3543815 0.3826906 0.3842696 0.3906066 0.3921638 0.4684496 0.5338426 0.5389268 0.5933212 0.7151363 0.7413676 0.7743038 0.8069145 0.8231572 0.8620841 0.8714242 0.8775010 0.8936977 0.9497302 0.9625461 0.9792060 1.0054466 1.0617708 1.0817714 1.0909315 1.1159789 1.1504423 1.2448707 1.2515684 1.2753187 1.3052584 1.3679260 1.4094060 1.4218229 1.4824963 1.5122949 1.5997548 1.6129224 1.6749401 1.6809342 1.7079712 1.7573130 1.7598182 1.7782072 1.7867455 1.8246453 1.8611549 1.8981885 1.9048708 1.9803584 1.9937234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4147.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1555.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 663.607 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.486 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.07143 0.17857 0.08333 226 MATRIX SIZE 955 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838370 -3.4831563 -3.4799503 -3.4792757 -3.4731859 -3.4723487 -2.0988847 -2.0987315 -2.0979724 -2.0979529 -2.0978875 -2.0978716 -2.0978340 -2.0977906 -2.0965649 -2.0965529 -2.0861844 -2.0824025 -1.3171549 -1.2889197 -0.7708126 -0.7660016 -0.7648217 -0.7610250 -0.7604319 -0.7458628 -0.3908589 -0.3130046 0.0174638 0.0242916 0.0308255 0.0430071 0.0888166 0.1065097 0.1514713 0.1828284 0.1943704 0.2114434 0.2350964 0.2646350 0.2679025 0.3544186 0.3826884 0.3843075 0.3906037 0.3924063 0.4684825 0.5316959 0.5407013 0.5935833 0.7158777 0.7420114 0.7754241 0.8068209 0.8210045 0.8597723 0.8691207 0.8786400 0.8955371 0.9496295 0.9616896 0.9803816 1.0033466 1.0609028 1.0804185 1.0942763 1.1152129 1.1494457 1.2476207 1.2517275 1.2765860 1.3084014 1.3701044 1.4091788 1.4246964 1.4833122 1.5138938 1.5990712 1.6077797 1.6703110 1.6753617 1.7056719 1.7482051 1.7584107 1.7711914 1.7931374 1.8303273 1.8613557 1.8989754 1.9155067 1.9667454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4186.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1570.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 574.652 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.810 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.17857 0.16667 227 MATRIX SIZE 958 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838376 -3.4831566 -3.4799502 -3.4792762 -3.4731852 -3.4723493 -2.0988904 -2.0987443 -2.0979756 -2.0979448 -2.0978982 -2.0978830 -2.0978360 -2.0977890 -2.0965742 -2.0965363 -2.0861837 -2.0824037 -1.3171549 -1.2889200 -0.7708940 -0.7659226 -0.7648218 -0.7611012 -0.7604233 -0.7457876 -0.3909205 -0.3128943 0.0173401 0.0239312 0.0307645 0.0429819 0.0890700 0.1065841 0.1519100 0.1802402 0.1965834 0.2113103 0.2353421 0.2646378 0.2678704 0.3545275 0.3826797 0.3844069 0.3906540 0.3930229 0.4685769 0.5285640 0.5427480 0.5943687 0.7181480 0.7436236 0.7785985 0.8064331 0.8157259 0.8535234 0.8646120 0.8799653 0.8999860 0.9497133 0.9598044 0.9816358 0.9992236 1.0590830 1.0784865 1.1000098 1.1135346 1.1472022 1.2512548 1.2571116 1.2771443 1.3191233 1.3767024 1.4100892 1.4317450 1.4853354 1.5185429 1.5847398 1.6049282 1.6506476 1.6693313 1.6973704 1.7315340 1.7531189 1.7645011 1.7975196 1.8404895 1.8598886 1.9101103 1.9262489 1.9591827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1557.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 816.095 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.410 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.17857 0.25000 228 MATRIX SIZE 961 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838379 -3.4831564 -3.4799503 -3.4792764 -3.4731855 -3.4723510 -2.0988867 -2.0987443 -2.0979765 -2.0979356 -2.0979179 -2.0978745 -2.0978514 -2.0977912 -2.0965997 -2.0965483 -2.0861821 -2.0824052 -1.3171551 -1.2889199 -0.7710023 -0.7658145 -0.7648194 -0.7612036 -0.7604150 -0.7456884 -0.3910046 -0.3127433 0.0171431 0.0234637 0.0306960 0.0429473 0.0894086 0.1066875 0.1525791 0.1774132 0.1988243 0.2111398 0.2356707 0.2646391 0.2678247 0.3546737 0.3826730 0.3845385 0.3907899 0.3937702 0.4687071 0.5262503 0.5434646 0.5955462 0.7220005 0.7453318 0.7831639 0.8049824 0.8105457 0.8447954 0.8595330 0.8810432 0.9044595 0.9504632 0.9575213 0.9781030 0.9989716 1.0575162 1.0761133 1.1039179 1.1127871 1.1444348 1.2515425 1.2705504 1.2761917 1.3353675 1.3871491 1.4135560 1.4417345 1.4879054 1.5248778 1.5564290 1.6061731 1.6280748 1.6564282 1.6861658 1.7153694 1.7468709 1.7638985 1.7919421 1.8498621 1.8597355 1.9085574 1.9387056 1.9750008 1.9997500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4213.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1608.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 589.824 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.960 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.17857 0.33333 229 MATRIX SIZE 960 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838377 -3.4831564 -3.4799500 -3.4792766 -3.4731852 -3.4723514 -2.0988888 -2.0987430 -2.0979766 -2.0979414 -2.0979194 -2.0978746 -2.0978501 -2.0977943 -2.0965990 -2.0965505 -2.0861808 -2.0824066 -1.3171549 -1.2889198 -0.7711075 -0.7657054 -0.7648209 -0.7613045 -0.7604079 -0.7455874 -0.3910882 -0.3125924 0.0169069 0.0230336 0.0306398 0.0429122 0.0897400 0.1067911 0.1533553 0.1749038 0.2006349 0.2109816 0.2359926 0.2646401 0.2677723 0.3548370 0.3826673 0.3846763 0.3909755 0.3944427 0.4688428 0.5250879 0.5429551 0.5967871 0.7272563 0.7458616 0.7873594 0.8023558 0.8088019 0.8356219 0.8545755 0.8823576 0.9066811 0.9516514 0.9553475 0.9719517 1.0024269 1.0570458 1.0726170 1.1035832 1.1160609 1.1406991 1.2514238 1.2709580 1.2907001 1.3536008 1.3978142 1.4198059 1.4542517 1.4904353 1.5174477 1.5385769 1.6021166 1.6086712 1.6379357 1.6780826 1.7060397 1.7377398 1.7632337 1.7880583 1.8520217 1.8617147 1.9003661 1.9585779 1.9780806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 963 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 963 128 allocate hpanel 0.9 MB dimensions 963 128 allocate spanelus 0.9 MB dimensions 963 128 allocate slen 0.9 MB dimensions 963 128 allocate x2 0.9 MB dimensions 963 128 allocate legendre 12.2 MB dimensions 963 13 128 allocate al,bl (row) 0.3 MB dimensions 963 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 963 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4252.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1513.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1102.539 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.797 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.9 K= 0.07143 0.17857 0.41667 230 MATRIX SIZE 963 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838374 -3.4831568 -3.4799497 -3.4792762 -3.4731852 -3.4723520 -2.0988748 -2.0987406 -2.0979782 -2.0979484 -2.0979303 -2.0978774 -2.0978657 -2.0977889 -2.0966022 -2.0965671 -2.0861798 -2.0824074 -1.3171548 -1.2889196 -0.7711827 -0.7656243 -0.7648191 -0.7613777 -0.7604041 -0.7455152 -0.3911491 -0.3124819 0.0167080 0.0227449 0.0306047 0.0428862 0.0899779 0.1068679 0.1540163 0.1731358 0.2017909 0.2108733 0.2362214 0.2646416 0.2677349 0.3549561 0.3826680 0.3847708 0.3911375 0.3948877 0.4689376 0.5248166 0.5419788 0.5977010 0.7333766 0.7439679 0.7886854 0.8033070 0.8083417 0.8282096 0.8505801 0.8839415 0.9062272 0.9521350 0.9544160 0.9678357 1.0057186 1.0581271 1.0683708 1.1016054 1.1220778 1.1355732 1.2511021 1.2686864 1.3052456 1.3739192 1.4024803 1.4285015 1.4616052 1.4788357 1.5117213 1.5416545 1.5838644 1.5950970 1.6289209 1.6735359 1.7059496 1.7264078 1.7539116 1.8009651 1.8393821 1.8661739 1.8971115 1.9678577 1.9793169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 966 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 966 128 allocate hpanel 0.9 MB dimensions 966 128 allocate spanelus 0.9 MB dimensions 966 128 allocate slen 0.9 MB dimensions 966 128 allocate x2 0.9 MB dimensions 966 128 allocate legendre 12.3 MB dimensions 966 13 128 allocate al,bl (row) 0.3 MB dimensions 966 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 966 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3755.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1609.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 622.749 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.994 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.17857 0.50000 231 MATRIX SIZE 966 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838375 -3.4831577 -3.4799497 -3.4792763 -3.4731851 -3.4723525 -2.0988780 -2.0987427 -2.0979716 -2.0979691 -2.0979274 -2.0978765 -2.0978751 -2.0977916 -2.0965970 -2.0965662 -2.0861794 -2.0824077 -1.3171549 -1.2889197 -0.7712101 -0.7655951 -0.7648199 -0.7614029 -0.7604022 -0.7454899 -0.3911716 -0.3124415 0.0166296 0.0226463 0.0305927 0.0428767 0.0900639 0.1068957 0.1542837 0.1724884 0.2021861 0.2108342 0.2363025 0.2646440 0.2677194 0.3549988 0.3826653 0.3848018 0.3912010 0.3950441 0.4689686 0.5248422 0.5414920 0.5980348 0.7388647 0.7399638 0.7885700 0.8060985 0.8070039 0.8252052 0.8489521 0.8847912 0.9054257 0.9520574 0.9543992 0.9665590 1.0069807 1.0595706 1.0657102 1.1006971 1.1276103 1.1304606 1.2509343 1.2678315 1.3106413 1.3890650 1.3992648 1.4389154 1.4475161 1.4750881 1.5270445 1.5358164 1.5718348 1.5892527 1.6276519 1.6720343 1.7128773 1.7152985 1.7498194 1.8179531 1.8224301 1.8679488 1.8964867 1.9671242 1.9834449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 583.248 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.575 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.21429 0.00000 232 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837491 -3.4829516 -3.4801591 -3.4793695 -3.4731520 -3.4723783 -2.0988585 -2.0987255 -2.0979967 -2.0979227 -2.0978959 -2.0978958 -2.0978240 -2.0977827 -2.0965447 -2.0965303 -2.0858394 -2.0823498 -1.3165225 -1.2904960 -0.7711397 -0.7676190 -0.7643215 -0.7610718 -0.7605136 -0.7460124 -0.3853849 -0.3121648 0.0186937 0.0265270 0.0346627 0.0440267 0.0846244 0.1043448 0.1509764 0.1842505 0.1938717 0.2124230 0.2253778 0.2642911 0.2691416 0.3520975 0.3777249 0.3783091 0.3846901 0.3910487 0.4756825 0.5242339 0.5361626 0.5903930 0.7173847 0.7493673 0.7908588 0.8090304 0.8151149 0.8621542 0.8672577 0.8798041 0.8937995 0.9516055 0.9573864 0.9782794 1.0254973 1.0711184 1.0863336 1.0873967 1.1284450 1.1481588 1.2443621 1.2503786 1.2648265 1.3113913 1.3725429 1.3906881 1.4213066 1.4965915 1.5320272 1.6038712 1.6402489 1.6726403 1.6986912 1.7144065 1.7292191 1.7722779 1.7770706 1.7902260 1.8381215 1.8461126 1.8975414 1.9164931 1.9730392 1.9936446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1482.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 633.580 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.07143 0.21429 0.08333 233 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837491 -3.4829517 -3.4801591 -3.4793689 -3.4731523 -3.4723795 -2.0988639 -2.0987267 -2.0979844 -2.0979320 -2.0979052 -2.0978938 -2.0978277 -2.0977860 -2.0965513 -2.0965460 -2.0858392 -2.0823505 -1.3165225 -1.2904963 -0.7711721 -0.7675881 -0.7643219 -0.7610981 -0.7605072 -0.7459936 -0.3853954 -0.3121440 0.0186646 0.0264781 0.0346495 0.0440183 0.0846666 0.1043692 0.1509313 0.1829964 0.1950926 0.2123737 0.2254930 0.2642848 0.2691446 0.3521278 0.3777576 0.3783073 0.3847038 0.3911862 0.4757322 0.5237934 0.5366359 0.5905731 0.7179245 0.7496604 0.7918811 0.8072862 0.8156004 0.8599746 0.8663965 0.8794347 0.8954496 0.9490147 0.9587930 0.9794102 1.0215868 1.0685351 1.0813314 1.0990092 1.1269834 1.1469181 1.2448918 1.2523689 1.2685844 1.3120505 1.3731406 1.3935709 1.4229124 1.4968880 1.5336397 1.6046111 1.6303195 1.6724466 1.6883369 1.7168089 1.7216766 1.7632370 1.7784751 1.7930578 1.8388540 1.8559260 1.8996466 1.9185545 1.9679340 1.9953993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 573.390 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.751 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.21429 0.16667 234 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837494 -3.4829514 -3.4801595 -3.4793692 -3.4731510 -3.4723797 -2.0988703 -2.0987229 -2.0979802 -2.0979418 -2.0979105 -2.0978890 -2.0978302 -2.0977877 -2.0965550 -2.0965289 -2.0858380 -2.0823515 -1.3165224 -1.2904963 -0.7712555 -0.7674999 -0.7643234 -0.7611596 -0.7604983 -0.7459375 -0.3854233 -0.3120868 0.0185830 0.0263496 0.0346169 0.0439984 0.0847808 0.1044349 0.1508210 0.1804230 0.1975748 0.2122432 0.2258024 0.2642711 0.2691375 0.3522256 0.3778447 0.3783012 0.3847484 0.3915530 0.4758623 0.5231253 0.5373482 0.5911117 0.7196357 0.7503154 0.7934677 0.8043541 0.8167752 0.8543566 0.8640379 0.8781065 0.8993964 0.9451089 0.9603789 0.9809084 1.0131321 1.0626226 1.0829816 1.1117116 1.1244134 1.1438468 1.2460466 1.2586634 1.2746637 1.3180710 1.3751904 1.4014614 1.4274482 1.4974353 1.5385254 1.6025355 1.6079404 1.6687266 1.6726578 1.7006275 1.7162245 1.7485961 1.7759128 1.7993327 1.8428218 1.8699820 1.9057297 1.9260376 1.9637004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1607.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 701.617 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.585 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.07143 0.21429 0.25000 235 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837494 -3.4829515 -3.4801592 -3.4793694 -3.4731514 -3.4723805 -2.0988749 -2.0987265 -2.0979797 -2.0979523 -2.0979176 -2.0978926 -2.0978312 -2.0977850 -2.0965807 -2.0965378 -2.0858368 -2.0823531 -1.3165225 -1.2904963 -0.7713639 -0.7673864 -0.7643235 -0.7612475 -0.7604883 -0.7458632 -0.3854613 -0.3120085 0.0184601 0.0261831 0.0345751 0.0439677 0.0849387 0.1045259 0.1506865 0.1777645 0.2000762 0.2120828 0.2262156 0.2642506 0.2691334 0.3523591 0.3779557 0.3782925 0.3848290 0.3919955 0.4760431 0.5231999 0.5372361 0.5919584 0.7226582 0.7507075 0.7906138 0.8064409 0.8184200 0.8466665 0.8611558 0.8761683 0.9030997 0.9426563 0.9612942 0.9779877 1.0075397 1.0579684 1.0850846 1.1167045 1.1274550 1.1404835 1.2471288 1.2692822 1.2756608 1.3341769 1.3791199 1.4124211 1.4346712 1.4978018 1.5459691 1.5684321 1.6077130 1.6532130 1.6621709 1.6805598 1.7092750 1.7338832 1.7700684 1.8034745 1.8496340 1.8779003 1.9106823 1.9390285 1.9763600 1.9908333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4265.911 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1544.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 579.833 Mflops Seclr4(Backtransform (CPU)) : 0.110 194.307 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.21429 0.33333 236 MATRIX SIZE 964 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837500 -3.4829520 -3.4801599 -3.4793699 -3.4731519 -3.4723821 -2.0988792 -2.0987419 -2.0979895 -2.0979643 -2.0979380 -2.0979047 -2.0978556 -2.0977963 -2.0965962 -2.0965581 -2.0858358 -2.0823547 -1.3165227 -1.2904965 -0.7714689 -0.7672770 -0.7643227 -0.7613335 -0.7604826 -0.7457922 -0.3854994 -0.3119307 0.0183219 0.0260281 0.0345371 0.0439322 0.0850970 0.1046176 0.1505738 0.1755613 0.2020841 0.2119408 0.2266150 0.2642207 0.2691278 0.3524913 0.3780640 0.3782810 0.3849235 0.3923827 0.4762202 0.5244629 0.5358463 0.5929007 0.7269294 0.7499167 0.7854023 0.8121076 0.8205567 0.8388498 0.8579529 0.8750141 0.9040010 0.9423478 0.9617050 0.9702372 1.0077638 1.0553705 1.0854932 1.1158496 1.1310300 1.1403170 1.2477496 1.2712197 1.2848431 1.3553219 1.3848073 1.4230433 1.4454914 1.4978461 1.5297895 1.5565493 1.6013864 1.6366288 1.6470256 1.6724636 1.7012283 1.7215809 1.7582211 1.8120771 1.8566356 1.8793269 1.9085770 1.9580204 1.9797509 1.9929372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 963 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 963 128 allocate hpanel 0.9 MB dimensions 963 128 allocate spanelus 0.9 MB dimensions 963 128 allocate slen 0.9 MB dimensions 963 128 allocate x2 0.9 MB dimensions 963 128 allocate legendre 12.2 MB dimensions 963 13 128 allocate al,bl (row) 0.3 MB dimensions 963 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 963 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4252.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1566.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 1009.103 Mflops Seclr4(Backtransform (CPU)) : 0.100 213.295 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.07143 0.21429 0.41667 237 MATRIX SIZE 963 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837498 -3.4829518 -3.4801596 -3.4793698 -3.4731520 -3.4723818 -2.0988696 -2.0987395 -2.0979829 -2.0979661 -2.0979373 -2.0979045 -2.0978498 -2.0977935 -2.0965967 -2.0965570 -2.0858346 -2.0823555 -1.3165226 -1.2904964 -0.7715415 -0.7671971 -0.7643206 -0.7613926 -0.7604773 -0.7457380 -0.3855271 -0.3118733 0.0182145 0.0259238 0.0345129 0.0439075 0.0852152 0.1046864 0.1505084 0.1741180 0.2033558 0.2118622 0.2269030 0.2642007 0.2691262 0.3525985 0.3781479 0.3782764 0.3850078 0.3926350 0.4763522 0.5268203 0.5333638 0.5936350 0.7318068 0.7474045 0.7817624 0.8171011 0.8226919 0.8334165 0.8543107 0.8758344 0.9018264 0.9433324 0.9617045 0.9638470 1.0094828 1.0546456 1.0845716 1.1155105 1.1294355 1.1433832 1.2479971 1.2683126 1.2971624 1.3745138 1.3912779 1.4315491 1.4551414 1.4907433 1.5092655 1.5616136 1.5852847 1.6245812 1.6410250 1.6688150 1.6966959 1.7125896 1.7461197 1.8272227 1.8611540 1.8679624 1.9087438 1.9715005 1.9782461 1.9982622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 966 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 966 128 allocate hpanel 0.9 MB dimensions 966 128 allocate spanelus 0.9 MB dimensions 966 128 allocate slen 0.9 MB dimensions 966 128 allocate x2 0.9 MB dimensions 966 128 allocate legendre 12.3 MB dimensions 966 13 128 allocate al,bl (row) 0.3 MB dimensions 966 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 966 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4292.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1638.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 597.963 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.293 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.21429 0.50000 238 MATRIX SIZE 966 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837495 -3.4829516 -3.4801600 -3.4793700 -3.4731521 -3.4723819 -2.0988731 -2.0987403 -2.0979883 -2.0979683 -2.0979426 -2.0979148 -2.0978782 -2.0977933 -2.0965926 -2.0965534 -2.0858344 -2.0823560 -1.3165226 -1.2904963 -0.7715685 -0.7671700 -0.7643197 -0.7614150 -0.7604763 -0.7457194 -0.3855376 -0.3118525 0.0181724 0.0258874 0.0345042 0.0438978 0.0852582 0.1047112 0.1504881 0.1736157 0.2037888 0.2118382 0.2270075 0.2641906 0.2691241 0.3526360 0.3781797 0.3782711 0.3850387 0.3927212 0.4764004 0.5291296 0.5310047 0.5939084 0.7346798 0.7452982 0.7805812 0.8196417 0.8225005 0.8322812 0.8523271 0.8768605 0.9000492 0.9439158 0.9609088 0.9623470 1.0101827 1.0546886 1.0839080 1.1155805 1.1283615 1.1446887 1.2480143 1.2671271 1.3020891 1.3824048 1.3955636 1.4421073 1.4469551 1.4843368 1.5112257 1.5579523 1.5796177 1.6201828 1.6401624 1.6674558 1.6959676 1.7087686 1.7411362 1.8420775 1.8520129 1.8639858 1.9096336 1.9720188 1.9804230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1565.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 559.150 Mflops Seclr4(Backtransform (CPU)) : 0.090 234.050 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.25000 0.00000 239 MATRIX SIZE 957 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836347 -3.4827300 -3.4803865 -3.4794908 -3.4731137 -3.4724153 -2.0988596 -2.0987255 -2.0980098 -2.0979819 -2.0979331 -2.0979237 -2.0978455 -2.0977877 -2.0965663 -2.0965407 -2.0854628 -2.0823101 -1.3157554 -1.2922603 -0.7712765 -0.7690183 -0.7638499 -0.7612658 -0.7606203 -0.7464925 -0.3791769 -0.3115578 0.0202705 0.0287674 0.0388241 0.0449204 0.0803926 0.1018023 0.1479871 0.1809794 0.1972101 0.2135781 0.2194765 0.2603234 0.2743135 0.3490215 0.3722082 0.3733180 0.3789933 0.3891737 0.4831461 0.5125772 0.5377226 0.5865541 0.7181977 0.7564726 0.7971770 0.8062342 0.8159661 0.8605472 0.8613536 0.8937913 0.8965650 0.9413458 0.9611218 0.9766508 1.0515767 1.0719184 1.0825142 1.0945493 1.1384179 1.1533554 1.2379553 1.2541890 1.2546635 1.3207980 1.3591318 1.3932737 1.4225092 1.5084320 1.5475689 1.6108005 1.6611749 1.6743379 1.6955025 1.7143390 1.7170891 1.7754631 1.7855622 1.8005099 1.8384203 1.8524645 1.8936503 1.9344736 1.9578419 1.9949490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1578.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 657.766 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.327 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.07143 0.25000 0.08333 240 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836341 -3.4827296 -3.4803867 -3.4794905 -3.4731142 -3.4724149 -2.0988591 -2.0987219 -2.0980047 -2.0979662 -2.0979233 -2.0979158 -2.0978362 -2.0977942 -2.0965519 -2.0965491 -2.0854621 -2.0823104 -1.3157555 -1.2922599 -0.7713083 -0.7689819 -0.7638481 -0.7612854 -0.7606160 -0.7464787 -0.3791750 -0.3115545 0.0202480 0.0287977 0.0388324 0.0449173 0.0803745 0.1018130 0.1478534 0.1800285 0.1981687 0.2135301 0.2196022 0.2603249 0.2743143 0.3490561 0.3722263 0.3733164 0.3790010 0.3892301 0.4832073 0.5127459 0.5379401 0.5866804 0.7184667 0.7563977 0.7955223 0.8076610 0.8166700 0.8587562 0.8610447 0.8934419 0.8974729 0.9389372 0.9617915 0.9778459 1.0439332 1.0668333 1.0860215 1.1046271 1.1360006 1.1525700 1.2388413 1.2552980 1.2604411 1.3186173 1.3629998 1.3943122 1.4237176 1.5081707 1.5489390 1.6112613 1.6459161 1.6756958 1.6936790 1.7023593 1.7227781 1.7650130 1.7875705 1.8055672 1.8372740 1.8621640 1.8982549 1.9263958 1.9646579 1.9903551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4793.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1568.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 581.011 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.450 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.25000 0.16667 241 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836342 -3.4827295 -3.4803865 -3.4794903 -3.4731128 -3.4724153 -2.0988581 -2.0987139 -2.0979993 -2.0979625 -2.0979197 -2.0979106 -2.0978426 -2.0977873 -2.0965492 -2.0965289 -2.0854611 -2.0823112 -1.3157553 -1.2922598 -0.7713897 -0.7688906 -0.7638453 -0.7613386 -0.7606059 -0.7464401 -0.3791697 -0.3115449 0.0201830 0.0288844 0.0388537 0.0449049 0.0803262 0.1018425 0.1474863 0.1778382 0.2003738 0.2134019 0.2199335 0.2603307 0.2743096 0.3491526 0.3722730 0.3733117 0.3790298 0.3893752 0.4833733 0.5133728 0.5383305 0.5870614 0.7193393 0.7561008 0.7912075 0.8113491 0.8189277 0.8544493 0.8598102 0.8913505 0.9005037 0.9339459 0.9630576 0.9794405 1.0302777 1.0589283 1.0934834 1.1214517 1.1309765 1.1500383 1.2407296 1.2594178 1.2729723 1.3172189 1.3707006 1.3989228 1.4267223 1.5072718 1.5530811 1.6071927 1.6195605 1.6689789 1.6861655 1.6921270 1.7199979 1.7478209 1.7841515 1.8156307 1.8394839 1.8796889 1.9054138 1.9230606 1.9699723 1.9812862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1550.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 680.981 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.327 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.07143 0.25000 0.25000 242 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836341 -3.4827297 -3.4803866 -3.4794899 -3.4731132 -3.4724161 -2.0988575 -2.0987113 -2.0979925 -2.0979643 -2.0979261 -2.0979196 -2.0978301 -2.0977890 -2.0965722 -2.0965324 -2.0854600 -2.0823126 -1.3157555 -1.2922597 -0.7714939 -0.7687750 -0.7638409 -0.7614139 -0.7605950 -0.7463904 -0.3791627 -0.3115320 0.0200897 0.0290071 0.0388846 0.0448834 0.0802597 0.1018845 0.1469900 0.1754122 0.2027926 0.2132547 0.2203741 0.2603329 0.2743034 0.3492858 0.3723333 0.3733033 0.3790731 0.3895231 0.4836002 0.5146520 0.5383722 0.5876796 0.7209319 0.7553239 0.7858630 0.8150547 0.8235619 0.8480474 0.8596665 0.8875427 0.9031807 0.9299443 0.9640747 0.9772239 1.0204277 1.0528938 1.0992509 1.1265066 1.1366819 1.1467656 1.2423287 1.2677262 1.2806066 1.3264101 1.3776842 1.4092846 1.4304444 1.5058164 1.5596302 1.5738923 1.6131288 1.6518414 1.6808714 1.6842000 1.7131066 1.7302708 1.7736328 1.8231507 1.8459849 1.8943537 1.9103318 1.9367061 1.9647941 1.9812836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4854.016 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1560.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 579.584 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.561 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.25000 0.33333 243 MATRIX SIZE 956 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836342 -3.4827294 -3.4803864 -3.4794897 -3.4731130 -3.4724169 -2.0988583 -2.0987119 -2.0979846 -2.0979681 -2.0979249 -2.0979152 -2.0978480 -2.0977882 -2.0965807 -2.0965471 -2.0854587 -2.0823138 -1.3157556 -1.2922598 -0.7715898 -0.7686661 -0.7638368 -0.7614868 -0.7605883 -0.7463399 -0.3791557 -0.3115188 0.0199917 0.0291360 0.0389173 0.0448560 0.0801941 0.1019271 0.1465004 0.1733643 0.2047968 0.2131516 0.2208004 0.2603308 0.2742949 0.3494236 0.3723925 0.3732946 0.3791290 0.3896334 0.4838310 0.5165176 0.5377638 0.5883993 0.7231551 0.7537593 0.7812688 0.8171352 0.8297034 0.8421069 0.8620004 0.8822940 0.9023348 0.9290923 0.9639450 0.9709751 1.0173124 1.0493927 1.1020743 1.1243350 1.1387150 1.1520837 1.2432565 1.2773375 1.2823908 1.3447766 1.3843577 1.4224135 1.4361531 1.5040872 1.5363812 1.5672549 1.5980487 1.6420533 1.6732565 1.6803428 1.7067753 1.7159236 1.7583411 1.8302008 1.8529743 1.9048293 1.9135194 1.9512069 1.9570197 1.9863438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4186.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1570.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 771.244 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.086 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.25000 0.41667 244 MATRIX SIZE 958 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836341 -3.4827292 -3.4803870 -3.4794900 -3.4731136 -3.4724170 -2.0988539 -2.0987113 -2.0979917 -2.0979831 -2.0979330 -2.0979224 -2.0978459 -2.0977909 -2.0965799 -2.0965456 -2.0854578 -2.0823148 -1.3157557 -1.2922597 -0.7716571 -0.7685917 -0.7638325 -0.7615386 -0.7605829 -0.7463040 -0.3791509 -0.3115093 0.0199172 0.0292349 0.0389434 0.0448339 0.0801467 0.1019587 0.1461464 0.1720257 0.2060677 0.2131152 0.2211084 0.2603271 0.2742860 0.3495239 0.3724339 0.3732850 0.3791717 0.3896879 0.4839973 0.5183811 0.5367792 0.5889845 0.7254074 0.7517154 0.7785230 0.8181564 0.8312656 0.8421824 0.8663163 0.8769855 0.8978868 0.9303362 0.9607894 0.9678149 1.0170167 1.0484158 1.1023995 1.1249589 1.1339464 1.1592753 1.2436673 1.2771758 1.2913422 1.3607332 1.3915463 1.4310033 1.4474460 1.5005988 1.5067113 1.5720071 1.5780168 1.6402643 1.6683542 1.6765025 1.7024897 1.7090367 1.7437734 1.8378685 1.8607715 1.8964619 1.9178190 1.9583198 1.9670903 1.9813460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4945.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1589.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 584.747 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.852 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.25000 0.50000 245 MATRIX SIZE 962 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836349 -3.4827293 -3.4803870 -3.4794899 -3.4731135 -3.4724175 -2.0988536 -2.0987065 -2.0979916 -2.0979884 -2.0979462 -2.0979229 -2.0978608 -2.0977991 -2.0965783 -2.0965405 -2.0854574 -2.0823153 -1.3157556 -1.2922599 -0.7716821 -0.7685635 -0.7638327 -0.7615571 -0.7605817 -0.7462911 -0.3791490 -0.3115058 0.0198890 0.0292715 0.0389523 0.0448254 0.0801285 0.1019698 0.1460173 0.1715613 0.2064933 0.2131136 0.2212186 0.2603231 0.2742778 0.3495618 0.3724467 0.3732859 0.3791856 0.3897011 0.4840567 0.5192136 0.5362606 0.5892088 0.7264326 0.7506720 0.7776756 0.8185130 0.8301412 0.8444413 0.8687352 0.8748349 0.8947667 0.9310776 0.9587580 0.9674471 1.0170017 1.0484770 1.1021074 1.1267221 1.1307352 1.1617718 1.2437566 1.2763934 1.2956959 1.3667582 1.3951058 1.4373052 1.4506041 1.4939053 1.4999998 1.5645304 1.5775969 1.6396915 1.6674557 1.6741880 1.7001738 1.7089301 1.7370937 1.8413493 1.8677187 1.8858506 1.9205733 1.9618912 1.9716807 1.9795699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4838.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1528.042 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 936.542 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.766 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.07143 0.28571 0.00000 246 MATRIX SIZE 955 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4834932 -3.4824931 -3.4806287 -3.4796374 -3.4730710 -3.4724548 -2.0988445 -2.0987228 -2.0980180 -2.0980026 -2.0979370 -2.0979322 -2.0978457 -2.0977883 -2.0965647 -2.0965332 -2.0850664 -2.0822895 -1.3148465 -1.2941678 -0.7711913 -0.7701545 -0.7635349 -0.7613921 -0.7607750 -0.7473144 -0.3723447 -0.3114177 0.0222337 0.0311020 0.0432466 0.0455809 0.0759899 0.0988759 0.1432913 0.1735510 0.2026298 0.2150352 0.2185703 0.2561631 0.2800708 0.3454600 0.3675651 0.3678866 0.3734297 0.3864339 0.4906273 0.5041226 0.5382159 0.5818845 0.7185036 0.7613514 0.7886530 0.8150323 0.8171662 0.8594282 0.8594892 0.8964509 0.9092197 0.9372427 0.9609435 0.9757390 1.0649170 1.0791087 1.0818439 1.1032967 1.1470623 1.1627665 1.2316153 1.2430306 1.2581395 1.3344052 1.3438793 1.4016707 1.4238905 1.5204377 1.5572841 1.6209998 1.6574008 1.6680363 1.6884067 1.7157268 1.7242068 1.7886405 1.7965617 1.8099029 1.8380677 1.8617469 1.8867527 1.9342544 1.9499895 1.9506469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1565.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 561.838 Mflops Seclr4(Backtransform (CPU)) : 0.040 532.337 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.28571 0.08333 247 MATRIX SIZE 957 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834933 -3.4824931 -3.4806289 -3.4796377 -3.4730715 -3.4724549 -2.0988536 -2.0987224 -2.0980197 -2.0979936 -2.0979380 -2.0979350 -2.0978371 -2.0978000 -2.0965529 -2.0965477 -2.0850664 -2.0822899 -1.3148466 -1.2941679 -0.7712245 -0.7701169 -0.7635340 -0.7614120 -0.7607721 -0.7473060 -0.3723320 -0.3114282 0.0222100 0.0311967 0.0432732 0.0455822 0.0759111 0.0988630 0.1431572 0.1729007 0.2032834 0.2149863 0.2186782 0.2561698 0.2800677 0.3454954 0.3675619 0.3678829 0.3734328 0.3864166 0.4906998 0.5044975 0.5384793 0.5819828 0.7184681 0.7610182 0.7877179 0.8141022 0.8200763 0.8582190 0.8589202 0.8976272 0.9083599 0.9344378 0.9615191 0.9770040 1.0585276 1.0643330 1.0968965 1.1095676 1.1451006 1.1624084 1.2325627 1.2488084 1.2597774 1.3280810 1.3527561 1.4008137 1.4247619 1.5197988 1.5580407 1.6193479 1.6488694 1.6579033 1.6937541 1.7147347 1.7224746 1.7784947 1.7961925 1.8175613 1.8405418 1.8641783 1.8940172 1.9323709 1.9351972 1.9659749 1.9949510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4808.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1731.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 887.716 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.159 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.07143 0.28571 0.16667 248 MATRIX SIZE 953 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834926 -3.4824930 -3.4806288 -3.4796372 -3.4730701 -3.4724552 -2.0988454 -2.0987194 -2.0980114 -2.0979896 -2.0979367 -2.0979230 -2.0978335 -2.0977862 -2.0965476 -2.0965252 -2.0850651 -2.0822907 -1.3148466 -1.2941674 -0.7713034 -0.7700231 -0.7635286 -0.7614577 -0.7607615 -0.7472831 -0.3722973 -0.3114556 0.0221467 0.0314601 0.0433516 0.0455863 0.0756929 0.0988296 0.1427942 0.1712598 0.2049362 0.2148689 0.2189706 0.2561907 0.2800604 0.3455949 0.3675556 0.3678799 0.3734510 0.3863753 0.4909022 0.5056155 0.5390995 0.5822822 0.7184183 0.7600924 0.7852186 0.8137718 0.8260526 0.8545787 0.8578090 0.9005409 0.9063794 0.9278027 0.9628777 0.9785873 1.0426166 1.0561022 1.1066795 1.1240035 1.1420002 1.1613919 1.2346817 1.2581067 1.2701724 1.3219335 1.3667263 1.3996578 1.4264434 1.5179857 1.5601965 1.6047906 1.6296817 1.6499824 1.6961787 1.7119985 1.7169560 1.7630054 1.7920667 1.8237564 1.8506377 1.8733877 1.9033637 1.9255107 1.9337721 1.9742033 1.9875020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5806.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1777.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 1433.718 Mflops Seclr4(Backtransform (CPU)) : 0.090 235.606 Mflops TIME HAMILT (CPU) = 2.0, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.07143 0.28571 0.25000 249 MATRIX SIZE 955 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834928 -3.4824926 -3.4806289 -3.4796367 -3.4730704 -3.4724558 -2.0988454 -2.0987052 -2.0980142 -2.0979965 -2.0979377 -2.0979297 -2.0978437 -2.0977922 -2.0965615 -2.0965249 -2.0850640 -2.0822918 -1.3148466 -1.2941675 -0.7713980 -0.7699112 -0.7635219 -0.7615234 -0.7607522 -0.7472531 -0.3722501 -0.3114934 0.0220569 0.0318228 0.0434676 0.0455848 0.0753841 0.0987842 0.1423001 0.1692634 0.2069147 0.2147577 0.2193426 0.2562118 0.2800467 0.3457343 0.3675470 0.3678768 0.3734726 0.3862852 0.4911747 0.5073782 0.5396873 0.5827515 0.7184648 0.7587050 0.7820566 0.8140392 0.8337280 0.8491852 0.8575772 0.9025521 0.9047212 0.9204498 0.9641902 0.9765340 1.0317572 1.0489998 1.1129993 1.1309866 1.1443542 1.1621182 1.2365471 1.2662132 1.2868077 1.3220341 1.3802241 1.4023224 1.4276152 1.5152139 1.5628055 1.5730497 1.6106997 1.6492746 1.6959298 1.7053563 1.7119446 1.7479791 1.7819518 1.8248099 1.8623214 1.8866283 1.9046812 1.9284115 1.9387871 1.9826666 1.9874245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5861.453 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1758.436 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 746.682 Mflops Seclr4(Backtransform (CPU)) : 0.090 234.540 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.28571 0.33333 250 MATRIX SIZE 958 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834929 -3.4824930 -3.4806287 -3.4796367 -3.4730709 -3.4724571 -2.0988504 -2.0987004 -2.0980112 -2.0979979 -2.0979356 -2.0979283 -2.0978502 -2.0977971 -2.0965793 -2.0965406 -2.0850631 -2.0822930 -1.3148469 -1.2941677 -0.7714809 -0.7698098 -0.7635150 -0.7615886 -0.7607447 -0.7472246 -0.3722028 -0.3115313 0.0219672 0.0321909 0.0435971 0.0455733 0.0750630 0.0987387 0.1418097 0.1674752 0.2086230 0.2147242 0.2196923 0.2562294 0.2800336 0.3458748 0.3675370 0.3678643 0.3735027 0.3861631 0.4914483 0.5094357 0.5399407 0.5833074 0.7186528 0.7570685 0.7793218 0.8143376 0.8383372 0.8471680 0.8596129 0.8994211 0.9033380 0.9165216 0.9647480 0.9706613 1.0276297 1.0443143 1.1173182 1.1287470 1.1464370 1.1688267 1.2377279 1.2766631 1.2947488 1.3336497 1.3868910 1.4149070 1.4293114 1.5108469 1.5375278 1.5661691 1.5875237 1.6537061 1.6935429 1.6975319 1.7120146 1.7346885 1.7669901 1.8255238 1.8687151 1.8977907 1.9111417 1.9246707 1.9521758 1.9781661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1478.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 571.583 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.575 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.0, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.28571 0.41667 251 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834928 -3.4824920 -3.4806280 -3.4796365 -3.4730700 -3.4724564 -2.0988363 -2.0986926 -2.0980033 -2.0979820 -2.0979264 -2.0979196 -2.0978356 -2.0977910 -2.0965585 -2.0965209 -2.0850620 -2.0822934 -1.3148467 -1.2941673 -0.7715341 -0.7697398 -0.7635083 -0.7616296 -0.7607393 -0.7472016 -0.3721679 -0.3115590 0.0219019 0.0324663 0.0437045 0.0455592 0.0748206 0.0987069 0.1414555 0.1662699 0.2097041 0.2147919 0.2199390 0.2562417 0.2800278 0.3459885 0.3675404 0.3678564 0.3735300 0.3860628 0.4916509 0.5111744 0.5398797 0.5837782 0.7188944 0.7556546 0.7776571 0.8144436 0.8353820 0.8522394 0.8648120 0.8941979 0.8982043 0.9171704 0.9628753 0.9670901 1.0260737 1.0431158 1.1203058 1.1254191 1.1452000 1.1758701 1.2383759 1.2865789 1.2955114 1.3491534 1.3870052 1.4293985 1.4386157 1.5011014 1.5097188 1.5641480 1.5720505 1.6579229 1.6906325 1.6919620 1.7174790 1.7251632 1.7513516 1.8265408 1.8747421 1.9025076 1.9055559 1.9345269 1.9618452 1.9718948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4057.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1151.313 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 502.638 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.702 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.07143 0.28571 0.50000 252 MATRIX SIZE 948 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4834922 -3.4824922 -3.4806283 -3.4796361 -3.4730703 -3.4724565 -2.0988368 -2.0986881 -2.0980015 -2.0979829 -2.0979228 -2.0979196 -2.0978366 -2.0977906 -2.0965570 -2.0965152 -2.0850616 -2.0822939 -1.3148468 -1.2941673 -0.7715535 -0.7697151 -0.7635064 -0.7616457 -0.7607368 -0.7471943 -0.3721553 -0.3115692 0.0218773 0.0325671 0.0437465 0.0455515 0.0747295 0.0986957 0.1413271 0.1658469 0.2100586 0.2148400 0.2200263 0.2562450 0.2800249 0.3460265 0.3675407 0.3678526 0.3735404 0.3860239 0.4917276 0.5118668 0.5397947 0.5839627 0.7190024 0.7550809 0.7771218 0.8144490 0.8337799 0.8544461 0.8690592 0.8901140 0.8958598 0.9178544 0.9611468 0.9667367 1.0254139 1.0433274 1.1220882 1.1232582 1.1444460 1.1784906 1.2385720 1.2912431 1.2947370 1.3565445 1.3852644 1.4355394 1.4482519 1.4911658 1.4993362 1.5585999 1.5710668 1.6594685 1.6895421 1.6900587 1.7195802 1.7249232 1.7422934 1.8270320 1.8790481 1.8968136 1.9075290 1.9392812 1.9668527 1.9676859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 830.238 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.098 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.32143 0.00000 253 MATRIX SIZE 953 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4833273 -3.4822441 -3.4808821 -3.4798077 -3.4730244 -3.4724995 -2.0988243 -2.0986962 -2.0980225 -2.0980204 -2.0979409 -2.0979320 -2.0978442 -2.0977885 -2.0965478 -2.0965478 -2.0846639 -2.0822965 -1.3137898 -1.2961753 -0.7709952 -0.7709261 -0.7635917 -0.7611723 -0.7609908 -0.7484421 -0.3650512 -0.3119415 0.0245646 0.0335036 0.0458856 0.0478498 0.0713928 0.0955234 0.1381396 0.1640269 0.2091103 0.2168889 0.2209683 0.2519512 0.2863072 0.3416065 0.3622393 0.3636637 0.3679728 0.3828628 0.4978782 0.4987944 0.5374953 0.5765210 0.7194060 0.7631539 0.7824776 0.8140723 0.8227572 0.8568859 0.8653563 0.8948607 0.9153871 0.9469697 0.9571061 0.9767025 1.0555663 1.0823426 1.0990956 1.1145483 1.1578300 1.1729061 1.2248506 1.2279827 1.2643735 1.3362438 1.3503695 1.4091539 1.4266975 1.5335328 1.5608577 1.6256969 1.6308034 1.6724828 1.6861393 1.7187872 1.7353450 1.7995341 1.8123079 1.8170139 1.8352876 1.8605054 1.8813629 1.8823998 1.9450390 1.9624725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4778.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1535.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 562.147 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.273 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.32143 0.08333 254 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833269 -3.4822439 -3.4808821 -3.4798078 -3.4730249 -3.4724988 -2.0988307 -2.0986986 -2.0980187 -2.0980125 -2.0979441 -2.0979186 -2.0978364 -2.0977990 -2.0965461 -2.0965379 -2.0846636 -2.0822967 -1.3137898 -1.2961752 -0.7710448 -0.7708684 -0.7635904 -0.7611882 -0.7609859 -0.7484384 -0.3650299 -0.3119601 0.0245375 0.0336429 0.0458942 0.0478921 0.0712619 0.0954819 0.1380533 0.1635785 0.2095360 0.2168571 0.2210619 0.2519627 0.2863063 0.3416469 0.3622315 0.3636459 0.3679794 0.3827998 0.4979628 0.4992643 0.5378115 0.5766103 0.7191301 0.7628092 0.7820754 0.8132660 0.8252344 0.8558739 0.8648139 0.8955373 0.9139808 0.9438951 0.9584181 0.9780970 1.0527053 1.0702995 1.1123937 1.1145655 1.1575042 1.1727579 1.2257122 1.2342968 1.2659877 1.3351651 1.3543474 1.4076447 1.4267135 1.5325321 1.5608307 1.6185494 1.6264334 1.6651861 1.6945587 1.7180524 1.7332458 1.7983262 1.8017492 1.8245240 1.8392321 1.8575915 1.8854748 1.8905575 1.9409133 1.9635053 1.9895867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4733.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 887.470 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.953 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.07143 0.32143 0.16667 255 MATRIX SIZE 948 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833265 -3.4822437 -3.4808822 -3.4798077 -3.4730238 -3.4724987 -2.0988295 -2.0986924 -2.0980183 -2.0980097 -2.0979372 -2.0979224 -2.0978256 -2.0977955 -2.0965399 -2.0965085 -2.0846629 -2.0822975 -1.3137898 -1.2961749 -0.7711092 -0.7707853 -0.7635875 -0.7612285 -0.7609746 -0.7484282 -0.3649722 -0.3120106 0.0244622 0.0340287 0.0459147 0.0480133 0.0708916 0.0953687 0.1378214 0.1623989 0.2106407 0.2167973 0.2213096 0.2519929 0.2862927 0.3417481 0.3622237 0.3635896 0.3679944 0.3826289 0.4982001 0.5006009 0.5386255 0.5768687 0.7183745 0.7618975 0.7809821 0.8122213 0.8309090 0.8531416 0.8633477 0.8971711 0.9108784 0.9375158 0.9606000 0.9798914 1.0448663 1.0569482 1.1146534 1.1302285 1.1569246 1.1728201 1.2279600 1.2491424 1.2724004 1.3335006 1.3647674 1.4039827 1.4261657 1.5295384 1.5604870 1.5966529 1.6140737 1.6632996 1.7011373 1.7161694 1.7294559 1.7891614 1.7954309 1.8252578 1.8512617 1.8539559 1.8935350 1.9062012 1.9345980 1.9658773 1.9742869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4808.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 568.488 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.159 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.32143 0.25000 256 MATRIX SIZE 953 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833266 -3.4822441 -3.4808825 -3.4798075 -3.4730240 -3.4724993 -2.0988332 -2.0987066 -2.0980220 -2.0980159 -2.0979358 -2.0979269 -2.0978380 -2.0977933 -2.0965555 -2.0965178 -2.0846621 -2.0822987 -1.3137900 -1.2961750 -0.7711623 -0.7707073 -0.7635849 -0.7612824 -0.7609677 -0.7484174 -0.3648929 -0.3120801 0.0243586 0.0345641 0.0459380 0.0481963 0.0703540 0.0952148 0.1375105 0.1608784 0.2119795 0.2168044 0.2216203 0.2520266 0.2862738 0.3418876 0.3622128 0.3635091 0.3680109 0.3823716 0.4985171 0.5025550 0.5396099 0.5772635 0.7173285 0.7606999 0.7795378 0.8117106 0.8369929 0.8505313 0.8615608 0.8987672 0.9076757 0.9305575 0.9622006 0.9784825 1.0377533 1.0472359 1.1157354 1.1423970 1.1564353 1.1756373 1.2304787 1.2642103 1.2866359 1.3327886 1.3803567 1.3993697 1.4251009 1.5239608 1.5584783 1.5668106 1.5970498 1.6679340 1.7017807 1.7142228 1.7273551 1.7761978 1.7901419 1.8208295 1.8539875 1.8631761 1.8970362 1.9130561 1.9434440 1.9684346 1.9783160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4838.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1707.812 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 893.317 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.414 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.07143 0.32143 0.33333 257 MATRIX SIZE 955 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833273 -3.4822440 -3.4808821 -3.4798072 -3.4730246 -3.4725006 -2.0988286 -2.0987009 -2.0980323 -2.0980217 -2.0979357 -2.0979251 -2.0978390 -2.0978032 -2.0965689 -2.0965294 -2.0846613 -2.0822997 -1.3137902 -1.2961752 -0.7712015 -0.7706425 -0.7635829 -0.7613332 -0.7609615 -0.7484062 -0.3648134 -0.3121498 0.0242559 0.0351107 0.0459569 0.0484050 0.0697775 0.0950628 0.1372079 0.1594467 0.2130699 0.2169925 0.2219102 0.2520557 0.2862586 0.3420316 0.3622065 0.3634306 0.3680309 0.3820954 0.4988337 0.5046758 0.5404350 0.5777123 0.7162645 0.7595496 0.7781980 0.8115395 0.8376474 0.8539552 0.8607387 0.8974443 0.9062621 0.9243872 0.9628489 0.9737538 1.0352388 1.0405510 1.1171353 1.1451680 1.1564962 1.1831194 1.2322214 1.2769343 1.3034764 1.3353376 1.3916610 1.4015299 1.4268971 1.5129862 1.5350303 1.5539694 1.5827917 1.6744993 1.7011649 1.7115824 1.7282406 1.7639014 1.7812410 1.8161238 1.8571665 1.8686803 1.8912303 1.9235313 1.9571767 1.9702227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7054.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1693.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1026.170 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.701 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.7 K= 0.07143 0.32143 0.41667 258 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833265 -3.4822438 -3.4808813 -3.4798071 -3.4730232 -3.4725000 -2.0988193 -2.0986919 -2.0980147 -2.0979980 -2.0979206 -2.0979193 -2.0978302 -2.0977868 -2.0965479 -2.0965143 -2.0846601 -2.0823001 -1.3137900 -1.2961749 -0.7712231 -0.7705980 -0.7635789 -0.7613653 -0.7609572 -0.7483957 -0.3647550 -0.3122005 0.0241831 0.0355206 0.0459706 0.0485774 0.0693273 0.0949525 0.1369950 0.1584480 0.2136605 0.2173163 0.2221061 0.2520783 0.2862484 0.3421477 0.3622033 0.3633770 0.3680523 0.3818919 0.4990687 0.5063524 0.5409227 0.5780894 0.7154586 0.7587441 0.7773092 0.8114613 0.8347705 0.8584132 0.8648795 0.8912553 0.9073417 0.9200726 0.9628239 0.9692850 1.0327189 1.0395612 1.1182659 1.1434662 1.1565566 1.1906557 1.2329738 1.2870043 1.3124030 1.3448752 1.3819334 1.4228043 1.4358149 1.4936974 1.5090866 1.5465015 1.5773151 1.6801217 1.7019413 1.7077650 1.7312988 1.7563769 1.7705565 1.8132552 1.8596528 1.8695982 1.8870345 1.9324365 1.9679158 1.9742556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1628.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 627.104 Mflops Seclr4(Backtransform (CPU)) : 0.080 257.288 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 2.5 K= 0.07143 0.32143 0.50000 259 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4833265 -3.4822437 -3.4808812 -3.4798074 -3.4730232 -3.4724996 -2.0988195 -2.0986936 -2.0980205 -2.0979914 -2.0979232 -2.0979219 -2.0978200 -2.0977916 -2.0965491 -2.0964996 -2.0846597 -2.0823005 -1.3137900 -1.2961749 -0.7712311 -0.7705835 -0.7635786 -0.7613777 -0.7609563 -0.7483927 -0.3647335 -0.3122192 0.0241562 0.0356714 0.0459745 0.0486454 0.0691554 0.0949120 0.1369184 0.1580914 0.2138249 0.2174816 0.2221732 0.2520840 0.2862431 0.3421899 0.3622016 0.3633572 0.3680591 0.3818147 0.4991530 0.5069921 0.5410712 0.5782370 0.7151571 0.7584515 0.7770023 0.8114234 0.8334379 0.8588581 0.8703455 0.8862304 0.9080195 0.9184967 0.9626892 0.9676036 1.0312814 1.0402153 1.1186972 1.1423830 1.1565143 1.1936446 1.2331240 1.2910419 1.3141045 1.3534440 1.3741153 1.4351507 1.4440796 1.4810496 1.4953368 1.5434944 1.5764248 1.6824604 1.7030683 1.7053402 1.7324838 1.7568081 1.7633017 1.8122394 1.8604352 1.8694988 1.8856895 1.9359391 1.9712696 1.9763507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 692.508 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.068 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.35714 0.00000 260 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4831382 -3.4819860 -3.4811441 -3.4799997 -3.4729747 -3.4725463 -2.0988016 -2.0986931 -2.0980507 -2.0980227 -2.0979349 -2.0979165 -2.0978389 -2.0977823 -2.0965419 -2.0965368 -2.0842677 -2.0823386 -1.3125809 -1.2982384 -0.7715284 -0.7705815 -0.7639252 -0.7612801 -0.7605680 -0.7498158 -0.3574883 -0.3133103 0.0272365 0.0359743 0.0457325 0.0525809 0.0666162 0.0916757 0.1335591 0.1544952 0.2155092 0.2195237 0.2246602 0.2478427 0.2929023 0.3375210 0.3566588 0.3602289 0.3630177 0.3786799 0.4963182 0.5044700 0.5358442 0.5706129 0.7218702 0.7623198 0.7782987 0.8113694 0.8250821 0.8550832 0.8753758 0.8889527 0.9218350 0.9512808 0.9637592 0.9792536 1.0454738 1.0844229 1.1078165 1.1232999 1.1720357 1.1817201 1.2103583 1.2176789 1.2782506 1.3360183 1.3623676 1.4174232 1.4370285 1.5425086 1.5605180 1.6120872 1.6168074 1.6708538 1.6895312 1.7281703 1.7441472 1.7925495 1.8083108 1.8206686 1.8218281 1.8531889 1.8601554 1.8902404 1.9485212 1.9762612 1.9989103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 571.583 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.831 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.35714 0.08333 261 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4831384 -3.4819867 -3.4811449 -3.4799999 -3.4729755 -3.4725459 -2.0988131 -2.0986911 -2.0980424 -2.0980360 -2.0979413 -2.0979247 -2.0978350 -2.0978019 -2.0965381 -2.0965322 -2.0842677 -2.0823388 -1.3125810 -1.2982386 -0.7715079 -0.7705912 -0.7639267 -0.7612797 -0.7605801 -0.7498175 -0.3574613 -0.3133312 0.0272005 0.0361308 0.0457522 0.0526187 0.0664493 0.0916066 0.1335305 0.1541950 0.2157125 0.2195596 0.2247391 0.2478539 0.2928936 0.3375569 0.3566547 0.3601929 0.3630182 0.3785901 0.4968087 0.5045703 0.5361661 0.5706996 0.7214779 0.7621800 0.7782207 0.8108560 0.8265652 0.8544541 0.8746667 0.8890174 0.9200614 0.9501751 0.9634176 0.9809841 1.0440532 1.0747990 1.1143033 1.1247524 1.1726962 1.1813411 1.2174728 1.2195594 1.2794339 1.3386050 1.3624444 1.4164066 1.4355486 1.5406972 1.5595912 1.6071012 1.6092491 1.6745532 1.6914245 1.7276061 1.7424987 1.7915428 1.8081977 1.8168472 1.8264374 1.8477954 1.8672008 1.8992218 1.9473798 1.9702283 1.9878442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1473.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 831.796 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.354 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.07143 0.35714 0.16667 262 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4831384 -3.4819867 -3.4811449 -3.4799997 -3.4729743 -3.4725461 -2.0988120 -2.0986902 -2.0980383 -2.0980342 -2.0979413 -2.0979241 -2.0978298 -2.0978021 -2.0965347 -2.0965110 -2.0842672 -2.0823394 -1.3125811 -1.2982386 -0.7714535 -0.7706172 -0.7639265 -0.7612758 -0.7606109 -0.7498196 -0.3573886 -0.3133886 0.0271043 0.0365702 0.0458038 0.0527343 0.0659743 0.0914201 0.1334585 0.1533879 0.2161915 0.2197413 0.2249569 0.2478906 0.2928776 0.3376556 0.3566511 0.3601012 0.3630202 0.3783517 0.4981901 0.5048519 0.5370382 0.5709503 0.7204076 0.7618194 0.7779856 0.8100339 0.8297218 0.8532294 0.8723383 0.8894250 0.9161491 0.9471073 0.9632768 0.9834339 1.0403352 1.0610114 1.1134758 1.1373080 1.1742796 1.1809110 1.2213175 1.2380233 1.2831105 1.3455293 1.3636465 1.4143693 1.4308929 1.5352386 1.5559534 1.5847372 1.6019892 1.6823063 1.6941246 1.7267004 1.7393010 1.7902576 1.8068575 1.8130689 1.8312710 1.8379724 1.8850943 1.9169536 1.9433555 1.9590489 1.9728753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 573.390 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.157 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.35714 0.25000 263 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4831381 -3.4819865 -3.4811448 -3.4800003 -3.4729745 -3.4725465 -2.0988047 -2.0986968 -2.0980401 -2.0980309 -2.0979410 -2.0979324 -2.0978330 -2.0978016 -2.0965516 -2.0965115 -2.0842660 -2.0823404 -1.3125813 -1.2982384 -0.7713722 -0.7706607 -0.7639294 -0.7612701 -0.7606545 -0.7498238 -0.3572892 -0.3134677 0.0269730 0.0371915 0.0458715 0.0529225 0.0652655 0.0911679 0.1333743 0.1523107 0.2166314 0.2201808 0.2252433 0.2479332 0.2928538 0.3377913 0.3566449 0.3599788 0.3630207 0.3780090 0.5001510 0.5052283 0.5381853 0.5713121 0.7189459 0.7613755 0.7776088 0.8096475 0.8316685 0.8537237 0.8684153 0.8905086 0.9117208 0.9434162 0.9628572 0.9832733 1.0370088 1.0496036 1.1121882 1.1489978 1.1742595 1.1839456 1.2251308 1.2614534 1.2897760 1.3510922 1.3717656 1.4128183 1.4239374 1.5254448 1.5473110 1.5568240 1.5953465 1.6907894 1.6961831 1.7257233 1.7363100 1.7893772 1.8023938 1.8095052 1.8241632 1.8426101 1.9016409 1.9222922 1.9428202 1.9592795 1.9736292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 921.909 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.831 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.07143 0.35714 0.33333 264 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4831381 -3.4819863 -3.4811446 -3.4800004 -3.4729744 -3.4725464 -2.0988078 -2.0986944 -2.0980379 -2.0980250 -2.0979405 -2.0979299 -2.0978319 -2.0978033 -2.0965481 -2.0965190 -2.0842653 -2.0823411 -1.3125811 -1.2982386 -0.7712771 -0.7707173 -0.7639319 -0.7612638 -0.7606995 -0.7498260 -0.3571892 -0.3135471 0.0268436 0.0378392 0.0459357 0.0531599 0.0644744 0.0909214 0.1333068 0.1512584 0.2168492 0.2208310 0.2255085 0.2479731 0.2928319 0.3379344 0.3566373 0.3598553 0.3630281 0.3776600 0.5022080 0.5056020 0.5392689 0.5717054 0.7174703 0.7609997 0.7771822 0.8097623 0.8304982 0.8576750 0.8649193 0.8909684 0.9074510 0.9402620 0.9616891 0.9805344 1.0359871 1.0415038 1.1128406 1.1547578 1.1720658 1.1920373 1.2277516 1.2828998 1.2993087 1.3518746 1.3903631 1.4056476 1.4247909 1.5081370 1.5282789 1.5351520 1.5929456 1.6956479 1.7027024 1.7235667 1.7334132 1.7875084 1.7953305 1.8044818 1.8220170 1.8480311 1.9068716 1.9110793 1.9538257 1.9721914 1.9952998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4748.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 572.643 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.138 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.35714 0.41667 265 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4831385 -3.4819865 -3.4811440 -3.4800001 -3.4729739 -3.4725474 -2.0988031 -2.0986912 -2.0980379 -2.0980261 -2.0979402 -2.0979316 -2.0978342 -2.0977920 -2.0965473 -2.0965159 -2.0842647 -2.0823418 -1.3125815 -1.2982386 -0.7711898 -0.7707772 -0.7639331 -0.7612576 -0.7607318 -0.7498290 -0.3571158 -0.3136051 0.0267496 0.0383331 0.0459786 0.0533771 0.0638298 0.0907448 0.1332673 0.1505017 0.2169074 0.2214031 0.2256877 0.2480004 0.2928174 0.3380383 0.3566362 0.3597657 0.3630322 0.3774012 0.5037795 0.5058696 0.5400136 0.5720154 0.7163804 0.7607722 0.7768428 0.8100779 0.8281253 0.8589973 0.8682924 0.8874780 0.9053262 0.9382177 0.9604013 0.9775830 1.0341995 1.0389759 1.1142765 1.1558188 1.1701747 1.2009779 1.2279591 1.2967958 1.3091361 1.3539631 1.3916934 1.4152499 1.4363739 1.4834325 1.5015568 1.5264897 1.5935076 1.6993845 1.7098216 1.7209128 1.7297555 1.7849576 1.7890565 1.8012171 1.8239612 1.8505503 1.8931446 1.9160116 1.9643909 1.9888054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 890.193 Mflops Seclr4(Backtransform (CPU)) : 0.090 227.735 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.07143 0.35714 0.50000 266 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4831385 -3.4819863 -3.4811437 -3.4799994 -3.4729732 -3.4725471 -2.0987959 -2.0986865 -2.0980353 -2.0980232 -2.0979413 -2.0979273 -2.0978144 -2.0977849 -2.0965392 -2.0964983 -2.0842644 -2.0823421 -1.3125811 -1.2982385 -0.7711494 -0.7708073 -0.7639327 -0.7612537 -0.7607425 -0.7498297 -0.3570887 -0.3136265 0.0267155 0.0385179 0.0459938 0.0534693 0.0635770 0.0906814 0.1332560 0.1502276 0.2169158 0.2216303 0.2257508 0.2480090 0.2928174 0.3380796 0.3566369 0.3597392 0.3630360 0.3773083 0.5043761 0.5059665 0.5402764 0.5721383 0.7159823 0.7606980 0.7767156 0.8102427 0.8270393 0.8583187 0.8739308 0.8825780 0.9051631 0.9375172 0.9598600 0.9763758 1.0328112 1.0391717 1.1150267 1.1555419 1.1695854 1.2051471 1.2273066 1.3011938 1.3133940 1.3573431 1.3838539 1.4350469 1.4413481 1.4693934 1.4850573 1.5235748 1.5941198 1.7016079 1.7120681 1.7208094 1.7269753 1.7841353 1.7863301 1.8004460 1.8251822 1.8511670 1.8876910 1.9178258 1.9691584 1.9981304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3572.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 577.357 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.575 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.39286 0.00000 267 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4829295 -3.4817236 -3.4814127 -3.4802114 -3.4729230 -3.4725968 -2.0987770 -2.0986881 -2.0980689 -2.0980551 -2.0979457 -2.0979356 -2.0978396 -2.0977980 -2.0965386 -2.0965379 -2.0838894 -2.0824218 -1.3112188 -1.3003156 -0.7717531 -0.7703176 -0.7642115 -0.7616590 -0.7597274 -0.7513637 -0.3498720 -0.3156653 0.0301963 0.0385528 0.0450409 0.0574078 0.0617300 0.0873125 0.1302422 0.1460342 0.2198575 0.2242526 0.2282701 0.2440438 0.2996819 0.3332232 0.3515523 0.3557843 0.3603254 0.3742235 0.4962586 0.5094412 0.5343564 0.5643113 0.7263412 0.7598888 0.7758278 0.8052823 0.8270714 0.8539351 0.8835897 0.8853731 0.9294498 0.9453033 0.9824576 0.9830102 1.0356381 1.0880677 1.1107955 1.1217686 1.1826538 1.1884518 1.1963599 1.2103674 1.3018344 1.3428596 1.3641670 1.4288640 1.4604357 1.5382958 1.5572706 1.6019822 1.6089309 1.6444502 1.7125495 1.7393677 1.7430313 1.7612848 1.7911318 1.8023396 1.8212675 1.8422525 1.8812004 1.8992149 1.9664919 1.9931550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4718.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1544.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 905.897 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.266 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.07143 0.39286 0.08333 268 MATRIX SIZE 947 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4829297 -3.4817234 -3.4814123 -3.4802118 -3.4729222 -3.4725957 -2.0987869 -2.0986889 -2.0980669 -2.0980445 -2.0979453 -2.0979304 -2.0978257 -2.0978019 -2.0965260 -2.0965152 -2.0838893 -2.0824219 -1.3112189 -1.3003157 -0.7717330 -0.7703228 -0.7642135 -0.7616581 -0.7597378 -0.7513653 -0.3498437 -0.3156829 0.0301532 0.0386959 0.0450740 0.0574093 0.0615737 0.0872278 0.1302626 0.1458557 0.2198649 0.2243886 0.2283400 0.2440612 0.2996776 0.3332581 0.3515515 0.3557705 0.3603019 0.3741313 0.4967364 0.5095782 0.5346484 0.5644064 0.7259702 0.7600131 0.7759139 0.8052984 0.8272360 0.8536625 0.8822391 0.8856780 0.9272191 0.9451756 0.9802030 0.9861596 1.0350171 1.0797707 1.1128298 1.1249576 1.1841356 1.1849727 1.2085223 1.2115943 1.3022072 1.3454920 1.3643322 1.4271143 1.4587128 1.5359012 1.5548324 1.5918739 1.6079158 1.6507824 1.7131701 1.7365071 1.7445647 1.7610932 1.7884156 1.8049162 1.8238440 1.8478402 1.8748059 1.9089961 1.9634234 1.9802293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1534.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 548.884 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.628 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.07143 0.39286 0.16667 269 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4829296 -3.4817229 -3.4814123 -3.4802119 -3.4729222 -3.4725960 -2.0987790 -2.0986847 -2.0980488 -2.0980442 -2.0979427 -2.0979277 -2.0978227 -2.0978047 -2.0965301 -2.0965052 -2.0838885 -2.0824223 -1.3112190 -1.3003156 -0.7716751 -0.7703391 -0.7642163 -0.7616550 -0.7597674 -0.7513782 -0.3497662 -0.3157319 0.0300333 0.0391021 0.0451603 0.0574204 0.0611221 0.0869995 0.1303250 0.1453680 0.2198580 0.2247753 0.2285334 0.2441083 0.2996616 0.3333425 0.3515531 0.3557284 0.3602208 0.3738712 0.4980516 0.5099490 0.5354439 0.5646639 0.7249743 0.7603364 0.7761138 0.8054866 0.8271335 0.8533445 0.8782576 0.8868363 0.9221946 0.9445615 0.9783050 0.9888783 1.0334477 1.0666547 1.1091864 1.1366383 1.1833621 1.1883840 1.2149665 1.2306653 1.3037791 1.3535966 1.3648260 1.4230677 1.4532985 1.5291602 1.5465629 1.5705133 1.6060878 1.6617746 1.7128944 1.7331020 1.7448762 1.7631304 1.7844765 1.8081627 1.8311163 1.8501731 1.8775827 1.9250389 1.9547300 1.9654887 1.9910356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 904.551 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.354 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.07143 0.39286 0.25000 270 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4829293 -3.4817232 -3.4814120 -3.4802116 -3.4729218 -3.4725965 -2.0987741 -2.0986847 -2.0980471 -2.0980377 -2.0979393 -2.0979245 -2.0978223 -2.0978006 -2.0965384 -2.0965004 -2.0838879 -2.0824228 -1.3112190 -1.3003156 -0.7715948 -0.7703655 -0.7642230 -0.7616510 -0.7598092 -0.7513949 -0.3496607 -0.3157992 0.0298681 0.0396975 0.0452752 0.0574594 0.0604339 0.0866957 0.1304257 0.1446984 0.2198122 0.2253435 0.2287842 0.2441664 0.2996406 0.3334578 0.3515527 0.3556693 0.3601161 0.3735113 0.4998906 0.5104438 0.5365251 0.5650216 0.7236798 0.7607843 0.7762853 0.8061414 0.8255150 0.8539535 0.8731309 0.8886178 0.9164591 0.9434947 0.9760331 0.9893753 1.0319706 1.0549338 1.1075558 1.1476621 1.1837726 1.1927510 1.2199706 1.2550457 1.3077093 1.3635256 1.3693151 1.4201853 1.4441546 1.5190405 1.5310484 1.5452039 1.6063394 1.6713424 1.7104831 1.7316466 1.7423102 1.7692410 1.7813097 1.8113843 1.8380213 1.8429076 1.8919161 1.9406021 1.9494054 1.9526710 1.9869085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 565.751 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.312 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.39286 0.33333 271 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4829293 -3.4817235 -3.4814114 -3.4802113 -3.4729217 -3.4725963 -2.0987694 -2.0986790 -2.0980501 -2.0980325 -2.0979371 -2.0979245 -2.0978218 -2.0977967 -2.0965232 -2.0965041 -2.0838870 -2.0824235 -1.3112189 -1.3003156 -0.7715080 -0.7703977 -0.7642285 -0.7616464 -0.7598495 -0.7514111 -0.3495545 -0.3158672 0.0297029 0.0403459 0.0453872 0.0575636 0.0596226 0.0864005 0.1305486 0.1440228 0.2197383 0.2259504 0.2290169 0.2442222 0.2996198 0.3335756 0.3515571 0.3556060 0.3600191 0.3731488 0.5017836 0.5109257 0.5375970 0.5653941 0.7224576 0.7612511 0.7763591 0.8074907 0.8220777 0.8546517 0.8705572 0.8896479 0.9110416 0.9422722 0.9734562 0.9879692 1.0311941 1.0461434 1.1094104 1.1551633 1.1832348 1.1987163 1.2237778 1.2763490 1.3146742 1.3641714 1.3883969 1.4220554 1.4335485 1.5019925 1.5137323 1.5194752 1.6089236 1.6779290 1.7085558 1.7322533 1.7371234 1.7750568 1.7808648 1.8134011 1.8282178 1.8530682 1.8982506 1.9287074 1.9529010 1.9687863 1.9985132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3494.008 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1552.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 853.498 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.527 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.07143 0.39286 0.41667 272 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4829297 -3.4817235 -3.4814115 -3.4802108 -3.4729220 -3.4725974 -2.0987544 -2.0986814 -2.0980570 -2.0980420 -2.0979413 -2.0979190 -2.0978262 -2.0977981 -2.0965316 -2.0965046 -2.0838868 -2.0824244 -1.3112194 -1.3003157 -0.7714407 -0.7704256 -0.7642343 -0.7616429 -0.7598801 -0.7514255 -0.3494765 -0.3159173 0.0295813 0.0408604 0.0454656 0.0577883 0.0588344 0.0861908 0.1306515 0.1435229 0.2196704 0.2264121 0.2291744 0.2442581 0.2996055 0.3336607 0.3515570 0.3555577 0.3599453 0.3728802 0.5032039 0.5112725 0.5383705 0.5656777 0.7216037 0.7616052 0.7763535 0.8095281 0.8179783 0.8535048 0.8737535 0.8872675 0.9077690 0.9412462 0.9715430 0.9860909 1.0307461 1.0410525 1.1125905 1.1585365 1.1813606 1.2072966 1.2235231 1.2897773 1.3225049 1.3654737 1.4089575 1.4202392 1.4386012 1.4750683 1.4920255 1.5063893 1.6119672 1.6810737 1.7096486 1.7296561 1.7348877 1.7765295 1.7843059 1.8090708 1.8250407 1.8656663 1.8991057 1.9077246 1.9635015 1.9919726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 577.476 Mflops Seclr4(Backtransform (CPU)) : 0.110 183.523 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.07143 0.39286 0.50000 273 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4829302 -3.4817233 -3.4814115 -3.4802109 -3.4729211 -3.4725974 -2.0987559 -2.0986860 -2.0980461 -2.0980382 -2.0979446 -2.0979188 -2.0978215 -2.0977941 -2.0965247 -2.0964961 -2.0838866 -2.0824246 -1.3112195 -1.3003155 -0.7714139 -0.7704374 -0.7642348 -0.7616434 -0.7598919 -0.7514290 -0.3494478 -0.3159355 0.0295366 0.0410589 0.0454940 0.0581462 0.0582595 0.0861144 0.1306926 0.1433388 0.2196430 0.2265857 0.2292287 0.2442709 0.2995978 0.3336934 0.3515593 0.3555416 0.3599244 0.3727836 0.5037316 0.5113971 0.5386512 0.5657803 0.7212985 0.7617407 0.7763429 0.8112005 0.8154733 0.8526277 0.8788508 0.8826000 0.9070534 0.9408378 0.9708777 0.9852336 1.0305490 1.0394636 1.1141929 1.1592323 1.1804575 1.2132336 1.2208752 1.2940378 1.3258900 1.3675510 1.4074659 1.4412461 1.4415493 1.4584119 1.4738068 1.5034925 1.6132724 1.6818088 1.7114121 1.7262785 1.7355079 1.7770026 1.7861411 1.8051781 1.8255430 1.8766486 1.8905036 1.9022734 1.9683189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1529.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 747.762 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.733 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.42857 0.00000 274 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4827025 -3.4816816 -3.4814584 -3.4804395 -3.4728691 -3.4726488 -2.0987312 -2.0986885 -2.0980783 -2.0980602 -2.0979352 -2.0979213 -2.0978338 -2.0977988 -2.0965328 -2.0965254 -2.0835385 -2.0825503 -1.3097058 -1.3023671 -0.7716992 -0.7702996 -0.7642037 -0.7621301 -0.7587052 -0.7529916 -0.3424385 -0.3190871 0.0333491 0.0413302 0.0437661 0.0568759 0.0623217 0.0825295 0.1285518 0.1391081 0.2228426 0.2297933 0.2305952 0.2409484 0.3064606 0.3287648 0.3474443 0.3508667 0.3598295 0.3698833 0.4981318 0.5111469 0.5351010 0.5577774 0.7325997 0.7565399 0.7751190 0.7967331 0.8300256 0.8509546 0.8826510 0.8921555 0.9358020 0.9410689 0.9879399 1.0007052 1.0287894 1.0927281 1.1079856 1.1102256 1.1843808 1.1931827 1.1946638 1.2032542 1.3209219 1.3579384 1.3676721 1.4443142 1.4918110 1.5240196 1.5503046 1.5865636 1.5922749 1.6413172 1.7061101 1.7332973 1.7383710 1.7504125 1.7861461 1.7942780 1.8237292 1.8292103 1.8995507 1.9007783 1.9888178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1514.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 566.828 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.830 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.42857 0.08333 275 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4827028 -3.4816814 -3.4814577 -3.4804397 -3.4728686 -3.4726481 -2.0987308 -2.0986864 -2.0980766 -2.0980615 -2.0979352 -2.0979170 -2.0978181 -2.0978115 -2.0965175 -2.0965100 -2.0835385 -2.0825502 -1.3097059 -1.3023670 -0.7716803 -0.7702982 -0.7642056 -0.7621296 -0.7587157 -0.7529977 -0.3424126 -0.3190973 0.0333034 0.0414071 0.0438252 0.0566707 0.0623649 0.0824460 0.1286016 0.1390286 0.2228194 0.2298810 0.2306578 0.2409778 0.3064570 0.3287894 0.3474510 0.3508640 0.3597847 0.3697947 0.4985612 0.5113478 0.5353247 0.5578778 0.7323553 0.7568286 0.7752829 0.7969327 0.8294625 0.8506080 0.8821932 0.8915815 0.9332643 0.9410216 0.9889193 1.0005308 1.0285610 1.0841079 1.1068612 1.1168383 1.1842011 1.1924338 1.2043011 1.2066369 1.3214396 1.3570502 1.3708905 1.4417650 1.4903494 1.5214071 1.5479538 1.5734756 1.5975310 1.6440263 1.7050928 1.7316785 1.7410525 1.7525892 1.7810851 1.8001009 1.8241368 1.8356074 1.8882245 1.9138844 1.9823721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1524.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 703.196 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.527 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.42857 0.16667 276 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4827034 -3.4816808 -3.4814582 -3.4804397 -3.4728681 -3.4726490 -2.0987349 -2.0986937 -2.0980715 -2.0980592 -2.0979384 -2.0979227 -2.0978278 -2.0978126 -2.0965202 -2.0965140 -2.0835384 -2.0825508 -1.3097060 -1.3023673 -0.7716305 -0.7702976 -0.7642129 -0.7621310 -0.7587466 -0.7530180 -0.3423424 -0.3191258 0.0331728 0.0416481 0.0439707 0.0561075 0.0624642 0.0822225 0.1287436 0.1388076 0.2227496 0.2301208 0.2308223 0.2410523 0.3064431 0.3288486 0.3474544 0.3508465 0.3596549 0.3695460 0.4997450 0.5118869 0.5359316 0.5581495 0.7317315 0.7576250 0.7756579 0.7975163 0.8276023 0.8497389 0.8804705 0.8907599 0.9276928 0.9403220 0.9906759 0.9993944 1.0279462 1.0708847 1.1036085 1.1283245 1.1847304 1.1982599 1.2082890 1.2255655 1.3240574 1.3571290 1.3782699 1.4350598 1.4859021 1.5141487 1.5392761 1.5532237 1.5992580 1.6504791 1.7013068 1.7289542 1.7462078 1.7593881 1.7737662 1.8069318 1.8319980 1.8455055 1.8815762 1.9277544 1.9689848 1.9925842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1538.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 565.023 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.07143 0.42857 0.25000 277 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4827030 -3.4816805 -3.4814579 -3.4804396 -3.4728680 -3.4726489 -2.0987314 -2.0986858 -2.0980603 -2.0980437 -2.0979369 -2.0979218 -2.0978232 -2.0978104 -2.0965302 -2.0965022 -2.0835375 -2.0825511 -1.3097060 -1.3023673 -0.7715579 -0.7702976 -0.7642228 -0.7621290 -0.7587882 -0.7530448 -0.3422454 -0.3191652 0.0329863 0.0420581 0.0441418 0.0553187 0.0625713 0.0819265 0.1289521 0.1384939 0.2226549 0.2304652 0.2310400 0.2411560 0.3064264 0.3289312 0.3474614 0.3508248 0.3594794 0.3692067 0.5013862 0.5126106 0.5367779 0.5585263 0.7310322 0.7587676 0.7760257 0.7984494 0.8242863 0.8485257 0.8780114 0.8908876 0.9214160 0.9388799 0.9914718 0.9970865 1.0271487 1.0583821 1.1044564 1.1391656 1.1867096 1.2024929 1.2152256 1.2453170 1.3311687 1.3606558 1.3883293 1.4273548 1.4782241 1.5036190 1.5217175 1.5323915 1.6000780 1.6572888 1.6953798 1.7283109 1.7488619 1.7620872 1.7744634 1.8138830 1.8424741 1.8484564 1.8876328 1.9412217 1.9603227 1.9790326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 570.151 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.364 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.07143 0.42857 0.33333 278 MATRIX SIZE 938 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4827030 -3.4816804 -3.4814581 -3.4804394 -3.4728678 -3.4726486 -2.0987314 -2.0986836 -2.0980569 -2.0980465 -2.0979405 -2.0979228 -2.0978169 -2.0977999 -2.0965115 -2.0965021 -2.0835368 -2.0825513 -1.3097061 -1.3023672 -0.7714844 -0.7703006 -0.7642330 -0.7621277 -0.7588286 -0.7530718 -0.3421484 -0.3192049 0.0327935 0.0425807 0.0442673 0.0544875 0.0626518 0.0816403 0.1291792 0.1381641 0.2225542 0.2308290 0.2312380 0.2412586 0.3064081 0.3290132 0.3474690 0.3508026 0.3593079 0.3688679 0.5030540 0.5133187 0.5376366 0.5589075 0.7304981 0.7599885 0.7762262 0.7996996 0.8199960 0.8467482 0.8773682 0.8911294 0.9156161 0.9370258 0.9906502 0.9948868 1.0264839 1.0483137 1.1092636 1.1482011 1.1882143 1.2052272 1.2210804 1.2607004 1.3435498 1.3676821 1.4003590 1.4242581 1.4663247 1.4926563 1.4994001 1.5109355 1.6012582 1.6623442 1.6901582 1.7300243 1.7472778 1.7593270 1.7815426 1.8231760 1.8369941 1.8598789 1.8980987 1.9545586 1.9596731 1.9656607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1505.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 563.222 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.796 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.42857 0.41667 279 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4827032 -3.4816809 -3.4814580 -3.4804393 -3.4728678 -3.4726490 -2.0987338 -2.0986881 -2.0980619 -2.0980441 -2.0979419 -2.0979232 -2.0978077 -2.0977965 -2.0965197 -2.0964976 -2.0835366 -2.0825520 -1.3097064 -1.3023674 -0.7714289 -0.7703055 -0.7642412 -0.7621276 -0.7588595 -0.7530925 -0.3420770 -0.3192345 0.0326485 0.0430728 0.0443041 0.0538339 0.0626970 0.0814369 0.1293584 0.1379108 0.2224781 0.2311143 0.2313617 0.2413291 0.3063958 0.3290721 0.3474727 0.3507870 0.3591839 0.3686183 0.5042940 0.5138270 0.5382729 0.5591900 0.7302141 0.7609422 0.7762789 0.8010579 0.8160582 0.8447662 0.8799909 0.8894006 0.9117640 0.9353479 0.9894004 0.9933626 1.0262841 1.0417358 1.1148849 1.1538748 1.1875347 1.2099856 1.2223335 1.2695613 1.3550963 1.3776935 1.4113004 1.4316577 1.4526838 1.4764373 1.4843330 1.4910550 1.6020484 1.6651769 1.6875693 1.7327418 1.7431281 1.7588171 1.7862099 1.8231546 1.8375277 1.8726444 1.9041026 1.9386658 1.9659527 1.9831051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1557.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 567.212 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.364 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.07143 0.42857 0.50000 280 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4827032 -3.4816804 -3.4814580 -3.4804393 -3.4728671 -3.4726494 -2.0987337 -2.0986897 -2.0980595 -2.0980441 -2.0979435 -2.0979200 -2.0978140 -2.0977936 -2.0965165 -2.0964969 -2.0835366 -2.0825524 -1.3097066 -1.3023672 -0.7714078 -0.7703072 -0.7642436 -0.7621275 -0.7588707 -0.7531001 -0.3420511 -0.3192451 0.0325951 0.0432948 0.0442905 0.0535830 0.0627110 0.0813637 0.1294274 0.1378157 0.2224494 0.2312303 0.2313974 0.2413551 0.3063916 0.3290959 0.3474751 0.3507812 0.3591384 0.3685268 0.5047540 0.5140118 0.5385108 0.5592942 0.7301351 0.7613030 0.7762819 0.8017670 0.8143418 0.8438825 0.8839597 0.8858324 0.9106282 0.9346368 0.9889282 0.9927383 1.0263444 1.0393927 1.1174435 1.1556486 1.1867677 1.2136860 1.2209577 1.2723525 1.3583710 1.3862505 1.4129358 1.4437605 1.4510312 1.4568692 1.4772314 1.4853094 1.6022594 1.6660809 1.6869422 1.7345099 1.7406989 1.7588610 1.7880255 1.8198052 1.8405271 1.8791797 1.9085590 1.9258731 1.9713424 1.9944495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 937 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3427.737 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1552.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 899.079 Mflops Seclr4(Backtransform (CPU)) : 0.090 219.492 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.07143 0.46429 0.00000 281 MATRIX SIZE 937 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4824612 -3.4819481 -3.4811931 -3.4806811 -3.4728141 -3.4727026 -2.0987030 -2.0986900 -2.0980820 -2.0980617 -2.0979188 -2.0979176 -2.0978144 -2.0978011 -2.0965277 -2.0965211 -2.0832241 -2.0827269 -1.3080490 -1.3043583 -0.7714187 -0.7705701 -0.7638526 -0.7626876 -0.7575080 -0.7546101 -0.3354301 -0.3235827 0.0365151 0.0418922 0.0444488 0.0522517 0.0673223 0.0775010 0.1285971 0.1338784 0.2257179 0.2305393 0.2342867 0.2389677 0.3129579 0.3240729 0.3449749 0.3468587 0.3607650 0.3660127 0.5013888 0.5091869 0.5389984 0.5511701 0.7397994 0.7522674 0.7765755 0.7878841 0.8342462 0.8455975 0.8859728 0.8936384 0.9393695 0.9397860 0.9939781 1.0066015 1.0373749 1.0855784 1.0977995 1.1071994 1.1861193 1.1959437 1.1968358 1.1969705 1.3300442 1.3483304 1.4114983 1.4630224 1.4976059 1.5103826 1.5444911 1.5723401 1.5809531 1.6558597 1.6634795 1.7139691 1.7563489 1.7611962 1.7803365 1.7876013 1.8230851 1.8268194 1.8985536 1.9067468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4599.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 574.956 Mflops Seclr4(Backtransform (CPU)) : 0.100 198.387 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.07143 0.46429 0.08333 282 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4824615 -3.4819480 -3.4811936 -3.4806810 -3.4728134 -3.4727024 -2.0987074 -2.0986930 -2.0980785 -2.0980710 -2.0979244 -2.0979196 -2.0978195 -2.0978099 -2.0965180 -2.0965087 -2.0832240 -2.0827270 -1.3080490 -1.3043586 -0.7714035 -0.7705639 -0.7638555 -0.7626886 -0.7575189 -0.7546186 -0.3354105 -0.3235828 0.0364794 0.0418734 0.0445194 0.0521143 0.0673188 0.0774356 0.1286543 0.1338728 0.2256954 0.2305490 0.2343620 0.2390140 0.3129536 0.3240838 0.3449765 0.3468571 0.3607099 0.3659305 0.5017620 0.5094488 0.5391562 0.5512790 0.7397517 0.7525728 0.7767560 0.7880756 0.8334559 0.8450045 0.8856764 0.8931057 0.9369944 0.9393351 0.9949849 1.0066872 1.0364742 1.0785864 1.1002439 1.1095141 1.1865739 1.1974896 1.1983020 1.2053335 1.3308811 1.3487750 1.4127845 1.4600934 1.4956410 1.5103777 1.5417169 1.5602327 1.5847045 1.6531008 1.6670798 1.7145871 1.7568516 1.7651406 1.7772516 1.7943097 1.8202682 1.8306721 1.8948803 1.9131117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 776.912 Mflops Seclr4(Backtransform (CPU)) : 0.110 183.134 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.46429 0.16667 283 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4824622 -3.4819477 -3.4811938 -3.4806812 -3.4728130 -3.4727031 -2.0987150 -2.0987008 -2.0980801 -2.0980742 -2.0979296 -2.0979216 -2.0978223 -2.0978173 -2.0965149 -2.0965068 -2.0832240 -2.0827272 -1.3080490 -1.3043587 -0.7713622 -0.7705460 -0.7638638 -0.7626923 -0.7575498 -0.7546444 -0.3353574 -0.3235835 0.0363718 0.0418507 0.0446968 0.0517298 0.0673090 0.0772586 0.1288126 0.1338527 0.2256352 0.2305767 0.2345617 0.2391394 0.3129480 0.3241162 0.3449809 0.3468518 0.3605464 0.3657071 0.5027887 0.5101659 0.5395984 0.5515778 0.7396978 0.7534539 0.7771646 0.7885467 0.8311392 0.8433326 0.8848025 0.8920374 0.9319846 0.9373229 0.9970842 1.0064926 1.0336780 1.0665240 1.1020062 1.1172728 1.1884630 1.2001868 1.2073222 1.2200710 1.3346532 1.3510537 1.4164958 1.4522670 1.4902870 1.5101584 1.5321297 1.5392613 1.5843295 1.6502575 1.6718960 1.7168509 1.7547014 1.7702170 1.7791099 1.8062900 1.8232174 1.8335463 1.8937531 1.9232331 1.9956670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1514.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 566.828 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.447 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.46429 0.25000 284 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4824620 -3.4819474 -3.4811936 -3.4806816 -3.4728136 -3.4727030 -2.0987201 -2.0986976 -2.0980722 -2.0980690 -2.0979306 -2.0979237 -2.0978229 -2.0978125 -2.0965243 -2.0965100 -2.0832239 -2.0827274 -1.3080493 -1.3043590 -0.7713042 -0.7705223 -0.7638762 -0.7626953 -0.7575923 -0.7546797 -0.3352842 -0.3235850 0.0362106 0.0418846 0.0449158 0.0511799 0.0672939 0.0770242 0.1290373 0.1338164 0.2255572 0.2306156 0.2348337 0.2393132 0.3129424 0.3241612 0.3449887 0.3468454 0.3603238 0.3654019 0.5042008 0.5111414 0.5402108 0.5519936 0.7398423 0.7548283 0.7774968 0.7890254 0.8276159 0.8408499 0.8837846 0.8914314 0.9261274 0.9343830 0.9988189 1.0054451 1.0297782 1.0545696 1.1067897 1.1270287 1.1913228 1.2027917 1.2175177 1.2349333 1.3443443 1.3573264 1.4222458 1.4421743 1.4824713 1.5082414 1.5120008 1.5197545 1.5801938 1.6471500 1.6767070 1.7208560 1.7522351 1.7623546 1.7927270 1.8144865 1.8316463 1.8409674 1.8998112 1.9346878 1.9864265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 935 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4541.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1542.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 672.758 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.413 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.46429 0.33333 285 MATRIX SIZE 935 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4824620 -3.4819472 -3.4811936 -3.4806804 -3.4728128 -3.4727029 -2.0987141 -2.0986908 -2.0980580 -2.0980510 -2.0979261 -2.0979199 -2.0978132 -2.0978001 -2.0965045 -2.0965000 -2.0832231 -2.0827274 -1.3080491 -1.3043590 -0.7712423 -0.7704977 -0.7638860 -0.7626974 -0.7576319 -0.7547141 -0.3352105 -0.3235864 0.0360350 0.0419839 0.0451203 0.0505950 0.0672763 0.0767995 0.1292724 0.1337677 0.2254772 0.2306561 0.2351100 0.2394877 0.3129392 0.3242069 0.3450005 0.3468455 0.3601085 0.3651041 0.5056303 0.5121120 0.5408381 0.5524121 0.7402533 0.7564630 0.7775442 0.7892750 0.8237184 0.8380231 0.8838437 0.8913368 0.9206069 0.9311862 0.9994904 1.0037794 1.0265438 1.0449347 1.1144267 1.1366811 1.1932779 1.2044034 1.2248352 1.2458045 1.3615286 1.3685487 1.4291827 1.4342911 1.4708123 1.4866983 1.4989568 1.5081442 1.5744751 1.6430896 1.6816236 1.7262351 1.7502701 1.7559942 1.7953942 1.8237602 1.8338658 1.8598825 1.9124589 1.9481097 1.9810678 1.9954370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 935 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4541.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1571.924 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 550.438 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.413 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.07143 0.46429 0.41667 286 MATRIX SIZE 935 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4824619 -3.4819480 -3.4811933 -3.4806806 -3.4728128 -3.4727022 -2.0987201 -2.0986960 -2.0980581 -2.0980454 -2.0979257 -2.0979221 -2.0978031 -2.0978022 -2.0965031 -2.0964923 -2.0832227 -2.0827276 -1.3080495 -1.3043589 -0.7711972 -0.7704826 -0.7638935 -0.7627001 -0.7576624 -0.7547399 -0.3351565 -0.3235878 0.0358985 0.0420967 0.0452673 0.0501350 0.0672620 0.0766389 0.1294522 0.1337225 0.2254164 0.2306841 0.2353102 0.2396128 0.3129332 0.3242398 0.3450052 0.3468434 0.3599506 0.3648862 0.5066855 0.5128166 0.5413062 0.5527199 0.7407449 0.7578674 0.7773725 0.7892261 0.8206672 0.8356810 0.8856536 0.8906942 0.9165652 0.9284900 0.9991583 1.0024999 1.0248358 1.0387651 1.1217546 1.1439128 1.1929239 1.2055211 1.2284816 1.2519212 1.3777175 1.3867636 1.4327215 1.4352337 1.4530485 1.4702301 1.4778309 1.5062275 1.5693346 1.6396645 1.6854668 1.7321382 1.7469642 1.7531200 1.7947150 1.8186912 1.8487589 1.8730714 1.9282342 1.9622638 1.9696120 1.9910071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1618.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 576.121 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.849 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.07143 0.46429 0.50000 287 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4824622 -3.4819478 -3.4811937 -3.4806807 -3.4728127 -3.4727034 -2.0987219 -2.0986959 -2.0980568 -2.0980557 -2.0979270 -2.0979250 -2.0978136 -2.0977942 -2.0965080 -2.0965058 -2.0832226 -2.0827275 -1.3080494 -1.3043591 -0.7711814 -0.7704770 -0.7638970 -0.7627015 -0.7576748 -0.7547496 -0.3351369 -0.3235883 0.0358466 0.0421459 0.0453221 0.0499582 0.0672556 0.0765812 0.1295188 0.1337038 0.2253923 0.2306938 0.2353832 0.2396564 0.3129303 0.3242524 0.3450061 0.3468414 0.3598919 0.3648027 0.5070705 0.5130719 0.5414784 0.5528321 0.7409711 0.7584351 0.7772635 0.7891379 0.8195141 0.8347633 0.8880442 0.8889785 0.9151087 0.9273845 0.9988043 1.0021074 1.0243634 1.0366409 1.1248761 1.1465999 1.1922030 1.2059782 1.2294897 1.2538846 1.3820014 1.4074838 1.4194313 1.4481827 1.4492405 1.4517966 1.4702036 1.5053329 1.5672488 1.6383616 1.6869346 1.7357381 1.7441711 1.7525810 1.7944234 1.8160829 1.8549145 1.8777953 1.9411998 1.9543241 1.9710083 1.9951440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1519.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 877.582 Mflops Seclr4(Backtransform (CPU)) : 0.090 221.841 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.07143 0.50000 0.00000 288 MATRIX SIZE 942 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4822094 -3.4822094 -3.4809337 -3.4809337 -3.4727582 -3.4727582 -2.0987100 -2.0987100 -2.0980762 -2.0980762 -2.0979197 -2.0979197 -2.0978109 -2.0978109 -2.0965307 -2.0965307 -2.0829522 -2.0829522 -1.3062607 -1.3062607 -0.7710014 -0.7710014 -0.7632952 -0.7632952 -0.7561356 -0.7561356 -0.3290787 -0.3290787 0.0394393 0.0394393 0.0480688 0.0480688 0.0723961 0.0723961 0.1303757 0.1303757 0.2284806 0.2284806 0.2372259 0.2372259 0.3188677 0.3188677 0.3447131 0.3447131 0.3628929 0.3628929 0.5053868 0.5053868 0.5447365 0.5447365 0.7466756 0.7466756 0.7807872 0.7807872 0.8396127 0.8396127 0.8906316 0.8906316 0.9401226 0.9401226 1.0008017 1.0008017 1.0603318 1.0603318 1.1027988 1.1027988 1.1906106 1.1906106 1.1975797 1.1975797 1.3385108 1.3385108 1.4605465 1.4605465 1.4841636 1.4841636 1.5593439 1.5593439 1.6093300 1.6093300 1.6890884 1.6890884 1.7710843 1.7710843 1.7745173 1.7745173 1.8253041 1.8253041 1.9027524 1.9027524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1538.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 709.901 Mflops Seclr4(Backtransform (CPU)) : 0.100 198.810 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.50000 0.08333 289 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4822091 -3.4822091 -3.4809335 -3.4809335 -3.4727580 -3.4727580 -2.0987021 -2.0987021 -2.0980800 -2.0980800 -2.0979214 -2.0979214 -2.0978185 -2.0978185 -2.0965169 -2.0965169 -2.0829522 -2.0829522 -1.3062605 -1.3062605 -0.7709895 -0.7709895 -0.7632966 -0.7632966 -0.7561455 -0.7561455 -0.3290682 -0.3290682 0.0394219 0.0394219 0.0480225 0.0480225 0.0723591 0.0723591 0.1304150 0.1304150 0.2284704 0.2284704 0.2372847 0.2372847 0.3188728 0.3188728 0.3447185 0.3447185 0.3628236 0.3628236 0.5057059 0.5057059 0.5448624 0.5448624 0.7468484 0.7468484 0.7809657 0.7809657 0.8388503 0.8388503 0.8902777 0.8902777 0.9386788 0.9386788 1.0014344 1.0014344 1.0578803 1.0578803 1.1037238 1.1037238 1.1914087 1.1914087 1.2025840 1.2025840 1.3393089 1.3393089 1.4603298 1.4603298 1.4826054 1.4826054 1.5536496 1.5536496 1.6086848 1.6086848 1.6906220 1.6906220 1.7693173 1.7693173 1.7810359 1.7810359 1.8242820 1.8242820 1.9046841 1.9046841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 696.673 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.784 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.50000 0.16667 290 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4822094 -3.4822094 -3.4809340 -3.4809340 -3.4727580 -3.4727580 -2.0987164 -2.0987164 -2.0980801 -2.0980801 -2.0979289 -2.0979289 -2.0978240 -2.0978240 -2.0965175 -2.0965175 -2.0829524 -2.0829524 -1.3062607 -1.3062607 -0.7709585 -0.7709585 -0.7633039 -0.7633039 -0.7561754 -0.7561754 -0.3290400 -0.3290400 0.0393732 0.0393732 0.0478940 0.0478940 0.0722576 0.0722576 0.1305217 0.1305217 0.2284401 0.2284401 0.2374402 0.2374402 0.3188791 0.3188791 0.3447200 0.3447200 0.3626306 0.3626306 0.5065743 0.5065743 0.5452112 0.5452112 0.7473880 0.7473880 0.7813539 0.7813539 0.8366765 0.8366765 0.8894425 0.8894425 0.9349887 0.9349887 1.0027392 1.0027392 1.0511889 1.0511889 1.1077269 1.1077269 1.1939922 1.1939922 1.2138620 1.2138620 1.3428030 1.3428030 1.4590382 1.4590382 1.4789892 1.4789892 1.5384934 1.5384934 1.6066442 1.6066442 1.6946204 1.6946204 1.7645395 1.7645395 1.7980929 1.7980929 1.8217422 1.8217422 1.9102127 1.9102127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1432.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 719.120 Mflops Seclr4(Backtransform (CPU)) : 0.090 220.900 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.07143 0.50000 0.25000 291 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4822092 -3.4822092 -3.4809339 -3.4809339 -3.4727580 -3.4727580 -2.0987157 -2.0987157 -2.0980674 -2.0980674 -2.0979266 -2.0979266 -2.0978165 -2.0978165 -2.0965092 -2.0965092 -2.0829523 -2.0829523 -1.3062608 -1.3062608 -0.7709151 -0.7709151 -0.7633113 -0.7633113 -0.7562146 -0.7562146 -0.3290014 -0.3290014 0.0393045 0.0393045 0.0477216 0.0477216 0.0721234 0.0721234 0.1306663 0.1306663 0.2284022 0.2284022 0.2376571 0.2376571 0.3188953 0.3188953 0.3447263 0.3447263 0.3623694 0.3623694 0.5077693 0.5077693 0.5456951 0.5456951 0.7483672 0.7483672 0.7816176 0.7816176 0.8334948 0.8334948 0.8887699 0.8887699 0.9303542 0.9303542 1.0037456 1.0037456 1.0428736 1.0428736 1.1152557 1.1152557 1.1971460 1.1971460 1.2254501 1.2254501 1.3516205 1.3516205 1.4552336 1.4552336 1.4757848 1.4757848 1.5180165 1.5180165 1.6026653 1.6026653 1.7000639 1.7000639 1.7591465 1.7591465 1.8123599 1.8123599 1.8262166 1.8262166 1.9193501 1.9193501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3438.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1650.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 948.613 Mflops Seclr4(Backtransform (CPU)) : 0.090 219.961 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.07143 0.50000 0.33333 292 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4822090 -3.4822090 -3.4809338 -3.4809338 -3.4727579 -3.4727579 -2.0987107 -2.0987107 -2.0980668 -2.0980668 -2.0979263 -2.0979263 -2.0978057 -2.0978057 -2.0965031 -2.0965031 -2.0829522 -2.0829522 -1.3062611 -1.3062611 -0.7708718 -0.7708718 -0.7633187 -0.7633187 -0.7562541 -0.7562541 -0.3289627 -0.3289627 0.0392328 0.0392328 0.0475519 0.0475519 0.0719935 0.0719935 0.1308091 0.1308091 0.2283633 0.2283633 0.2378739 0.2378739 0.3189111 0.3189111 0.3447326 0.3447326 0.3621095 0.3621095 0.5089657 0.5089657 0.5461880 0.5461880 0.7496806 0.7496806 0.7814909 0.7814909 0.8300734 0.8300734 0.8888202 0.8888202 0.9257489 0.9257489 1.0039628 1.0039628 1.0358173 1.0358173 1.1243832 1.1243832 1.1990579 1.1990579 1.2337295 1.2337295 1.3671446 1.3671446 1.4490637 1.4490637 1.4734228 1.4734228 1.4965200 1.4965200 1.5970499 1.5970499 1.7058554 1.7058554 1.7551168 1.7551168 1.8090731 1.8090731 1.8474742 1.8474742 1.9322802 1.9322802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1547.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 696.413 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.50000 0.41667 293 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4822092 -3.4822092 -3.4809333 -3.4809333 -3.4727575 -3.4727575 -2.0987098 -2.0987098 -2.0980552 -2.0980552 -2.0979256 -2.0979256 -2.0978034 -2.0978034 -2.0965009 -2.0965009 -2.0829517 -2.0829517 -1.3062611 -1.3062611 -0.7708381 -0.7708381 -0.7633242 -0.7633242 -0.7562830 -0.7562830 -0.3289342 -0.3289342 0.0391774 0.0391774 0.0474294 0.0474294 0.0719008 0.0719008 0.1309125 0.1309125 0.2283330 0.2283330 0.2380321 0.2380321 0.3189205 0.3189205 0.3447394 0.3447394 0.3619227 0.3619227 0.5098449 0.5098449 0.5465497 0.5465497 0.7509204 0.7509204 0.7810608 0.7810608 0.8274364 0.8274364 0.8895005 0.8895005 0.9221193 0.9221193 1.0036243 1.0036243 1.0315114 1.0315114 1.1321851 1.1321851 1.1990312 1.1990312 1.2383808 1.2383808 1.3862103 1.3862103 1.4427619 1.4427619 1.4663446 1.4663446 1.4824860 1.4824860 1.5919238 1.5919238 1.7104738 1.7104738 1.7530477 1.7530477 1.8047421 1.8047421 1.8647388 1.8647388 1.9487172 1.9487172 1.9936834 1.9936834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3904.885 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1547.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 705.399 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.502 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.07143 0.50000 0.50000 294 MATRIX SIZE 936 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4822094 -3.4822094 -3.4809331 -3.4809331 -3.4727580 -3.4727580 -2.0987093 -2.0987093 -2.0980542 -2.0980542 -2.0979233 -2.0979233 -2.0978111 -2.0978111 -2.0965127 -2.0965127 -2.0829515 -2.0829515 -1.3062610 -1.3062610 -0.7708253 -0.7708253 -0.7633264 -0.7633264 -0.7562944 -0.7562944 -0.3289239 -0.3289239 0.0391563 0.0391563 0.0473850 0.0473850 0.0718676 0.0718676 0.1309496 0.1309496 0.2283217 0.2283217 0.2380892 0.2380892 0.3189230 0.3189230 0.3447412 0.3447412 0.3618549 0.3618549 0.5101654 0.5101654 0.5466825 0.5466825 0.7514490 0.7514490 0.7808099 0.7808099 0.8264490 0.8264490 0.8899267 0.8899267 0.9206840 0.9206840 1.0033888 1.0033888 1.0301148 1.0301148 1.1353444 1.1353444 1.1985562 1.1985562 1.2399059 1.2399059 1.3971380 1.3971380 1.4390382 1.4390382 1.4588476 1.4588476 1.4801081 1.4801081 1.5898449 1.5898449 1.7122732 1.7122732 1.7524818 1.7524818 1.8029340 1.8029340 1.8712767 1.8712767 1.9619831 1.9619831 1.9802427 1.9802427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 682.859 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.575 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.10714 0.10714 0.00000 295 MATRIX SIZE 953 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4839620 -3.4833346 -3.4797669 -3.4791469 -3.4732202 -3.4723166 -2.0989162 -2.0987432 -2.0979485 -2.0979393 -2.0978472 -2.0978418 -2.0978264 -2.0977878 -2.0965481 -2.0965357 -2.0865530 -2.0824656 -1.3177887 -1.2872591 -0.7703504 -0.7651792 -0.7633884 -0.7610864 -0.7610719 -0.7460083 -0.3964569 -0.3142002 0.0158844 0.0222462 0.0272373 0.0418584 0.0923546 0.1099912 0.1483673 0.1822044 0.1952099 0.2113319 0.2475567 0.2597434 0.2724778 0.3563568 0.3873412 0.3927050 0.3939753 0.3982798 0.4572187 0.5302881 0.5699314 0.5823791 0.7151586 0.7391354 0.7499763 0.7807045 0.8445857 0.8614266 0.8704397 0.8972827 0.9070272 0.9218889 0.9815059 0.9844217 0.9853761 1.0338354 1.0824099 1.0940541 1.0948383 1.1633718 1.2302064 1.2749695 1.2841920 1.2872246 1.3669308 1.4447285 1.4576233 1.4642940 1.4675635 1.5475597 1.6051169 1.6474906 1.6847521 1.6968161 1.7444866 1.7623412 1.7858638 1.8139402 1.8248723 1.8617616 1.8779062 1.9387747 1.9610561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1547.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 568.099 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.227 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.10714 0.08333 296 MATRIX SIZE 959 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839616 -3.4833348 -3.4797678 -3.4791467 -3.4732215 -3.4723173 -2.0989225 -2.0987436 -2.0979545 -2.0979377 -2.0978661 -2.0978562 -2.0978296 -2.0977921 -2.0965806 -2.0965455 -2.0865529 -2.0824662 -1.3177890 -1.2872593 -0.7703793 -0.7651781 -0.7633655 -0.7611205 -0.7610723 -0.7459726 -0.3964942 -0.3141357 0.0158285 0.0219643 0.0272372 0.0418483 0.0924967 0.1100000 0.1488152 0.1813214 0.1958230 0.2112761 0.2476453 0.2597449 0.2724330 0.3564079 0.3873342 0.3929685 0.3939744 0.3984000 0.4572328 0.5290380 0.5693480 0.5837337 0.7162789 0.7404191 0.7507863 0.7797653 0.8413895 0.8592556 0.8703232 0.8988669 0.9076045 0.9216046 0.9794997 0.9815682 0.9894294 1.0334949 1.0842536 1.0919881 1.0947536 1.1619064 1.2339782 1.2744979 1.2752833 1.3007933 1.3699799 1.4465106 1.4531320 1.4682512 1.4700291 1.5433522 1.6058842 1.6453267 1.6776158 1.6918408 1.7437836 1.7558792 1.7860890 1.8167217 1.8260928 1.8564284 1.8882945 1.9432017 1.9520383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1537.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 920.176 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.414 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.10714 0.10714 0.16667 297 MATRIX SIZE 957 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839619 -3.4833347 -3.4797669 -3.4791459 -3.4732204 -3.4723178 -2.0988885 -2.0987431 -2.0979475 -2.0979269 -2.0978679 -2.0978562 -2.0978386 -2.0978004 -2.0965789 -2.0965397 -2.0865515 -2.0824671 -1.3177888 -1.2872585 -0.7704518 -0.7651754 -0.7632945 -0.7612036 -0.7610707 -0.7458701 -0.3965951 -0.3139588 0.0156504 0.0212371 0.0272369 0.0418233 0.0928804 0.1100234 0.1501108 0.1791021 0.1972382 0.2111347 0.2478854 0.2597534 0.2723182 0.3565617 0.3873440 0.3937206 0.3939676 0.3987562 0.4572697 0.5259721 0.5677857 0.5870462 0.7194616 0.7438977 0.7534745 0.7770865 0.8339675 0.8523899 0.8700303 0.9028044 0.9091869 0.9205021 0.9746677 0.9793887 0.9950613 1.0327140 1.0872132 1.0886124 1.0934769 1.1579364 1.2456362 1.2674096 1.2760606 1.3171411 1.3797637 1.4491374 1.4518518 1.4703730 1.4772340 1.5316203 1.6080809 1.6286110 1.6716242 1.6789217 1.7398328 1.7446817 1.7832578 1.8223895 1.8255327 1.8525855 1.8958768 1.9411308 1.9558541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1565.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 578.526 Mflops Seclr4(Backtransform (CPU)) : 0.090 234.050 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.10714 0.25000 298 MATRIX SIZE 957 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839617 -3.4833351 -3.4797664 -3.4791454 -3.4732197 -3.4723195 -2.0988805 -2.0987408 -2.0979561 -2.0979244 -2.0978747 -2.0978526 -2.0978387 -2.0977883 -2.0966015 -2.0965373 -2.0865503 -2.0824685 -1.3177889 -1.2872588 -0.7705526 -0.7651724 -0.7631946 -0.7613259 -0.7610725 -0.7457351 -0.3967324 -0.3137178 0.0153214 0.0203544 0.0272354 0.0417867 0.0933798 0.1100542 0.1520792 0.1762237 0.1988138 0.2109396 0.2482104 0.2597621 0.2721544 0.3567720 0.3873412 0.3939631 0.3947656 0.3992130 0.4573247 0.5224034 0.5657027 0.5908794 0.7241663 0.7483188 0.7587925 0.7730325 0.8251791 0.8424725 0.8688354 0.9071640 0.9113377 0.9182006 0.9694391 0.9780733 1.0017472 1.0318344 1.0803854 1.0914603 1.0937267 1.1521805 1.2604978 1.2675396 1.2769617 1.3312902 1.3959245 1.4487878 1.4601249 1.4743418 1.4815305 1.5150838 1.5975771 1.6110982 1.6539333 1.6805129 1.7332718 1.7372038 1.7776481 1.8171131 1.8237725 1.8509179 1.8889812 1.9399786 1.9751443 1.9979303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5879.827 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1729.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1031.549 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.227 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.10714 0.10714 0.33333 299 MATRIX SIZE 959 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839625 -3.4833350 -3.4797663 -3.4791455 -3.4732198 -3.4723202 -2.0988830 -2.0987295 -2.0979405 -2.0979261 -2.0978721 -2.0978696 -2.0978382 -2.0977901 -2.0966038 -2.0965380 -2.0865486 -2.0824700 -1.3177887 -1.2872588 -0.7706531 -0.7651717 -0.7630815 -0.7614564 -0.7610726 -0.7456013 -0.3968689 -0.3134772 0.0148686 0.0196233 0.0272351 0.0417523 0.0938532 0.1100839 0.1544254 0.1732095 0.2001409 0.2107509 0.2485330 0.2597746 0.2719839 0.3569891 0.3873376 0.3939581 0.3958568 0.3996109 0.4573708 0.5193599 0.5636757 0.5940945 0.7295685 0.7523129 0.7668437 0.7682435 0.8167610 0.8321006 0.8665344 0.9104499 0.9134712 0.9152154 0.9658183 0.9773893 1.0088330 1.0310735 1.0725777 1.0893838 1.0988687 1.1455735 1.2589789 1.2776668 1.2903327 1.3432517 1.4123739 1.4523166 1.4645421 1.4811896 1.4815142 1.5042300 1.5654822 1.6143086 1.6250877 1.6862429 1.7322861 1.7372246 1.7718177 1.8009063 1.8128021 1.8499211 1.8844483 1.9405578 1.9991973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4930.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1740.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 851.322 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.880 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.10714 0.10714 0.41667 300 MATRIX SIZE 961 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839623 -3.4833350 -3.4797664 -3.4791454 -3.4732199 -3.4723206 -2.0988823 -2.0987304 -2.0979410 -2.0979316 -2.0978945 -2.0978778 -2.0978357 -2.0977840 -2.0966043 -2.0965700 -2.0865475 -2.0824710 -1.3177887 -1.2872586 -0.7707263 -0.7651706 -0.7629884 -0.7615609 -0.7610730 -0.7455057 -0.3969687 -0.3133011 0.0144495 0.0191939 0.0272360 0.0417283 0.0941846 0.1101064 0.1566116 0.1706369 0.2010173 0.2106109 0.2487659 0.2597850 0.2718565 0.3571490 0.3873320 0.3939556 0.3967140 0.3998358 0.4574062 0.5173936 0.5622198 0.5961344 0.7344102 0.7552612 0.7638326 0.7754451 0.8100774 0.8235453 0.8639667 0.9116381 0.9133544 0.9150303 0.9641500 0.9770971 1.0149827 1.0305241 1.0657104 1.0878577 1.1033821 1.1396663 1.2573819 1.2780632 1.3106408 1.3577203 1.4161807 1.4564987 1.4589003 1.4764061 1.4888401 1.5212215 1.5395139 1.5904410 1.6167710 1.6872407 1.7428557 1.7454901 1.7674843 1.7811780 1.7925113 1.8495355 1.8851588 1.9404724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4945.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1854.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 802.051 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.361 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.10714 0.10714 0.50000 301 MATRIX SIZE 962 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4839628 -3.4833352 -3.4797666 -3.4791452 -3.4732197 -3.4723211 -2.0988805 -2.0987397 -2.0979386 -2.0979206 -2.0979010 -2.0978738 -2.0978504 -2.0977843 -2.0965942 -2.0965514 -2.0865471 -2.0824714 -1.3177886 -1.2872587 -0.7707529 -0.7651702 -0.7629522 -0.7616012 -0.7610732 -0.7454715 -0.3970052 -0.3132368 0.0142776 0.0190586 0.0272361 0.0417181 0.0943024 0.1101144 0.1576118 0.1695127 0.2013209 0.2105555 0.2488529 0.2597906 0.2718096 0.3572121 0.3873314 0.3939587 0.3970533 0.3998917 0.4574139 0.5167205 0.5616908 0.5968226 0.7365557 0.7564199 0.7618444 0.7797220 0.8071621 0.8199502 0.8627999 0.9111599 0.9134646 0.9155994 0.9637334 0.9770290 1.0176260 1.0303303 1.0627783 1.0872959 1.1054185 1.1370912 1.2568449 1.2781897 1.3178776 1.3702627 1.4078029 1.4534614 1.4648518 1.4709938 1.4942553 1.5273574 1.5535820 1.5543856 1.6176693 1.6867930 1.7545454 1.7582880 1.7621141 1.7681292 1.7775877 1.8494483 1.8860203 1.9401297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1638.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 622.402 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.229 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.6 K= 0.10714 0.14286 0.00000 302 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839666 -3.4831431 -3.4799627 -3.4791464 -3.4731988 -3.4723361 -2.0988999 -2.0987361 -2.0979616 -2.0979372 -2.0978625 -2.0978597 -2.0978387 -2.0977858 -2.0965406 -2.0965405 -2.0863100 -2.0824117 -1.3174244 -1.2883188 -0.7711144 -0.7646332 -0.7646310 -0.7614939 -0.7609095 -0.7455658 -0.3928555 -0.3132832 0.0157781 0.0239992 0.0304101 0.0428217 0.0879379 0.1099401 0.1504351 0.1843473 0.1930580 0.2125398 0.2378662 0.2623383 0.2705776 0.3559005 0.3846695 0.3881962 0.3918545 0.3922692 0.4604910 0.5323340 0.5538441 0.5786872 0.7245598 0.7484951 0.7583087 0.7982471 0.8332264 0.8621275 0.8638459 0.8965896 0.8987061 0.9290300 0.9827901 0.9832582 0.9913927 1.0401916 1.0860272 1.0963501 1.1067443 1.1531296 1.2347129 1.2670488 1.2765779 1.2868468 1.3738894 1.4401268 1.4471893 1.4793033 1.4878382 1.5631776 1.6027902 1.6540358 1.6830068 1.7115486 1.7509628 1.7694094 1.7773754 1.8132503 1.8237444 1.8720240 1.8754687 1.9208775 1.9543898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1550.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 575.954 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.051 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.14286 0.08333 303 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839666 -3.4831431 -3.4799618 -3.4791461 -3.4731991 -3.4723363 -2.0988951 -2.0987274 -2.0979583 -2.0979371 -2.0978683 -2.0978541 -2.0978348 -2.0977972 -2.0965552 -2.0965389 -2.0863097 -2.0824120 -1.3174243 -1.2883188 -0.7711438 -0.7646327 -0.7645999 -0.7614939 -0.7609373 -0.7455361 -0.3928831 -0.3132348 0.0157497 0.0237743 0.0304076 0.0428125 0.0880632 0.1099482 0.1507036 0.1831952 0.1940474 0.2124871 0.2379582 0.2623431 0.2705220 0.3559458 0.3846732 0.3882138 0.3917765 0.3926883 0.4605079 0.5311697 0.5538009 0.5796502 0.7256894 0.7497771 0.7590008 0.7974051 0.8304245 0.8602228 0.8634995 0.8973160 0.8996438 0.9289002 0.9773292 0.9851464 0.9927199 1.0408079 1.0880109 1.0951565 1.1066159 1.1516152 1.2371090 1.2634154 1.2774984 1.2949009 1.3767017 1.4383192 1.4495016 1.4808680 1.4893536 1.5587063 1.6034945 1.6540204 1.6753300 1.7055453 1.7467166 1.7615982 1.7759677 1.8175905 1.8285620 1.8664935 1.8859679 1.9256849 1.9483525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4213.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1638.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 592.788 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.968 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.14286 0.16667 304 MATRIX SIZE 960 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839667 -3.4831434 -3.4799621 -3.4791464 -3.4731992 -3.4723371 -2.0988999 -2.0987373 -2.0979704 -2.0979524 -2.0978868 -2.0978719 -2.0978437 -2.0977977 -2.0965849 -2.0965325 -2.0863090 -2.0824132 -1.3174244 -1.2883193 -0.7712242 -0.7646340 -0.7645196 -0.7614945 -0.7610137 -0.7454556 -0.3929581 -0.3131028 0.0156587 0.0231771 0.0304012 0.0427859 0.0883944 0.1099689 0.1514698 0.1806981 0.1960673 0.2123438 0.2382079 0.2623465 0.2703650 0.3560705 0.3846654 0.3882552 0.3918921 0.3934957 0.4605578 0.5284588 0.5532903 0.5822083 0.7289226 0.7530245 0.7614207 0.7950200 0.8236883 0.8540231 0.8626282 0.8981997 0.9030873 0.9283226 0.9704078 0.9817017 0.9982820 1.0419310 1.0884399 1.0959303 1.1061225 1.1479250 1.2446424 1.2598183 1.2779684 1.3115801 1.3855903 1.4361013 1.4546420 1.4829212 1.4944816 1.5461583 1.6055370 1.6435979 1.6617152 1.6954150 1.7349855 1.7495570 1.7704187 1.8222911 1.8360584 1.8616610 1.8985516 1.9338206 1.9463063 1.9922438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1603.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 649.705 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.297 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.10714 0.14286 0.25000 305 MATRIX SIZE 959 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839672 -3.4831430 -3.4799610 -3.4791461 -3.4731982 -3.4723391 -2.0988915 -2.0987357 -2.0979691 -2.0979417 -2.0978845 -2.0978611 -2.0978545 -2.0978002 -2.0966030 -2.0965363 -2.0863075 -2.0824147 -1.3174244 -1.2883191 -0.7713296 -0.7646315 -0.7644055 -0.7614954 -0.7611189 -0.7453488 -0.3930604 -0.3129222 0.0155044 0.0224071 0.0303969 0.0427488 0.0888348 0.1099965 0.1526102 0.1779034 0.1981156 0.2121540 0.2385439 0.2623602 0.2701519 0.3562429 0.3846638 0.3883166 0.3922542 0.3944032 0.4606235 0.5255309 0.5520825 0.5854595 0.7338782 0.7563523 0.7665755 0.7915863 0.8157826 0.8447026 0.8610113 0.8989427 0.9071605 0.9270104 0.9633489 0.9782590 1.0050451 1.0428897 1.0829434 1.1005883 1.1059768 1.1431834 1.2526287 1.2635492 1.2781234 1.3292412 1.4006944 1.4358795 1.4622001 1.4830806 1.5017316 1.5283015 1.6081738 1.6144607 1.6539176 1.6830154 1.7241048 1.7438676 1.7630003 1.8155190 1.8415424 1.8568432 1.8992234 1.9382591 1.9631501 1.9892586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4213.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1608.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 581.107 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.968 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.14286 0.33333 306 MATRIX SIZE 960 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839674 -3.4831428 -3.4799610 -3.4791459 -3.4731982 -3.4723393 -2.0988818 -2.0987413 -2.0979694 -2.0979406 -2.0978959 -2.0978774 -2.0978457 -2.0977896 -2.0966032 -2.0965472 -2.0863059 -2.0824160 -1.3174242 -1.2883190 -0.7714342 -0.7646292 -0.7642881 -0.7614923 -0.7612292 -0.7452411 -0.3931619 -0.3127418 0.0153053 0.0216963 0.0303949 0.0427142 0.0892591 0.1100244 0.1539018 0.1753440 0.1997767 0.2119729 0.2388772 0.2623704 0.2699290 0.3564225 0.3846597 0.3883682 0.3927348 0.3951656 0.4606933 0.5232197 0.5505860 0.5884058 0.7399031 0.7581302 0.7740409 0.7882927 0.8085948 0.8347445 0.8585135 0.8997649 0.9089109 0.9255169 0.9585392 0.9760413 1.0116253 1.0437998 1.0762049 1.1013446 1.1097053 1.1375682 1.2524636 1.2775665 1.2807557 1.3456150 1.4175030 1.4379489 1.4704044 1.4799903 1.5077704 1.5148028 1.5845093 1.6109630 1.6317018 1.6740577 1.7227600 1.7477914 1.7563540 1.7982332 1.8358231 1.8556363 1.8954046 1.9406251 1.9846618 1.9970647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1584.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 827.509 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.792 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.10714 0.14286 0.41667 307 MATRIX SIZE 961 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839672 -3.4831426 -3.4799611 -3.4791456 -3.4731984 -3.4723395 -2.0988735 -2.0987412 -2.0979684 -2.0979375 -2.0979059 -2.0978850 -2.0978517 -2.0977867 -2.0965984 -2.0965728 -2.0863047 -2.0824171 -1.3174241 -1.2883186 -0.7715104 -0.7646271 -0.7641994 -0.7614849 -0.7613177 -0.7451646 -0.3932362 -0.3126099 0.0151261 0.0212196 0.0303951 0.0426892 0.0895604 0.1100450 0.1549884 0.1734780 0.2008472 0.2118408 0.2391157 0.2623802 0.2697639 0.3565573 0.3846572 0.3884004 0.3931568 0.3956423 0.4607443 0.5218304 0.5493875 0.5903740 0.7460266 0.7576873 0.7797173 0.7883250 0.8030106 0.8265970 0.8557729 0.9008443 0.9074540 0.9251697 0.9565022 0.9748616 1.0166877 1.0448768 1.0702296 1.1002857 1.1155631 1.1313084 1.2514977 1.2776687 1.2960948 1.3619694 1.4230020 1.4439822 1.4649313 1.4775980 1.5156561 1.5229493 1.5615449 1.5929985 1.6176965 1.6705131 1.7302096 1.7487050 1.7593905 1.7809701 1.8179385 1.8587929 1.8945558 1.9384306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 964 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 964 128 allocate hpanel 0.9 MB dimensions 964 128 allocate spanelus 0.9 MB dimensions 964 128 allocate slen 0.9 MB dimensions 964 128 allocate x2 0.9 MB dimensions 964 128 allocate legendre 12.2 MB dimensions 964 13 128 allocate al,bl (row) 0.3 MB dimensions 964 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 964 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4265.911 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1493.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 591.314 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.092 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.14286 0.50000 308 MATRIX SIZE 964 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839672 -3.4831434 -3.4799613 -3.4791456 -3.4731982 -3.4723404 -2.0988758 -2.0987393 -2.0979619 -2.0979560 -2.0979117 -2.0978819 -2.0978668 -2.0977866 -2.0965947 -2.0965635 -2.0863044 -2.0824175 -1.3174242 -1.2883185 -0.7715389 -0.7646268 -0.7641666 -0.7614791 -0.7613525 -0.7451379 -0.3932634 -0.3125616 0.0150527 0.0210556 0.0303953 0.0426795 0.0896686 0.1100524 0.1554289 0.1727748 0.2012165 0.2117864 0.2392026 0.2623850 0.2697027 0.3566054 0.3846541 0.3884113 0.3933258 0.3958017 0.4607552 0.5213774 0.5489286 0.5910569 0.7496004 0.7561524 0.7805622 0.7912444 0.8000922 0.8232097 0.8544815 0.9016952 0.9059422 0.9253079 0.9560342 0.9745034 1.0186331 1.0455360 1.0676229 1.0997894 1.1198173 1.1269023 1.2510979 1.2775824 1.3021729 1.3721463 1.4182041 1.4492599 1.4593159 1.4757912 1.5233669 1.5397429 1.5508587 1.5681440 1.6178891 1.6694793 1.7416475 1.7422434 1.7585326 1.7804629 1.8053684 1.8602949 1.8947763 1.9364780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4793.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1597.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 942.952 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.440 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.10714 0.17857 0.00000 309 MATRIX SIZE 952 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839414 -3.4829314 -3.4801765 -3.4791765 -3.4731712 -3.4723609 -2.0988837 -2.0987297 -2.0979928 -2.0979399 -2.0978945 -2.0978721 -2.0978346 -2.0977854 -2.0965498 -2.0965405 -2.0860135 -2.0823534 -1.3169448 -1.2896327 -0.7717332 -0.7661326 -0.7640811 -0.7616982 -0.7608563 -0.7453689 -0.3883237 -0.3123050 0.0160215 0.0260391 0.0341173 0.0439031 0.0834542 0.1091215 0.1511380 0.1862886 0.1924760 0.2136333 0.2274365 0.2657524 0.2679310 0.3544656 0.3812740 0.3812903 0.3865723 0.3914314 0.4650876 0.5340473 0.5370112 0.5769754 0.7290711 0.7553519 0.7704671 0.8124556 0.8238712 0.8597486 0.8669443 0.8871271 0.8973979 0.9403029 0.9756022 0.9821300 1.0021415 1.0493425 1.0897789 1.0959884 1.1212073 1.1472358 1.2343182 1.2563709 1.2696457 1.2949626 1.3860013 1.4262283 1.4311926 1.4973351 1.5098820 1.5873570 1.6033862 1.6558849 1.6910037 1.7196451 1.7601458 1.7630032 1.7780807 1.7903134 1.8318446 1.8598511 1.9033026 1.9082627 1.9575961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1607.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 581.742 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.051 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.17857 0.08333 310 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839412 -3.4829315 -3.4801765 -3.4791769 -3.4731718 -3.4723611 -2.0988863 -2.0987290 -2.0979884 -2.0979424 -2.0978825 -2.0978729 -2.0978409 -2.0977954 -2.0965578 -2.0965503 -2.0860132 -2.0823536 -1.3169449 -1.2896328 -0.7717642 -0.7660997 -0.7640806 -0.7616974 -0.7608802 -0.7453470 -0.3883403 -0.3122749 0.0160051 0.0258977 0.0341103 0.0438943 0.0835410 0.1091313 0.1512054 0.1848859 0.1938342 0.2135823 0.2275364 0.2657526 0.2678731 0.3545028 0.3812697 0.3813380 0.3865984 0.3916373 0.4651172 0.5321321 0.5382899 0.5776205 0.7299205 0.7564704 0.7711382 0.8120223 0.8217364 0.8589519 0.8652315 0.8870794 0.8987590 0.9403122 0.9702160 0.9858124 1.0000944 1.0505491 1.0891999 1.0988241 1.1206873 1.1456017 1.2358960 1.2547999 1.2733966 1.2990805 1.3877783 1.4230804 1.4361589 1.4971214 1.5122913 1.5828029 1.6032575 1.6556955 1.6832330 1.7147061 1.7502939 1.7606999 1.7696486 1.8007435 1.8370633 1.8634979 1.9020323 1.9152810 1.9504671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5788.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1736.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 904.428 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.653 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.10714 0.17857 0.16667 311 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839413 -3.4829317 -3.4801767 -3.4791764 -3.4731714 -3.4723616 -2.0988813 -2.0987316 -2.0979815 -2.0979473 -2.0978849 -2.0978838 -2.0978334 -2.0977887 -2.0965761 -2.0965322 -2.0860124 -2.0823547 -1.3169448 -1.2896329 -0.7718486 -0.7660131 -0.7640779 -0.7616913 -0.7609454 -0.7452847 -0.3883851 -0.3121921 0.0159524 0.0255192 0.0340945 0.0438688 0.0837758 0.1091596 0.1513990 0.1823008 0.1962901 0.2134436 0.2278078 0.2657571 0.2677128 0.3546126 0.3812661 0.3814692 0.3867012 0.3921806 0.4651923 0.5294491 0.5392305 0.5794015 0.7324217 0.7591121 0.7734168 0.8107313 0.8167633 0.8552924 0.8613239 0.8868514 0.9024541 0.9403421 0.9620893 0.9849798 1.0006205 1.0524419 1.0869053 1.1059303 1.1198719 1.1418855 1.2407522 1.2543089 1.2765360 1.3129333 1.3935894 1.4208022 1.4440030 1.4963096 1.5189068 1.5683067 1.6046752 1.6523650 1.6632121 1.7069453 1.7284369 1.7543441 1.7604797 1.8118756 1.8408828 1.8716436 1.9039113 1.9291770 1.9438777 1.9909120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5916.691 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1706.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1232.644 Mflops Seclr4(Backtransform (CPU)) : 0.110 193.100 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.10714 0.17857 0.25000 312 MATRIX SIZE 961 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839427 -3.4829319 -3.4801765 -3.4791764 -3.4731713 -3.4723639 -2.0988739 -2.0987384 -2.0979862 -2.0979484 -2.0979083 -2.0978769 -2.0978643 -2.0977982 -2.0965975 -2.0965439 -2.0860111 -2.0823562 -1.3169450 -1.2896331 -0.7719579 -0.7658986 -0.7640744 -0.7616874 -0.7610367 -0.7452044 -0.3884466 -0.3120788 0.0158668 0.0250189 0.0340765 0.0438321 0.0840913 0.1091963 0.1516816 0.1797435 0.1986407 0.2132643 0.2281668 0.2657616 0.2674916 0.3547542 0.3812616 0.3816367 0.3868846 0.3928597 0.4652896 0.5274485 0.5388972 0.5818287 0.7363722 0.7613628 0.7777796 0.8085217 0.8120135 0.8475182 0.8575304 0.8868971 0.9062055 0.9401474 0.9540876 0.9790735 1.0059668 1.0538639 1.0829381 1.1115787 1.1210747 1.1382321 1.2464309 1.2589869 1.2763846 1.3323483 1.4042600 1.4210586 1.4530214 1.4947285 1.5273360 1.5467005 1.6074595 1.6309324 1.6553037 1.6850730 1.7142155 1.7470586 1.7575518 1.8085384 1.8443089 1.8732825 1.9052782 1.9406599 1.9573149 1.9841544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3697.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1613.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 778.512 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.410 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.10714 0.17857 0.33333 313 MATRIX SIZE 961 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839423 -3.4829315 -3.4801768 -3.4791770 -3.4731711 -3.4723640 -2.0988805 -2.0987414 -2.0979893 -2.0979537 -2.0979153 -2.0978829 -2.0978634 -2.0977954 -2.0965960 -2.0965497 -2.0860097 -2.0823575 -1.3169449 -1.2896334 -0.7720651 -0.7657831 -0.7640732 -0.7616773 -0.7611309 -0.7451228 -0.3885077 -0.3119655 0.0157645 0.0245416 0.0340648 0.0437975 0.0844010 0.1092324 0.1519928 0.1776467 0.2005101 0.2130991 0.2285197 0.2657670 0.2672632 0.3549151 0.3812497 0.3818036 0.3871214 0.3934637 0.4653955 0.5264463 0.5376867 0.5842073 0.7412978 0.7615775 0.7833780 0.8061548 0.8099377 0.8383889 0.8534845 0.8877836 0.9067903 0.9392850 0.9489205 0.9742112 1.0113136 1.0556643 1.0776913 1.1130985 1.1235484 1.1363991 1.2481037 1.2710534 1.2755191 1.3514779 1.4171545 1.4238588 1.4631116 1.4914782 1.5204159 1.5406157 1.6073548 1.6091571 1.6415709 1.6625904 1.7110739 1.7385837 1.7614936 1.7957419 1.8494129 1.8656963 1.9037140 1.9464083 1.9798037 1.9868596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1584.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 582.925 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.101 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.17857 0.41667 314 MATRIX SIZE 961 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839421 -3.4829318 -3.4801763 -3.4791767 -3.4731711 -3.4723640 -2.0988716 -2.0987387 -2.0979854 -2.0979526 -2.0979244 -2.0978801 -2.0978662 -2.0977866 -2.0965960 -2.0965574 -2.0860085 -2.0823584 -1.3169447 -1.2896331 -0.7721408 -0.7656964 -0.7640711 -0.7616648 -0.7612039 -0.7450630 -0.3885521 -0.3118825 0.0156775 0.0242074 0.0340578 0.0437721 0.0846260 0.1092597 0.1522415 0.1762632 0.2017013 0.2129865 0.2287721 0.2657743 0.2670927 0.3550315 0.3812498 0.3819187 0.3873256 0.3938586 0.4654720 0.5262497 0.5363579 0.5858924 0.7462958 0.7597114 0.7874096 0.8060387 0.8101960 0.8307267 0.8494786 0.8897340 0.9033845 0.9385980 0.9474173 0.9714361 1.0149342 1.0587529 1.0718158 1.1136917 1.1237297 1.1365272 1.2480659 1.2735524 1.2846425 1.3680198 1.4187184 1.4355849 1.4669584 1.4832416 1.5167457 1.5492046 1.5897281 1.5965364 1.6238794 1.6580617 1.7147488 1.7320618 1.7565821 1.7950850 1.8489522 1.8540078 1.9053315 1.9432167 1.9963062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 966 allocate HS 7.1 MB allocate Z 7.4 MB allocate spanel 0.9 MB dimensions 966 128 allocate hpanel 0.9 MB dimensions 966 128 allocate spanelus 0.9 MB dimensions 966 128 allocate slen 0.9 MB dimensions 966 128 allocate x2 0.9 MB dimensions 966 128 allocate legendre 12.3 MB dimensions 966 13 128 allocate al,bl (row) 0.3 MB dimensions 966 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 966 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4292.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1581.454 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 823.223 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.873 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.10714 0.17857 0.50000 315 MATRIX SIZE 966 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839419 -3.4829319 -3.4801768 -3.4791769 -3.4731713 -3.4723647 -2.0988706 -2.0987367 -2.0979865 -2.0979680 -2.0979341 -2.0978926 -2.0978860 -2.0977911 -2.0965972 -2.0965657 -2.0860081 -2.0823589 -1.3169448 -1.2896330 -0.7721698 -0.7656661 -0.7640708 -0.7616590 -0.7612324 -0.7450431 -0.3885685 -0.3118523 0.0156424 0.0240889 0.0340558 0.0437624 0.0847068 0.1092691 0.1523375 0.1757796 0.2021096 0.2129442 0.2288628 0.2657742 0.2670277 0.3550717 0.3812474 0.3819557 0.3874046 0.3939930 0.4654990 0.5263044 0.5357648 0.5864947 0.7490167 0.7580048 0.7885539 0.8067976 0.8109927 0.8274441 0.8475680 0.8913541 0.9005830 0.9385512 0.9472223 0.9705523 1.0161671 1.0616200 1.0678864 1.1139879 1.1233468 1.1368185 1.2478963 1.2731679 1.2898849 1.3764014 1.4162710 1.4448750 1.4587094 1.4815363 1.5252998 1.5538420 1.5804733 1.5817161 1.6220629 1.6571645 1.7196808 1.7288731 1.7493371 1.8014715 1.8389563 1.8549192 1.9073677 1.9394734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3595.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1627.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 578.091 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.611 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.21429 0.00000 316 MATRIX SIZE 952 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838866 -3.4827035 -3.4804095 -3.4792369 -3.4731391 -3.4723904 -2.0988705 -2.0987250 -2.0979988 -2.0979470 -2.0979062 -2.0978845 -2.0978317 -2.0977980 -2.0965440 -2.0965398 -2.0856741 -2.0822977 -1.3163431 -1.2911667 -0.7721581 -0.7676175 -0.7635370 -0.7618429 -0.7609346 -0.7454849 -0.3829426 -0.3114143 0.0166531 0.0282354 0.0383037 0.0449937 0.0789203 0.1076840 0.1495824 0.1864748 0.1943139 0.2147177 0.2183783 0.2647117 0.2699342 0.3517678 0.3748003 0.3772078 0.3820622 0.3900050 0.4704691 0.5223186 0.5352050 0.5748246 0.7295116 0.7613796 0.7836155 0.8158723 0.8173830 0.8624889 0.8759747 0.8770810 0.8998142 0.9495970 0.9651412 0.9802873 1.0197656 1.0569866 1.0933381 1.0944645 1.1340849 1.1468139 1.2335052 1.2485509 1.2642271 1.3045289 1.3980284 1.4038855 1.4239050 1.5082408 1.5336203 1.6009918 1.6203033 1.6642882 1.6983965 1.7215027 1.7381864 1.7665623 1.7716269 1.7874429 1.8416119 1.8484703 1.9041401 1.9345988 1.9706311 1.9904311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1578.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 809.558 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.585 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.10714 0.21429 0.08333 317 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838870 -3.4827036 -3.4804095 -3.4792370 -3.4731394 -3.4723910 -2.0988731 -2.0987289 -2.0980009 -2.0979530 -2.0979032 -2.0978917 -2.0978366 -2.0977957 -2.0965556 -2.0965474 -2.0856740 -2.0822981 -1.3163431 -1.2911671 -0.7721893 -0.7675863 -0.7635364 -0.7618413 -0.7609564 -0.7454690 -0.3829476 -0.3114020 0.0166404 0.0281826 0.0382975 0.0449853 0.0789566 0.1076942 0.1495023 0.1852441 0.1955697 0.2146594 0.2184950 0.2646591 0.2699325 0.3518051 0.3748485 0.3772045 0.3820748 0.3901322 0.4705082 0.5220249 0.5353180 0.5752638 0.7299565 0.7621585 0.7842354 0.8153591 0.8167220 0.8615809 0.8735573 0.8777050 0.9008673 0.9494980 0.9603602 0.9838441 1.0154409 1.0585222 1.0882581 1.1038546 1.1319733 1.1463725 1.2346839 1.2487821 1.2684572 1.3064429 1.3972826 1.4055154 1.4266754 1.5074713 1.5361027 1.6007358 1.6141335 1.6638878 1.6902080 1.7182245 1.7304386 1.7598040 1.7737174 1.7936075 1.8402796 1.8565060 1.9096676 1.9310290 1.9565467 1.9935495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1560.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 582.482 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.096 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.21429 0.16667 318 MATRIX SIZE 956 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838872 -3.4827037 -3.4804094 -3.4792373 -3.4731385 -3.4723913 -2.0988699 -2.0987352 -2.0980141 -2.0979543 -2.0979142 -2.0978900 -2.0978506 -2.0977938 -2.0965589 -2.0965353 -2.0856730 -2.0822990 -1.3163430 -1.2911673 -0.7722714 -0.7674991 -0.7635323 -0.7618375 -0.7610097 -0.7454239 -0.3829606 -0.3113680 0.0166035 0.0280439 0.0382845 0.0449640 0.0790560 0.1077229 0.1492909 0.1828608 0.1980275 0.2145146 0.2188018 0.2645153 0.2699292 0.3519147 0.3749803 0.3771996 0.3821240 0.3904717 0.4706137 0.5215231 0.5353072 0.5765098 0.7313035 0.7638175 0.7860976 0.8129547 0.8168521 0.8577001 0.8697379 0.8773711 0.9037755 0.9476456 0.9540215 0.9863915 1.0086953 1.0592754 1.0867843 1.1169473 1.1280309 1.1445539 1.2381754 1.2510580 1.2741233 1.3156044 1.3965085 1.4104309 1.4334158 1.5053980 1.5429626 1.5888538 1.6084627 1.6610928 1.6725634 1.7084705 1.7143299 1.7481337 1.7716851 1.8059438 1.8354135 1.8749389 1.9143771 1.9311576 1.9476443 1.9935432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1574.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 1005.099 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.297 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.10714 0.21429 0.25000 319 MATRIX SIZE 959 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838873 -3.4827038 -3.4804091 -3.4792372 -3.4731387 -3.4723926 -2.0988667 -2.0987268 -2.0980123 -2.0979575 -2.0979166 -2.0979063 -2.0978672 -2.0977924 -2.0965795 -2.0965504 -2.0856719 -2.0823002 -1.3163432 -1.2911674 -0.7723799 -0.7673831 -0.7635276 -0.7618275 -0.7610880 -0.7453661 -0.3829784 -0.3113216 0.0165454 0.0278618 0.0382685 0.0449328 0.0791914 0.1077626 0.1490028 0.1805073 0.2004688 0.2143473 0.2191963 0.2643150 0.2699300 0.3520654 0.3751566 0.3771936 0.3822176 0.3908811 0.4707591 0.5214396 0.5346632 0.5783082 0.7334362 0.7649171 0.7886385 0.8118277 0.8175069 0.8503962 0.8654464 0.8771549 0.9066491 0.9415866 0.9526991 0.9811353 1.0080531 1.0585754 1.0860863 1.1228942 1.1331980 1.1412778 1.2430742 1.2565871 1.2744204 1.3338301 1.3975493 1.4182663 1.4422167 1.5027057 1.5510737 1.5633372 1.6107157 1.6463931 1.6645499 1.6793965 1.7084341 1.7350940 1.7701561 1.8071643 1.8350897 1.8903122 1.9104096 1.9472084 1.9541621 1.9804795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4239.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1618.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 587.642 Mflops Seclr4(Backtransform (CPU)) : 0.110 193.502 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.21429 0.33333 320 MATRIX SIZE 962 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838877 -3.4827040 -3.4804091 -3.4792375 -3.4731386 -3.4723939 -2.0988648 -2.0987388 -2.0980056 -2.0979640 -2.0979267 -2.0979018 -2.0978672 -2.0977960 -2.0965887 -2.0965503 -2.0856705 -2.0823018 -1.3163432 -1.2911672 -0.7724848 -0.7672699 -0.7635235 -0.7618126 -0.7611684 -0.7453084 -0.3829963 -0.3112754 0.0164780 0.0276903 0.0382553 0.0448990 0.0793272 0.1078018 0.1487195 0.1786261 0.2024238 0.2142163 0.2195692 0.2641091 0.2699321 0.3522173 0.3753308 0.3771820 0.3823346 0.3912391 0.4709019 0.5220743 0.5333090 0.5801798 0.7359187 0.7647157 0.7903021 0.8146046 0.8186325 0.8421558 0.8602047 0.8783413 0.9057044 0.9372168 0.9527238 0.9735703 1.0103612 1.0590138 1.0836350 1.1222538 1.1368787 1.1450661 1.2467887 1.2657954 1.2722211 1.3545606 1.4002217 1.4274220 1.4530007 1.5000732 1.5304653 1.5658246 1.6104424 1.6277690 1.6505712 1.6619489 1.7030765 1.7246880 1.7634769 1.8056653 1.8385411 1.8948676 1.9100903 1.9530293 1.9699624 1.9793285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4239.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1589.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1119.845 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.852 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.10714 0.21429 0.41667 321 MATRIX SIZE 962 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838875 -3.4827035 -3.4804094 -3.4792375 -3.4731389 -3.4723937 -2.0988612 -2.0987355 -2.0980025 -2.0979683 -2.0979373 -2.0979000 -2.0978672 -2.0977940 -2.0965881 -2.0965596 -2.0856693 -2.0823027 -1.3163432 -1.2911671 -0.7725592 -0.7671884 -0.7635205 -0.7617978 -0.7612304 -0.7452650 -0.3830092 -0.3112413 0.0164236 0.0275709 0.0382476 0.0448752 0.0794265 0.1078309 0.1485148 0.1774246 0.2036661 0.2141484 0.2198326 0.2639537 0.2699324 0.3523330 0.3754564 0.3771762 0.3824369 0.3914632 0.4710113 0.5231908 0.5316955 0.5815785 0.7379614 0.7638503 0.7906657 0.8195145 0.8206830 0.8356940 0.8545942 0.8814731 0.8997544 0.9366368 0.9527320 0.9686417 1.0118509 1.0612698 1.0798451 1.1236354 1.1324018 1.1525769 1.2484001 1.2688427 1.2769245 1.3718086 1.4017026 1.4357061 1.4638376 1.4937263 1.5138429 1.5756982 1.5956775 1.6152382 1.6361706 1.6594965 1.7007353 1.7201201 1.7497616 1.8124257 1.8416230 1.8833558 1.9156418 1.9500377 1.9810617 1.9947601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4239.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1589.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 590.565 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.539 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.21429 0.50000 322 MATRIX SIZE 962 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838871 -3.4827034 -3.4804102 -3.4792374 -3.4731389 -3.4723934 -2.0988526 -2.0987389 -2.0979988 -2.0979606 -2.0979332 -2.0979001 -2.0978745 -2.0977932 -2.0965760 -2.0965522 -2.0856688 -2.0823033 -1.3163431 -1.2911669 -0.7725874 -0.7671611 -0.7635159 -0.7617918 -0.7612544 -0.7452499 -0.3830142 -0.3112289 0.0164025 0.0275289 0.0382448 0.0448662 0.0794609 0.1078419 0.1484414 0.1770119 0.2040913 0.2141289 0.2199266 0.2638969 0.2699314 0.3523757 0.3754968 0.3771729 0.3824775 0.3915382 0.4710528 0.5238507 0.5308621 0.5820958 0.7387617 0.7634070 0.7906339 0.8216563 0.8222674 0.8334398 0.8516413 0.8844108 0.8950830 0.9370189 0.9527038 0.9670389 1.0122600 1.0629914 1.0776044 1.1255016 1.1294981 1.1551044 1.2487746 1.2681174 1.2811556 1.3797255 1.4009177 1.4402458 1.4666798 1.4877047 1.5139775 1.5802745 1.5838590 1.6099610 1.6339167 1.6585132 1.7001137 1.7208047 1.7415841 1.8173361 1.8434223 1.8749544 1.9203897 1.9448256 1.9888562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4854.016 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1532.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 579.584 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.205 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.25000 0.00000 323 MATRIX SIZE 956 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838027 -3.4824615 -3.4806573 -3.4793278 -3.4731022 -3.4724249 -2.0988615 -2.0987311 -2.0980358 -2.0979728 -2.0979267 -2.0979141 -2.0978460 -2.0977936 -2.0965552 -2.0965355 -2.0853041 -2.0822530 -1.3156116 -1.2928832 -0.7723540 -0.7689525 -0.7631042 -0.7620002 -0.7610465 -0.7459343 -0.3768184 -0.3107840 0.0176917 0.0305012 0.0428851 0.0459658 0.0743360 0.1057281 0.1458711 0.1821729 0.1985331 0.2140260 0.2159078 0.2611011 0.2747951 0.3479155 0.3694065 0.3725696 0.3779137 0.3878279 0.4762463 0.5103994 0.5355954 0.5718736 0.7278951 0.7666888 0.7946645 0.8125793 0.8138533 0.8645125 0.8706853 0.8880160 0.9061585 0.9547852 0.9552992 0.9778741 1.0443305 1.0601024 1.0900712 1.0997800 1.1438043 1.1509911 1.2366106 1.2430473 1.2584736 1.3170904 1.3746452 1.4154511 1.4182835 1.5137818 1.5550219 1.6088323 1.6444706 1.6809417 1.6991667 1.7087553 1.7182327 1.7624868 1.7718192 1.7939145 1.8451690 1.8520602 1.9028672 1.9654543 1.9755152 1.9821549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4147.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1528.042 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 631.148 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.696 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.10714 0.25000 0.08333 324 MATRIX SIZE 955 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838029 -3.4824613 -3.4806573 -3.4793276 -3.4731022 -3.4724252 -2.0988610 -2.0987301 -2.0980263 -2.0979725 -2.0979249 -2.0979057 -2.0978470 -2.0977936 -2.0965550 -2.0965495 -2.0853033 -2.0822533 -1.3156117 -1.2928829 -0.7723839 -0.7689187 -0.7631024 -0.7619967 -0.7610630 -0.7459244 -0.3768120 -0.3107875 0.0176792 0.0305294 0.0428880 0.0459622 0.0743127 0.1057345 0.1457462 0.1813977 0.1993578 0.2140798 0.2158983 0.2610596 0.2747952 0.3479568 0.3694412 0.3725686 0.3779179 0.3878863 0.4762928 0.5104924 0.5356818 0.5721774 0.7279458 0.7669882 0.7949865 0.8128209 0.8139800 0.8629146 0.8711643 0.8869861 0.9065203 0.9495348 0.9557566 0.9812417 1.0363301 1.0620822 1.0884550 1.1086468 1.1394034 1.1534843 1.2369533 1.2448922 1.2631958 1.3161306 1.3777894 1.4120394 1.4230679 1.5126452 1.5571516 1.6088550 1.6351836 1.6802463 1.6953172 1.6973617 1.7228519 1.7537014 1.7774413 1.7998285 1.8406000 1.8570046 1.9100345 1.9478707 1.9666512 1.9840200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4778.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 570.538 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.125 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.25000 0.16667 325 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838032 -3.4824614 -3.4806563 -3.4793265 -3.4731010 -3.4724254 -2.0988476 -2.0987269 -2.0980190 -2.0979602 -2.0979137 -2.0978996 -2.0978390 -2.0977901 -2.0965508 -2.0965256 -2.0853025 -2.0822540 -1.3156115 -1.2928826 -0.7724619 -0.7688299 -0.7630945 -0.7619894 -0.7611089 -0.7458933 -0.3767937 -0.3107969 0.0176427 0.0306110 0.0428946 0.0459502 0.0742503 0.1057537 0.1454066 0.1795780 0.2013178 0.2142224 0.2158728 0.2609434 0.2747960 0.3480804 0.3695383 0.3725709 0.3779345 0.3880362 0.4764271 0.5108440 0.5357939 0.5730689 0.7281481 0.7674965 0.7954755 0.8138318 0.8151885 0.8586221 0.8712145 0.8849112 0.9076469 0.9392541 0.9574478 0.9849274 1.0236278 1.0594424 1.0926794 1.1229248 1.1341351 1.1552489 1.2385294 1.2498367 1.2726265 1.3175211 1.3845936 1.4105382 1.4297999 1.5096434 1.5630804 1.5999164 1.6214236 1.6699015 1.6855855 1.6888376 1.7189188 1.7411754 1.7799459 1.8126720 1.8314698 1.8709562 1.9168850 1.9371441 1.9601872 1.9781001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1574.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 763.614 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.527 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.10714 0.25000 0.25000 326 MATRIX SIZE 959 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838033 -3.4824611 -3.4806570 -3.4793267 -3.4731017 -3.4724266 -2.0988405 -2.0987251 -2.0980280 -2.0979705 -2.0979267 -2.0979205 -2.0978672 -2.0977923 -2.0965707 -2.0965438 -2.0853014 -2.0822553 -1.3156118 -1.2928826 -0.7725661 -0.7687183 -0.7630875 -0.7619785 -0.7611768 -0.7458565 -0.3767691 -0.3108101 0.0175870 0.0307287 0.0429038 0.0459291 0.0741598 0.1057773 0.1449426 0.1775330 0.2035402 0.2144294 0.2158352 0.2607772 0.2747841 0.3482449 0.3696571 0.3725614 0.3779653 0.3881941 0.4766122 0.5115621 0.5356554 0.5744008 0.7285086 0.7676255 0.7951287 0.8158509 0.8190271 0.8519396 0.8708608 0.8823445 0.9087931 0.9294004 0.9595419 0.9827666 1.0147428 1.0558298 1.0968539 1.1269194 1.1412436 1.1560646 1.2416095 1.2569911 1.2765639 1.3293388 1.3893040 1.4156141 1.4370545 1.5058973 1.5686308 1.5742527 1.6203166 1.6483096 1.6757044 1.6849631 1.7110994 1.7268347 1.7758992 1.8137703 1.8328280 1.8883813 1.9152657 1.9527809 1.9565370 1.9699546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1547.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 565.368 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.527 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.25000 0.33333 327 MATRIX SIZE 959 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838034 -3.4824614 -3.4806567 -3.4793267 -3.4731012 -3.4724276 -2.0988407 -2.0987233 -2.0980192 -2.0979727 -2.0979280 -2.0979120 -2.0978688 -2.0977964 -2.0965769 -2.0965519 -2.0853000 -2.0822565 -1.3156120 -1.2928825 -0.7726643 -0.7686091 -0.7630811 -0.7619631 -0.7612454 -0.7458184 -0.3767443 -0.3108230 0.0175270 0.0308565 0.0429145 0.0459049 0.0740693 0.1058016 0.1444836 0.1757984 0.2054344 0.2146880 0.2157664 0.2606053 0.2747795 0.3484172 0.3697853 0.3725518 0.3780105 0.3883155 0.4767971 0.5125763 0.5351823 0.5758559 0.7288871 0.7673916 0.7940536 0.8175966 0.8261103 0.8448528 0.8716805 0.8786591 0.9059100 0.9241250 0.9615542 0.9757359 1.0109920 1.0547016 1.0975210 1.1262550 1.1467496 1.1625316 1.2456021 1.2652549 1.2746104 1.3487513 1.3900457 1.4259747 1.4459828 1.5027123 1.5395655 1.5815928 1.6091235 1.6352621 1.6639879 1.6830184 1.7030710 1.7164425 1.7635260 1.8107832 1.8398614 1.9040877 1.9215573 1.9446717 1.9632281 1.9749669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1574.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 576.454 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.527 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.25000 0.41667 328 MATRIX SIZE 959 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838034 -3.4824611 -3.4806566 -3.4793274 -3.4731015 -3.4724276 -2.0988483 -2.0987208 -2.0980157 -2.0979862 -2.0979351 -2.0979145 -2.0978571 -2.0977969 -2.0965699 -2.0965365 -2.0852991 -2.0822577 -1.3156117 -1.2928825 -0.7727336 -0.7685330 -0.7630784 -0.7619470 -0.7612969 -0.7457908 -0.3767264 -0.3108328 0.0174798 0.0309563 0.0429236 0.0458857 0.0740023 0.1058183 0.1441490 0.1746636 0.2066646 0.2149953 0.2156262 0.2604753 0.2747771 0.3485428 0.3698716 0.3725411 0.3780541 0.3883797 0.4769331 0.5135311 0.5346129 0.5769963 0.7291204 0.7671782 0.7930346 0.8190019 0.8316683 0.8419041 0.8703326 0.8787037 0.8969915 0.9243923 0.9633480 0.9694187 1.0091167 1.0556608 1.0960321 1.1270581 1.1455492 1.1708415 1.2488897 1.2710286 1.2734781 1.3671559 1.3880070 1.4336962 1.4595847 1.4991732 1.5152878 1.5843666 1.5929897 1.6318450 1.6576365 1.6788439 1.6963908 1.7165518 1.7474187 1.8116172 1.8459948 1.9125784 1.9166088 1.9528144 1.9566247 1.9855735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4915.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1638.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 598.806 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.968 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.25000 0.50000 329 MATRIX SIZE 960 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838037 -3.4824609 -3.4806565 -3.4793272 -3.4731017 -3.4724280 -2.0988486 -2.0987051 -2.0980157 -2.0979858 -2.0979352 -2.0979156 -2.0978724 -2.0978037 -2.0965722 -2.0965445 -2.0852986 -2.0822579 -1.3156117 -1.2928826 -0.7727581 -0.7685042 -0.7630769 -0.7619420 -0.7613176 -0.7457808 -0.3767197 -0.3108360 0.0174614 0.0309938 0.0429267 0.0458784 0.0739775 0.1058247 0.1440265 0.1742710 0.2070832 0.2152265 0.2154637 0.2604258 0.2747753 0.3485918 0.3699059 0.3725423 0.3780708 0.3883957 0.4769815 0.5139308 0.5343523 0.5774246 0.7291834 0.7671210 0.7926234 0.8196411 0.8318416 0.8438578 0.8675824 0.8834034 0.8894915 0.9250793 0.9649232 0.9662260 1.0083890 1.0564373 1.0950644 1.1276867 1.1446112 1.1739289 1.2501056 1.2703376 1.2761586 1.3781343 1.3833362 1.4363040 1.4696685 1.4929591 1.5080773 1.5753580 1.5953235 1.6296352 1.6562479 1.6766515 1.6936817 1.7212683 1.7374942 1.8123481 1.8491468 1.9062088 1.9223217 1.9509426 1.9596675 1.9902355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4793.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1568.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 572.339 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.611 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.28571 0.00000 330 MATRIX SIZE 952 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836905 -3.4822078 -3.4809155 -3.4794453 -3.4730607 -3.4724636 -2.0988336 -2.0987211 -2.0980377 -2.0980009 -2.0979173 -2.0979089 -2.0978520 -2.0977932 -2.0965624 -2.0965184 -2.0849147 -2.0822272 -1.3147429 -1.2947380 -0.7723125 -0.7700482 -0.7630359 -0.7621962 -0.7609026 -0.7467069 -0.3700846 -0.3106043 0.0191489 0.0327843 0.0466817 0.0477637 0.0697005 0.1032995 0.1409158 0.1733095 0.2043800 0.2149898 0.2173248 0.2572746 0.2802434 0.3433368 0.3650459 0.3675395 0.3738728 0.3848324 0.4821015 0.5014640 0.5350796 0.5680859 0.7260789 0.7704200 0.8006957 0.8087587 0.8135164 0.8643106 0.8696489 0.8930051 0.9192178 0.9498841 0.9557541 0.9762810 1.0581007 1.0723382 1.0879818 1.1049484 1.1511918 1.1578354 1.2384099 1.2437974 1.2526240 1.3342057 1.3512770 1.4134992 1.4262123 1.5174763 1.5711599 1.6185400 1.6615599 1.6724711 1.6967728 1.7047660 1.7164091 1.7662702 1.7781942 1.7971146 1.8468308 1.8609866 1.8990610 1.9305797 1.9649276 1.9863815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4838.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1583.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 617.719 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.073 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.10714 0.28571 0.08333 331 MATRIX SIZE 955 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836909 -3.4822080 -3.4809157 -3.4794453 -3.4730611 -3.4724639 -2.0988367 -2.0987243 -2.0980407 -2.0979927 -2.0979243 -2.0979104 -2.0978435 -2.0978022 -2.0965506 -2.0965349 -2.0849147 -2.0822274 -1.3147430 -1.2947380 -0.7723415 -0.7700165 -0.7630348 -0.7621942 -0.7609185 -0.7467008 -0.3700678 -0.3106202 0.0191303 0.0328760 0.0466823 0.0477760 0.0696139 0.1032960 0.1408179 0.1728231 0.2048971 0.2150185 0.2173171 0.2572424 0.2802395 0.3433838 0.3650633 0.3675357 0.3738670 0.3848269 0.4821575 0.5017133 0.5352469 0.5683147 0.7258409 0.7702917 0.8003295 0.8094073 0.8148787 0.8630260 0.8697009 0.8929520 0.9184612 0.9441182 0.9569425 0.9793310 1.0521492 1.0647950 1.0940155 1.1124099 1.1471242 1.1618779 1.2381603 1.2465806 1.2573824 1.3280528 1.3597938 1.4111705 1.4282227 1.5161298 1.5724466 1.6159651 1.6516649 1.6665920 1.6975513 1.7055183 1.7181071 1.7564734 1.7806246 1.8080362 1.8432406 1.8591924 1.9079389 1.9285808 1.9499970 1.9836504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4108.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1568.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 566.700 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.716 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.28571 0.16667 332 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836910 -3.4822073 -3.4809160 -3.4794449 -3.4730600 -3.4724639 -2.0988243 -2.0987209 -2.0980380 -2.0979810 -2.0979245 -2.0979181 -2.0978441 -2.0977943 -2.0965407 -2.0965204 -2.0849135 -2.0822279 -1.3147430 -1.2947376 -0.7724159 -0.7699302 -0.7630291 -0.7621844 -0.7609556 -0.7466842 -0.3700219 -0.3106627 0.0190791 0.0331339 0.0466855 0.0478128 0.0693736 0.1032871 0.1405536 0.1715695 0.2062413 0.2151037 0.2173024 0.2571548 0.2802306 0.3435172 0.3651138 0.3675327 0.3738624 0.3848183 0.4823139 0.5024485 0.5356417 0.5689782 0.7252185 0.7699405 0.7991606 0.8109572 0.8194066 0.8593386 0.8691553 0.8937150 0.9165351 0.9327310 0.9596620 0.9828861 1.0380061 1.0564025 1.1034656 1.1239532 1.1447857 1.1665489 1.2384455 1.2523522 1.2706053 1.3210083 1.3744222 1.4065018 1.4325718 1.5125931 1.5758591 1.6007288 1.6399394 1.6526127 1.6973662 1.7040984 1.7186457 1.7423507 1.7811264 1.8262835 1.8351005 1.8620995 1.9133207 1.9272650 1.9414243 1.9751486 1.9995403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1578.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 646.742 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.365 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.10714 0.28571 0.25000 333 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836910 -3.4822078 -3.4809160 -3.4794445 -3.4730596 -3.4724651 -2.0988307 -2.0987038 -2.0980369 -2.0979870 -2.0979310 -2.0979215 -2.0978464 -2.0977949 -2.0965534 -2.0965272 -2.0849125 -2.0822290 -1.3147430 -1.2947378 -0.7725117 -0.7698219 -0.7630246 -0.7621713 -0.7610096 -0.7466638 -0.3699595 -0.3107213 0.0190068 0.0334977 0.0466869 0.0478635 0.0690340 0.1032750 0.1401963 0.1700002 0.2079262 0.2152200 0.2172801 0.2570269 0.2802179 0.3436954 0.3651748 0.3675251 0.3738596 0.3847756 0.4825306 0.5035710 0.5360191 0.5699848 0.7243849 0.7695578 0.7974289 0.8126925 0.8271091 0.8533590 0.8684055 0.8958449 0.9137551 0.9205205 0.9628328 0.9820925 1.0244194 1.0513521 1.1111690 1.1273777 1.1507000 1.1716411 1.2396017 1.2600912 1.2837817 1.3220645 1.3867336 1.4051679 1.4377742 1.5080285 1.5728490 1.5800706 1.6222414 1.6485479 1.6919947 1.7044201 1.7151435 1.7288669 1.7775434 1.8165702 1.8479993 1.8735755 1.9060982 1.9258535 1.9594566 1.9734601 1.9957548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4838.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1528.042 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 555.652 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.073 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.28571 0.33333 334 MATRIX SIZE 955 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836906 -3.4822076 -3.4809156 -3.4794448 -3.4730604 -3.4724658 -2.0988318 -2.0987060 -2.0980297 -2.0979966 -2.0979349 -2.0979198 -2.0978498 -2.0977925 -2.0965750 -2.0965399 -2.0849113 -2.0822306 -1.3147434 -1.2947378 -0.7726002 -0.7697200 -0.7630221 -0.7621546 -0.7610652 -0.7466435 -0.3698967 -0.3107800 0.0189324 0.0338760 0.0466842 0.0479176 0.0686818 0.1032614 0.1398439 0.1685614 0.2094604 0.2153745 0.2172496 0.2568911 0.2802114 0.3438749 0.3652327 0.3675139 0.3738620 0.3847032 0.4827487 0.5048398 0.5362075 0.5711121 0.7235406 0.7694158 0.7956642 0.8141087 0.8360750 0.8475356 0.8690212 0.8970881 0.9070895 0.9126365 0.9656483 0.9774849 1.0150473 1.0497432 1.1152446 1.1263517 1.1558262 1.1805463 1.2419256 1.2680416 1.2876413 1.3360872 1.3862169 1.4168072 1.4444122 1.5033627 1.5431122 1.5810173 1.6013432 1.6505309 1.6835281 1.7064315 1.7120680 1.7183257 1.7681635 1.8053687 1.8564516 1.8871806 1.9082810 1.9231219 1.9722663 1.9806906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1573.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 818.462 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.098 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.1 K= 0.10714 0.28571 0.41667 335 MATRIX SIZE 953 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836909 -3.4822075 -3.4809151 -3.4794446 -3.4730596 -3.4724657 -2.0988320 -2.0987050 -2.0980215 -2.0979895 -2.0979332 -2.0979130 -2.0978528 -2.0977988 -2.0965614 -2.0965202 -2.0849103 -2.0822315 -1.3147432 -1.2947377 -0.7726611 -0.7696478 -0.7630191 -0.7621426 -0.7611047 -0.7466281 -0.3698506 -0.3108229 0.0188752 0.0341641 0.0466799 0.0479589 0.0684149 0.1032517 0.1395908 0.1675757 0.2104889 0.2155521 0.2171942 0.2567884 0.2802049 0.3440154 0.3652814 0.3675076 0.3738681 0.3846405 0.4829085 0.5058707 0.5362205 0.5720112 0.7228911 0.7695458 0.7943366 0.8149786 0.8377848 0.8506379 0.8718675 0.8921503 0.8984732 0.9121757 0.9677443 0.9728526 1.0094429 1.0503799 1.1156975 1.1262312 1.1569668 1.1893305 1.2447908 1.2737695 1.2869599 1.3541825 1.3795380 1.4295413 1.4558513 1.4983820 1.5173087 1.5699764 1.5955188 1.6505278 1.6772585 1.7016513 1.7096381 1.7235221 1.7537021 1.8004446 1.8591825 1.8976360 1.9058505 1.9279180 1.9721239 1.9878776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1578.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 561.975 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.327 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.28571 0.50000 336 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836915 -3.4822071 -3.4809149 -3.4794448 -3.4730599 -3.4724657 -2.0988334 -2.0987023 -2.0980185 -2.0979973 -2.0979369 -2.0979178 -2.0978391 -2.0977994 -2.0965603 -2.0965106 -2.0849101 -2.0822318 -1.3147430 -1.2947378 -0.7726822 -0.7696224 -0.7630186 -0.7621376 -0.7611195 -0.7466221 -0.3698338 -0.3108388 0.0188539 0.0342711 0.0466778 0.0479746 0.0683161 0.1032472 0.1394981 0.1672268 0.2108404 0.2156448 0.2171593 0.2567485 0.2802017 0.3440632 0.3652949 0.3675054 0.3738705 0.3846132 0.4829645 0.5062711 0.5361977 0.5723554 0.7226441 0.7696559 0.7938357 0.8152693 0.8363560 0.8549680 0.8759831 0.8843854 0.8965196 0.9126002 0.9689947 0.9706130 1.0074911 1.0509647 1.1152600 1.1264842 1.1570340 1.1927070 1.2461837 1.2757849 1.2864370 1.3684068 1.3698910 1.4341938 1.4658809 1.4952250 1.5039918 1.5630035 1.5958144 1.6498659 1.6751626 1.6984704 1.7085955 1.7358278 1.7395425 1.7991857 1.8599586 1.9016325 1.9039699 1.9298916 1.9715172 1.9904054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3572.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 900.131 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.831 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.10714 0.32143 0.00000 337 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835513 -3.4819458 -3.4811826 -3.4795888 -3.4730156 -3.4725069 -2.0988117 -2.0986867 -2.0980341 -2.0980209 -2.0979198 -2.0979195 -2.0978509 -2.0977932 -2.0965429 -2.0965398 -2.0845197 -2.0822285 -1.3137306 -1.2966895 -0.7720638 -0.7708634 -0.7634365 -0.7624541 -0.7603548 -0.7477635 -0.3629027 -0.3110705 0.0210285 0.0350560 0.0469806 0.0528351 0.0650322 0.1003799 0.1357420 0.1628848 0.2109505 0.2186119 0.2191425 0.2534010 0.2861279 0.3384278 0.3616301 0.3623392 0.3696861 0.3810744 0.4877271 0.4954377 0.5337174 0.5635648 0.7254745 0.7713801 0.8009091 0.8069570 0.8160980 0.8616995 0.8740131 0.8918255 0.9320308 0.9528310 0.9538071 0.9769459 1.0524421 1.0875456 1.0979220 1.1089324 1.1586599 1.1654063 1.2334707 1.2420351 1.2582453 1.3345395 1.3553784 1.4099569 1.4336790 1.5213595 1.5800967 1.6222448 1.6447741 1.6749891 1.6871177 1.7219605 1.7230761 1.7779220 1.7843837 1.8014589 1.8447035 1.8652399 1.8766171 1.8941198 1.9543586 1.9885145 1.9985679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4108.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1568.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 566.700 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.716 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.32143 0.08333 338 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835516 -3.4819455 -3.4811832 -3.4795892 -3.4730161 -3.4725061 -2.0988213 -2.0986974 -2.0980407 -2.0980104 -2.0979334 -2.0979248 -2.0978461 -2.0978050 -2.0965368 -2.0965284 -2.0845197 -2.0822284 -1.3137307 -1.2966895 -0.7720915 -0.7708307 -0.7634358 -0.7624529 -0.7603673 -0.7477609 -0.3628778 -0.3110932 0.0209982 0.0351896 0.0469921 0.0528537 0.0648889 0.1003621 0.1357050 0.1625570 0.2112643 0.2185417 0.2192404 0.2533782 0.2861207 0.3384790 0.3616339 0.3623321 0.3696786 0.3810302 0.4877889 0.4957620 0.5339342 0.5637507 0.7250968 0.7711588 0.8003661 0.8073192 0.8182928 0.8611155 0.8733344 0.8917035 0.9304684 0.9463923 0.9566751 0.9795824 1.0504733 1.0725695 1.1052131 1.1169717 1.1567336 1.1697754 1.2336569 1.2473423 1.2593246 1.3323476 1.3603716 1.4084818 1.4337990 1.5199483 1.5801513 1.6149484 1.6398333 1.6699425 1.6948659 1.7193925 1.7239263 1.7744711 1.7774823 1.8145192 1.8412394 1.8629187 1.8763732 1.9021142 1.9494956 1.9845949 1.9864440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 914.533 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.831 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.10714 0.32143 0.16667 339 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835515 -3.4819456 -3.4811830 -3.4795889 -3.4730145 -3.4725062 -2.0988169 -2.0986982 -2.0980433 -2.0980145 -2.0979329 -2.0979250 -2.0978421 -2.0977894 -2.0965362 -2.0965092 -2.0845189 -2.0822293 -1.3137306 -1.2966891 -0.7721599 -0.7707497 -0.7634317 -0.7624431 -0.7603968 -0.7477558 -0.3628108 -0.3111552 0.0209171 0.0355651 0.0470225 0.0529075 0.0644862 0.1003150 0.1356095 0.1616806 0.2120978 0.2184385 0.2194401 0.2533166 0.2861102 0.3386074 0.3616357 0.3623306 0.3696644 0.3809142 0.4879629 0.4966771 0.5344933 0.5642888 0.7240882 0.7707039 0.7990699 0.8083148 0.8242995 0.8586676 0.8717354 0.8920220 0.9264326 0.9363338 0.9603599 0.9824975 1.0436474 1.0562219 1.1101016 1.1312911 1.1556076 1.1771100 1.2345870 1.2602297 1.2646087 1.3287889 1.3721624 1.4037324 1.4348559 1.5161320 1.5796053 1.5950117 1.6266297 1.6687688 1.7027339 1.7134313 1.7254352 1.7620843 1.7759100 1.8321024 1.8374418 1.8531966 1.8815592 1.9125018 1.9437467 1.9754111 1.9801616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4748.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1553.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 564.139 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.354 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.32143 0.25000 340 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835514 -3.4819458 -3.4811829 -3.4795886 -3.4730146 -3.4725070 -2.0988079 -2.0986864 -2.0980397 -2.0980168 -2.0979320 -2.0979257 -2.0978359 -2.0977926 -2.0965502 -2.0965131 -2.0845179 -2.0822302 -1.3137307 -1.2966890 -0.7722437 -0.7706485 -0.7634291 -0.7624292 -0.7604385 -0.7477507 -0.3627185 -0.3112401 0.0208061 0.0360979 0.0470607 0.0529909 0.0639044 0.1002510 0.1354884 0.1605226 0.2131440 0.2184221 0.2196317 0.2532249 0.2860959 0.3387845 0.3616370 0.3623248 0.3696448 0.3807321 0.4882005 0.4979869 0.5351779 0.5650790 0.7227663 0.7704262 0.7974956 0.8095403 0.8329041 0.8538665 0.8701247 0.8938598 0.9195320 0.9274807 0.9640106 0.9818234 1.0313507 1.0485628 1.1153220 1.1393844 1.1578147 1.1856554 1.2360661 1.2680224 1.2829642 1.3267218 1.3878091 1.3959217 1.4379191 1.5105440 1.5683217 1.5761421 1.6104789 1.6707970 1.7032592 1.7116272 1.7256055 1.7515324 1.7732421 1.8223096 1.8444024 1.8560492 1.8888297 1.9093204 1.9594520 1.9689225 1.9822479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1011.652 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.831 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.10714 0.32143 0.33333 341 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835515 -3.4819459 -3.4811827 -3.4795883 -3.4730151 -3.4725078 -2.0988127 -2.0986931 -2.0980430 -2.0980115 -2.0979259 -2.0979192 -2.0978438 -2.0977911 -2.0965626 -2.0965247 -2.0845169 -2.0822314 -1.3137310 -1.2966893 -0.7723181 -0.7705572 -0.7634271 -0.7624151 -0.7604814 -0.7477455 -0.3626259 -0.3113256 0.0206936 0.0366586 0.0470945 0.0530883 0.0632805 0.1001869 0.1353816 0.1594039 0.2140590 0.2185776 0.2197385 0.2531244 0.2860849 0.3389619 0.3616380 0.3623155 0.3696263 0.3805343 0.4884385 0.4993739 0.5357598 0.5659497 0.7214932 0.7705583 0.7959859 0.8105556 0.8405353 0.8506590 0.8695264 0.8965912 0.9093029 0.9214835 0.9666799 0.9785471 1.0199920 1.0466852 1.1194152 1.1398534 1.1618647 1.1964050 1.2378074 1.2752383 1.2999761 1.3301398 1.3859383 1.4058232 1.4442979 1.5025728 1.5407642 1.5654268 1.5997565 1.6721477 1.6960250 1.7182866 1.7246292 1.7438382 1.7696631 1.8060240 1.8483338 1.8634417 1.8890990 1.9113516 1.9720804 1.9834815 1.9898591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4044.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1544.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 549.695 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.665 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.32143 0.41667 342 MATRIX SIZE 947 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835512 -3.4819458 -3.4811824 -3.4795883 -3.4730140 -3.4725077 -2.0988125 -2.0986893 -2.0980328 -2.0979957 -2.0979215 -2.0979115 -2.0978448 -2.0977967 -2.0965490 -2.0965149 -2.0845159 -2.0822321 -1.3137310 -1.2966891 -0.7723681 -0.7704928 -0.7634244 -0.7624046 -0.7605115 -0.7477417 -0.3625578 -0.3113879 0.0206117 0.0370895 0.0471179 0.0531723 0.0627929 0.1001394 0.1353141 0.1586072 0.2146154 0.2188878 0.2197148 0.2530462 0.2860746 0.3391015 0.3616472 0.3623083 0.3696159 0.3803863 0.4886152 0.5004406 0.5361178 0.5666420 0.7205890 0.7709397 0.7948599 0.8111386 0.8391807 0.8570456 0.8718919 0.8932371 0.9028298 0.9174797 0.9679738 0.9755724 1.0127067 1.0471675 1.1217468 1.1379903 1.1641799 1.2063723 1.2395438 1.2803942 1.3057637 1.3438131 1.3743367 1.4234119 1.4547710 1.4922072 1.5151324 1.5534470 1.5958373 1.6731071 1.6899518 1.7142024 1.7347661 1.7407823 1.7644604 1.7939269 1.8515649 1.8643270 1.8858730 1.9157272 1.9887969 1.9918324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4733.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1092.271 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.702 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.7 K= 0.10714 0.32143 0.50000 343 MATRIX SIZE 948 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835512 -3.4819459 -3.4811828 -3.4795889 -3.4730141 -3.4725073 -2.0988129 -2.0986967 -2.0980395 -2.0979962 -2.0979252 -2.0979172 -2.0978353 -2.0977954 -2.0965469 -2.0965024 -2.0845156 -2.0822325 -1.3137312 -1.2966891 -0.7723859 -0.7704715 -0.7634240 -0.7624018 -0.7605230 -0.7477396 -0.3625328 -0.3114109 0.0205812 0.0372509 0.0471251 0.0532064 0.0626065 0.1001213 0.1352911 0.1583196 0.2147881 0.2190974 0.2196364 0.2530165 0.2860683 0.3391500 0.3616483 0.3623027 0.3696130 0.3803297 0.4886781 0.5008403 0.5362325 0.5669076 0.7202605 0.7711447 0.7944320 0.8113128 0.8376284 0.8604914 0.8808967 0.8811438 0.9032393 0.9159767 0.9682564 0.9745111 1.0102199 1.0476491 1.1224576 1.1370330 1.1648264 1.2104426 1.2403913 1.2820367 1.3063124 1.3589528 1.3615113 1.4330238 1.4603878 1.4923771 1.4964956 1.5489170 1.5949292 1.6736667 1.6876641 1.7109886 1.7381143 1.7453515 1.7591945 1.7893564 1.8530292 1.8631758 1.8849846 1.9171333 1.9955318 1.9980476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 568.740 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.578 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.35714 0.00000 344 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4833865 -3.4816785 -3.4814558 -3.4797581 -3.4729678 -3.4725527 -2.0987982 -2.0986742 -2.0980554 -2.0980374 -2.0979415 -2.0979326 -2.0978472 -2.0978020 -2.0965441 -2.0965400 -2.0841311 -2.0822640 -1.3125701 -1.2986942 -0.7716685 -0.7713831 -0.7640570 -0.7627932 -0.7595530 -0.7490480 -0.3554637 -0.3123607 0.0233360 0.0373116 0.0466850 0.0580108 0.0604167 0.0969197 0.1312066 0.1528702 0.2170546 0.2219366 0.2229821 0.2496679 0.2922694 0.3334096 0.3572820 0.3592247 0.3652124 0.3767775 0.4920405 0.4927006 0.5319203 0.5584828 0.7268649 0.7693938 0.7987311 0.8069814 0.8194271 0.8573237 0.8813560 0.8872962 0.9407721 0.9479833 0.9677293 0.9798205 1.0447107 1.0887216 1.1098572 1.1155263 1.1673027 1.1722822 1.2279531 1.2307660 1.2763119 1.3285915 1.3722269 1.4152998 1.4398601 1.5245941 1.5791407 1.6144808 1.6269810 1.6690863 1.6949727 1.7298566 1.7386858 1.7661864 1.7972890 1.8075367 1.8364306 1.8383217 1.8639814 1.8967414 1.9536387 1.9888027 1.9908309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 573.390 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.157 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.35714 0.08333 345 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833869 -3.4816787 -3.4814555 -3.4797579 -3.4729681 -3.4725519 -2.0988068 -2.0986880 -2.0980545 -2.0980418 -2.0979380 -2.0979269 -2.0978459 -2.0978074 -2.0965363 -2.0965315 -2.0841315 -2.0822643 -1.3125703 -1.2986943 -0.7717024 -0.7713443 -0.7640553 -0.7627925 -0.7595635 -0.7490485 -0.3554345 -0.3123845 0.0232880 0.0374607 0.0467076 0.0580004 0.0602617 0.0968888 0.1312350 0.1526585 0.2171777 0.2219259 0.2230763 0.2496531 0.2922679 0.3334551 0.3572792 0.3592138 0.3652073 0.3767136 0.4923568 0.4927957 0.5321422 0.5586485 0.7264886 0.7693970 0.7985546 0.8066563 0.8217783 0.8567927 0.8804785 0.8869390 0.9384461 0.9471804 0.9657857 0.9824471 1.0435776 1.0776525 1.1090281 1.1254744 1.1674603 1.1771114 1.2274533 1.2360458 1.2769030 1.3313853 1.3724511 1.4147328 1.4386321 1.5231520 1.5774397 1.6057016 1.6235840 1.6750681 1.6954451 1.7267657 1.7390311 1.7656473 1.7942430 1.8094283 1.8324215 1.8426942 1.8659698 1.9024090 1.9522511 1.9790432 1.9865932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4057.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1607.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 565.155 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.949 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.35714 0.16667 346 MATRIX SIZE 948 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833869 -3.4816791 -3.4814552 -3.4797571 -3.4729665 -3.4725523 -2.0987890 -2.0986894 -2.0980527 -2.0980362 -2.0979392 -2.0979224 -2.0978387 -2.0978001 -2.0965289 -2.0965091 -2.0841307 -2.0822648 -1.3125702 -1.2986943 -0.7717690 -0.7712598 -0.7640493 -0.7627833 -0.7595892 -0.7490528 -0.3553540 -0.3124500 0.0231583 0.0378830 0.0467671 0.0579636 0.0598336 0.0968049 0.1313206 0.1520798 0.2174777 0.2219822 0.2232978 0.2496147 0.2922567 0.3335740 0.3572802 0.3591820 0.3651885 0.3765411 0.4928792 0.4934102 0.5327398 0.5591079 0.7255154 0.7695030 0.7979548 0.8065109 0.8276068 0.8549097 0.8777526 0.8868973 0.9328100 0.9435176 0.9654563 0.9847894 1.0395631 1.0612207 1.1093445 1.1397600 1.1676641 1.1866748 1.2287237 1.2500200 1.2790283 1.3383434 1.3737975 1.4124181 1.4363545 1.5190544 1.5714433 1.5856048 1.6158056 1.6870053 1.6951321 1.7208986 1.7390788 1.7641253 1.7883930 1.8110407 1.8297521 1.8440713 1.8719625 1.9161131 1.9507208 1.9698538 1.9742387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1562.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 546.219 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.628 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.35714 0.25000 347 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833865 -3.4816792 -3.4814548 -3.4797568 -3.4729662 -3.4725524 -2.0987805 -2.0986811 -2.0980535 -2.0980291 -2.0979350 -2.0979249 -2.0978263 -2.0977914 -2.0965403 -2.0965052 -2.0841298 -2.0822657 -1.3125702 -1.2986938 -0.7718338 -0.7711702 -0.7640445 -0.7627713 -0.7596259 -0.7490596 -0.3552436 -0.3125401 0.0229833 0.0384941 0.0468473 0.0578672 0.0592538 0.0966907 0.1314567 0.1512864 0.2177837 0.2222192 0.2235328 0.2495588 0.2922419 0.3337362 0.3572773 0.3591363 0.3651665 0.3762931 0.4931773 0.4946963 0.5335255 0.5597614 0.7242957 0.7698868 0.7970144 0.8069931 0.8346384 0.8520282 0.8736886 0.8887898 0.9245320 0.9392979 0.9664746 0.9841825 1.0318070 1.0502309 1.1121644 1.1507823 1.1668882 1.1968537 1.2317549 1.2703706 1.2836350 1.3447412 1.3788993 1.4075794 1.4365964 1.5121545 1.5596819 1.5607862 1.6084292 1.6912318 1.7009585 1.7161248 1.7371112 1.7624578 1.7821438 1.8097445 1.8246454 1.8436824 1.8845510 1.9212722 1.9574818 1.9626491 1.9773425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4044.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1572.737 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 595.985 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.508 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.10714 0.35714 0.33333 348 MATRIX SIZE 947 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833871 -3.4816790 -3.4814546 -3.4797574 -3.4729663 -3.4725528 -2.0987877 -2.0986846 -2.0980481 -2.0980302 -2.0979291 -2.0979263 -2.0978452 -2.0977994 -2.0965302 -2.0965155 -2.0841288 -2.0822664 -1.3125702 -1.2986942 -0.7718850 -0.7710961 -0.7640399 -0.7627598 -0.7596641 -0.7490670 -0.3551329 -0.3126308 0.0228093 0.0391545 0.0469251 0.0576358 0.0587532 0.0965772 0.1316155 0.1504877 0.2179700 0.2226454 0.2236873 0.2494907 0.2922234 0.3338997 0.3572694 0.3590889 0.3651415 0.3760341 0.4934456 0.4960513 0.5342644 0.5604451 0.7232022 0.7705652 0.7960297 0.8076886 0.8379568 0.8523661 0.8709490 0.8920334 0.9140663 0.9361427 0.9661093 0.9824624 1.0222424 1.0465950 1.1152526 1.1566614 1.1658464 1.2081066 1.2346518 1.2866073 1.2948007 1.3467906 1.3874418 1.4039230 1.4429468 1.5000615 1.5343587 1.5453521 1.6039882 1.6896301 1.7084618 1.7157772 1.7312644 1.7620515 1.7765331 1.8028335 1.8218665 1.8479144 1.8949738 1.9102610 1.9623010 1.9787414 1.9959667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4748.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1075.057 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.138 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.10714 0.35714 0.41667 349 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833868 -3.4816793 -3.4814552 -3.4797574 -3.4729668 -3.4725534 -2.0987905 -2.0986886 -2.0980615 -2.0980265 -2.0979320 -2.0979258 -2.0978435 -2.0977999 -2.0965473 -2.0965155 -2.0841283 -2.0822676 -1.3125708 -1.2986943 -0.7719181 -0.7710475 -0.7640378 -0.7627514 -0.7596923 -0.7490734 -0.3550513 -0.3126975 0.0226834 0.0396759 0.0469797 0.0572981 0.0585128 0.0964961 0.1317487 0.1498978 0.2180418 0.2231231 0.2236908 0.2494368 0.2922125 0.3340173 0.3572643 0.3590531 0.3651249 0.3758410 0.4936418 0.4970674 0.5347728 0.5609778 0.7224835 0.7712702 0.7952709 0.8082128 0.8359186 0.8557875 0.8740512 0.8931411 0.9039980 0.9342149 0.9644300 0.9813948 1.0154584 1.0462924 1.1172405 1.1569292 1.1667058 1.2193742 1.2352130 1.2942202 1.3061393 1.3508341 1.3824187 1.4172333 1.4552771 1.4821612 1.5090166 1.5348185 1.6022664 1.6904870 1.7062434 1.7211349 1.7252099 1.7627551 1.7726040 1.7946852 1.8255511 1.8518095 1.8930936 1.9013630 1.9787164 1.9976374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1557.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 569.362 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.733 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.35714 0.50000 350 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4833865 -3.4816791 -3.4814549 -3.4797571 -3.4729657 -3.4725529 -2.0987899 -2.0986858 -2.0980554 -2.0980081 -2.0979288 -2.0979174 -2.0978291 -2.0977953 -2.0965394 -2.0964994 -2.0841279 -2.0822677 -1.3125708 -1.2986940 -0.7719282 -0.7710293 -0.7640354 -0.7627479 -0.7597015 -0.7490744 -0.3550213 -0.3127217 0.0226383 0.0398773 0.0470009 0.0571355 0.0584548 0.0964670 0.1318024 0.1496809 0.2180577 0.2234798 0.2235247 0.2494175 0.2922102 0.3340651 0.3572642 0.3590449 0.3651228 0.3757749 0.4937151 0.4974497 0.5349530 0.5611792 0.7222414 0.7715809 0.7949905 0.8084007 0.8346172 0.8565887 0.8814889 0.8871602 0.9014932 0.9335623 0.9634905 0.9810694 1.0131580 1.0464902 1.1179309 1.1562244 1.1674263 1.2255699 1.2338030 1.2978686 1.3076683 1.3574872 1.3748373 1.4314114 1.4558730 1.4853017 1.4861055 1.5314839 1.6019652 1.6915565 1.7050368 1.7185327 1.7268825 1.7633333 1.7711408 1.7914889 1.8282758 1.8534113 1.8860407 1.9024299 1.9878231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4778.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1081.868 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.273 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.10714 0.39286 0.00000 351 MATRIX SIZE 951 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4831991 -3.4817295 -3.4814105 -3.4799487 -3.4729174 -3.4726013 -2.0987654 -2.0986796 -2.0980715 -2.0980671 -2.0979396 -2.0979372 -2.0978452 -2.0978115 -2.0965374 -2.0965302 -2.0837613 -2.0823405 -1.3112599 -1.3007111 -0.7716167 -0.7712365 -0.7646625 -0.7632204 -0.7585960 -0.7504865 -0.3479836 -0.3146161 0.0260756 0.0395639 0.0455775 0.0560523 0.0632193 0.0929110 0.1279272 0.1441271 0.2210138 0.2268267 0.2269395 0.2463168 0.2984585 0.3284368 0.3528330 0.3579277 0.3605034 0.3722783 0.4908612 0.4963699 0.5305442 0.5530493 0.7303825 0.7654799 0.7965141 0.8068183 0.8230509 0.8523690 0.8824854 0.8880708 0.9439853 0.9471979 0.9843705 0.9867356 1.0360695 1.0912638 1.1085690 1.1200506 1.1752539 1.1778461 1.2182460 1.2222047 1.3002215 1.3363159 1.3715900 1.4417311 1.4473658 1.5243018 1.5675143 1.6012277 1.6189808 1.6467400 1.7173051 1.7291510 1.7436914 1.7504319 1.7826784 1.8006092 1.8308946 1.8473839 1.8618331 1.9085954 1.9664361 1.9860652 1.9980337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 561.586 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.068 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.39286 0.08333 352 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4831989 -3.4817291 -3.4814103 -3.4799484 -3.4729162 -3.4726006 -2.0987534 -2.0986835 -2.0980662 -2.0980635 -2.0979392 -2.0979299 -2.0978468 -2.0977995 -2.0965191 -2.0965149 -2.0837609 -2.0823405 -1.3112598 -1.3007110 -0.7716056 -0.7712382 -0.7646581 -0.7632176 -0.7586041 -0.7504886 -0.3479529 -0.3146356 0.0260028 0.0396965 0.0456066 0.0558410 0.0632561 0.0928718 0.1280081 0.1440179 0.2210059 0.2267659 0.2271315 0.2463136 0.2984557 0.3284760 0.3528365 0.3579098 0.3604984 0.3722140 0.4911831 0.4964496 0.5307514 0.5531993 0.7301295 0.7657584 0.7966002 0.8064029 0.8246951 0.8517677 0.8816331 0.8877630 0.9429657 0.9459278 0.9812176 0.9894506 1.0353389 1.0817775 1.1071833 1.1279219 1.1763526 1.1838622 1.2190745 1.2254419 1.3007339 1.3398515 1.3715999 1.4395203 1.4466945 1.5228430 1.5646353 1.5924383 1.6177147 1.6518445 1.7188820 1.7257241 1.7391423 1.7538984 1.7827901 1.8049252 1.8272461 1.8490089 1.8638794 1.9138031 1.9620013 1.9777563 1.9987586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1649.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 555.269 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.354 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.39286 0.16667 353 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4831986 -3.4817282 -3.4814105 -3.4799484 -3.4729161 -3.4726005 -2.0987478 -2.0986775 -2.0980600 -2.0980506 -2.0979389 -2.0979244 -2.0978303 -2.0978036 -2.0965207 -2.0965030 -2.0837604 -2.0823408 -1.3112599 -1.3007108 -0.7715743 -0.7712438 -0.7646522 -0.7632105 -0.7586305 -0.7505009 -0.3478693 -0.3146898 0.0258066 0.0400758 0.0456764 0.0552542 0.0633462 0.0927639 0.1282381 0.1437110 0.2209706 0.2268013 0.2274430 0.2463024 0.2984458 0.3285746 0.3528380 0.3578493 0.3604792 0.3720229 0.4920651 0.4966611 0.5313093 0.5536081 0.7294940 0.7665560 0.7966866 0.8058168 0.8284838 0.8500600 0.8786981 0.8881420 0.9383645 0.9439195 0.9790049 0.9900164 1.0326635 1.0664903 1.1065099 1.1393338 1.1793029 1.1944854 1.2219347 1.2369712 1.3028570 1.3499940 1.3713153 1.4338718 1.4446646 1.5186811 1.5557247 1.5731959 1.6139367 1.6619812 1.7157021 1.7205551 1.7390503 1.7542561 1.7842802 1.8097982 1.8259973 1.8469735 1.8693713 1.9284547 1.9538414 1.9712069 1.9891734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 554.492 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.312 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.39286 0.25000 354 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4831986 -3.4817278 -3.4814107 -3.4799480 -3.4729156 -3.4726010 -2.0987477 -2.0986762 -2.0980634 -2.0980354 -2.0979326 -2.0979243 -2.0978223 -2.0977976 -2.0965316 -2.0964993 -2.0837596 -2.0823413 -1.3112599 -1.3007109 -0.7715312 -0.7712549 -0.7646456 -0.7632016 -0.7586664 -0.7505180 -0.3477550 -0.3147644 0.0255426 0.0406513 0.0457517 0.0544219 0.0634513 0.0926214 0.1285748 0.1432716 0.2209020 0.2269558 0.2277821 0.2462826 0.2984327 0.3287073 0.3528375 0.3577682 0.3604577 0.3717593 0.4932890 0.4969502 0.5320592 0.5541681 0.7288004 0.7677769 0.7965161 0.8058074 0.8316577 0.8483046 0.8748867 0.8905474 0.9299600 0.9424544 0.9772934 0.9882838 1.0276662 1.0546587 1.1087211 1.1484348 1.1802039 1.2045776 1.2267734 1.2557436 1.3081610 1.3639390 1.3712459 1.4276629 1.4419732 1.5116038 1.5403242 1.5501951 1.6108210 1.6717247 1.7054226 1.7203581 1.7429687 1.7491476 1.7857092 1.8072744 1.8320615 1.8435280 1.8767923 1.9418419 1.9537759 1.9737795 1.9776921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1524.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1064.840 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.750 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.10714 0.39286 0.33333 355 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4831986 -3.4817281 -3.4814108 -3.4799483 -3.4729158 -3.4726008 -2.0987423 -2.0986795 -2.0980658 -2.0980402 -2.0979329 -2.0979305 -2.0978270 -2.0977981 -2.0965179 -2.0965059 -2.0837588 -2.0823422 -1.3112601 -1.3007109 -0.7714828 -0.7712721 -0.7646394 -0.7631925 -0.7587028 -0.7505358 -0.3476401 -0.3148399 0.0252835 0.0413181 0.0457915 0.0535405 0.0635387 0.0924823 0.1289419 0.1428056 0.2208142 0.2271600 0.2280940 0.2462549 0.2984159 0.3288404 0.3528368 0.3576823 0.3604339 0.3714928 0.4945384 0.4972333 0.5327955 0.5547348 0.7283097 0.7691895 0.7961281 0.8063623 0.8311759 0.8479268 0.8741203 0.8943741 0.9192869 0.9411268 0.9737204 0.9872112 1.0213054 1.0487867 1.1119020 1.1552611 1.1780558 1.2142263 1.2321831 1.2740544 1.3172876 1.3636378 1.3878055 1.4215477 1.4435170 1.4978403 1.5213988 1.5283130 1.6099907 1.6793163 1.6984733 1.7202662 1.7398973 1.7468612 1.7825691 1.8033466 1.8349108 1.8507142 1.8835526 1.9361203 1.9530051 1.9858722 1.9955824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1649.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 569.362 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.259 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.10714 0.39286 0.41667 356 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4831992 -3.4817281 -3.4814107 -3.4799480 -3.4729162 -3.4726018 -2.0987392 -2.0986776 -2.0980737 -2.0980462 -2.0979346 -2.0979311 -2.0978333 -2.0978046 -2.0965349 -2.0965060 -2.0837584 -2.0823432 -1.3112605 -1.3007110 -0.7714383 -0.7712927 -0.7646359 -0.7631861 -0.7587308 -0.7505502 -0.3475555 -0.3148955 0.0250969 0.0418941 0.0457776 0.0528516 0.0635942 0.0923841 0.1292294 0.1424454 0.2207401 0.2273234 0.2283161 0.2462300 0.2984066 0.3289339 0.3528397 0.3576188 0.3604195 0.3712936 0.4954717 0.4974342 0.5333214 0.5551558 0.7280851 0.7703648 0.7957642 0.8070494 0.8285553 0.8473578 0.8792512 0.8969374 0.9087931 0.9399110 0.9698098 0.9869667 1.0164378 1.0468689 1.1143856 1.1594818 1.1752541 1.2224810 1.2355384 1.2869088 1.3241026 1.3630350 1.4100199 1.4142647 1.4552828 1.4737350 1.5003773 1.5157332 1.6108039 1.6836379 1.6960215 1.7207198 1.7310412 1.7488127 1.7770969 1.7997404 1.8380629 1.8652115 1.8871687 1.9124281 1.9691909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 866.450 Mflops Seclr4(Backtransform (CPU)) : 0.100 200.165 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.10714 0.39286 0.50000 357 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4831990 -3.4817278 -3.4814107 -3.4799475 -3.4729151 -3.4726017 -2.0987385 -2.0986748 -2.0980610 -2.0980356 -2.0979267 -2.0979241 -2.0978264 -2.0977889 -2.0965218 -2.0964931 -2.0837580 -2.0823433 -1.3112603 -1.3007108 -0.7714174 -0.7713036 -0.7646321 -0.7631830 -0.7587396 -0.7505537 -0.3475244 -0.3149157 0.0250296 0.0421333 0.0457583 0.0525877 0.0636133 0.0923491 0.1293410 0.1423094 0.2207117 0.2273862 0.2284005 0.2462217 0.2984073 0.3289734 0.3528395 0.3576001 0.3604187 0.3712255 0.4958227 0.4975063 0.5335144 0.5553148 0.7280365 0.7708340 0.7956236 0.8073768 0.8272502 0.8468432 0.8854305 0.8940431 0.9052695 0.9393458 0.9681715 0.9868935 1.0147626 1.0464908 1.1153575 1.1608336 1.1741030 1.2261694 1.2362664 1.2921188 1.3243214 1.3661269 1.4073463 1.4302287 1.4527243 1.4761410 1.4771591 1.5127946 1.6114224 1.6847038 1.6960383 1.7222268 1.7259278 1.7495220 1.7747235 1.7981154 1.8398638 1.8771461 1.8906892 1.8945559 1.9799435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 578.457 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.887 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.42857 0.00000 358 MATRIX SIZE 949 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4829899 -3.4820003 -3.4811436 -3.4801602 -3.4728652 -3.4726517 -2.0987448 -2.0986785 -2.0980849 -2.0980736 -2.0979381 -2.0979334 -2.0978382 -2.0978120 -2.0965347 -2.0965274 -2.0834186 -2.0824619 -1.3098017 -1.3027016 -0.7715918 -0.7709315 -0.7650541 -0.7637229 -0.7575091 -0.7519984 -0.3406942 -0.3179196 0.0292370 0.0418341 0.0434338 0.0522454 0.0684145 0.0884324 0.1262498 0.1370192 0.2237489 0.2294772 0.2323240 0.2436690 0.3043987 0.3236572 0.3495736 0.3557782 0.3578615 0.3679430 0.4914137 0.4979987 0.5307099 0.5474790 0.7356541 0.7605302 0.7953636 0.8048907 0.8271522 0.8474607 0.8800301 0.8908566 0.9432924 0.9510852 0.9903171 1.0073766 1.0284952 1.0947666 1.1015921 1.1150905 1.1814432 1.1820805 1.2094289 1.2166129 1.3173012 1.3619518 1.3655597 1.4580007 1.4792409 1.5165952 1.5517498 1.5869098 1.5939868 1.6482059 1.6910989 1.7242561 1.7433778 1.7587322 1.7787643 1.7919345 1.8301430 1.8470063 1.8810583 1.9134017 1.9864420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1592.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 595.350 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.217 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.10714 0.42857 0.08333 359 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4829892 -3.4819997 -3.4811438 -3.4801595 -3.4728643 -3.4726512 -2.0987277 -2.0986810 -2.0980793 -2.0980769 -2.0979369 -2.0979343 -2.0978432 -2.0978096 -2.0965170 -2.0965120 -2.0834185 -2.0824619 -1.3098016 -1.3027012 -0.7715759 -0.7709339 -0.7650494 -0.7637208 -0.7575178 -0.7520042 -0.3406665 -0.3179307 0.0291359 0.0418366 0.0435275 0.0520922 0.0684334 0.0883934 0.1263621 0.1370000 0.2237171 0.2294943 0.2323877 0.2436784 0.3043998 0.3236863 0.3495806 0.3557787 0.3578267 0.3678821 0.4916897 0.4980938 0.5308907 0.5476146 0.7355903 0.7609720 0.7955653 0.8048638 0.8275532 0.8467378 0.8796169 0.8907112 0.9429580 0.9493574 0.9899228 1.0061398 1.0280826 1.0839091 1.1028785 1.1219583 1.1827990 1.1892283 1.2107010 1.2184304 1.3187974 1.3615973 1.3687676 1.4545289 1.4790548 1.5151491 1.5499049 1.5763837 1.5970898 1.6488001 1.6898607 1.7227137 1.7421786 1.7618043 1.7766138 1.7993776 1.8303545 1.8491078 1.8769759 1.9184790 1.9782863 1.9948374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4658.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1524.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 564.688 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.527 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.42857 0.16667 360 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4829895 -3.4819990 -3.4811440 -3.4801591 -3.4728639 -3.4726514 -2.0987250 -2.0986750 -2.0980807 -2.0980636 -2.0979360 -2.0979305 -2.0978267 -2.0978144 -2.0965178 -2.0965030 -2.0834182 -2.0824620 -1.3098015 -1.3027014 -0.7715352 -0.7709421 -0.7650446 -0.7637167 -0.7575442 -0.7520219 -0.3405914 -0.3179618 0.0288613 0.0418818 0.0437396 0.0516711 0.0684823 0.0882869 0.1266750 0.1369376 0.2236285 0.2295282 0.2325551 0.2437052 0.3043964 0.3237574 0.3495822 0.3557764 0.3577343 0.3676998 0.4924507 0.4983541 0.5313749 0.5479886 0.7354899 0.7622143 0.7960017 0.8049121 0.8281080 0.8447866 0.8785002 0.8910937 0.9413455 0.9447807 0.9896136 1.0017872 1.0265951 1.0688765 1.1039372 1.1316191 1.1882167 1.2004511 1.2148328 1.2264910 1.3237767 1.3631286 1.3759441 1.4458227 1.4776145 1.5111212 1.5427715 1.5577029 1.5966290 1.6516536 1.6861110 1.7172273 1.7430098 1.7638202 1.7776172 1.8122229 1.8337589 1.8492992 1.8723115 1.9313630 1.9659419 1.9887228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1628.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 562.155 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.42857 0.25000 361 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4829895 -3.4819987 -3.4811439 -3.4801587 -3.4728633 -3.4726517 -2.0987252 -2.0986782 -2.0980726 -2.0980484 -2.0979312 -2.0979265 -2.0978235 -2.0977996 -2.0965274 -2.0965031 -2.0834174 -2.0824624 -1.3098019 -1.3027014 -0.7714747 -0.7709583 -0.7650382 -0.7637114 -0.7575800 -0.7520469 -0.3404881 -0.3180049 0.0284934 0.0420271 0.0439508 0.0510867 0.0685433 0.0881471 0.1271219 0.1368302 0.2235051 0.2295777 0.2327850 0.2437352 0.3043909 0.3238562 0.3495860 0.3557702 0.3576069 0.3674575 0.4935015 0.4987090 0.5320316 0.5484953 0.7355752 0.7640637 0.7963353 0.8053577 0.8271469 0.8423240 0.8778718 0.8933275 0.9347410 0.9413417 0.9898500 0.9951808 1.0237542 1.0569439 1.1072585 1.1396631 1.1904902 1.2096560 1.2213011 1.2427896 1.3333608 1.3667417 1.3864831 1.4361543 1.4736865 1.5051775 1.5253081 1.5384242 1.5950251 1.6560782 1.6805360 1.7129901 1.7444145 1.7571398 1.7839623 1.8191658 1.8406741 1.8473286 1.8776404 1.9455479 1.9638269 1.9863456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 937 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4570.316 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1678.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 863.682 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.933 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.10714 0.42857 0.33333 362 MATRIX SIZE 937 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4829896 -3.4819989 -3.4811438 -3.4801583 -3.4728636 -3.4726512 -2.0987255 -2.0986799 -2.0980656 -2.0980476 -2.0979290 -2.0979176 -2.0978217 -2.0978032 -2.0965103 -2.0965011 -2.0834167 -2.0824630 -1.3098020 -1.3027013 -0.7714087 -0.7709811 -0.7650319 -0.7637045 -0.7576153 -0.7520732 -0.3403845 -0.3180486 0.0281334 0.0422698 0.0440680 0.0504941 0.0685982 0.0880132 0.1275952 0.1366925 0.2233795 0.2296291 0.2330206 0.2437611 0.3043896 0.3239532 0.3495873 0.3557606 0.3574818 0.3672124 0.4945654 0.4990619 0.5326873 0.5489965 0.7359391 0.7661433 0.7963818 0.8064055 0.8237841 0.8398355 0.8801318 0.8973574 0.9245097 0.9383254 0.9876939 0.9912303 1.0201604 1.0497738 1.1115911 1.1465348 1.1884914 1.2145211 1.2312253 1.2594408 1.3471455 1.3701950 1.4003524 1.4320372 1.4666243 1.4973635 1.5009794 1.5190759 1.5950619 1.6599895 1.6748801 1.7133839 1.7443686 1.7495160 1.7810951 1.8198539 1.8392455 1.8665612 1.8859788 1.9510626 1.9667224 1.9893581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4599.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 560.363 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.329 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.42857 0.41667 363 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4829899 -3.4819990 -3.4811441 -3.4801581 -3.4728635 -3.4726522 -2.0987200 -2.0986819 -2.0980736 -2.0980535 -2.0979368 -2.0979175 -2.0978238 -2.0977984 -2.0965149 -2.0965002 -2.0834165 -2.0824636 -1.3098021 -1.3027015 -0.7713548 -0.7710044 -0.7650283 -0.7637004 -0.7576421 -0.7520927 -0.3403084 -0.3180813 0.0278743 0.0425325 0.0440704 0.0500552 0.0686340 0.0879185 0.1279602 0.1365700 0.2232833 0.2296671 0.2331967 0.2437753 0.3043865 0.3240225 0.3495886 0.3557522 0.3573903 0.3670304 0.4953521 0.4993175 0.5331635 0.5493611 0.7363998 0.7678486 0.7962670 0.8079941 0.8195220 0.8375933 0.8860784 0.9010813 0.9142130 0.9347957 0.9835700 0.9910334 1.0174248 1.0464181 1.1152127 1.1515048 1.1853547 1.2166747 1.2396680 1.2711606 1.3553623 1.3784367 1.4147368 1.4367551 1.4587683 1.4753777 1.4905134 1.5007635 1.5959594 1.6621823 1.6714368 1.7172117 1.7385005 1.7477597 1.7744499 1.8129766 1.8493670 1.8819267 1.8957565 1.9409728 1.9674679 1.9989147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1538.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 692.153 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.10714 0.42857 0.50000 364 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4829902 -3.4819991 -3.4811441 -3.4801580 -3.4728630 -3.4726523 -2.0987245 -2.0986837 -2.0980776 -2.0980532 -2.0979393 -2.0979197 -2.0978272 -2.0977893 -2.0965107 -2.0964963 -2.0834164 -2.0824640 -1.3098024 -1.3027013 -0.7713329 -0.7710164 -0.7650264 -0.7636993 -0.7576516 -0.7520992 -0.3402803 -0.3180931 0.0277801 0.0426571 0.0440430 0.0498939 0.0686466 0.0878847 0.1280983 0.1365201 0.2232475 0.2296821 0.2332618 0.2437806 0.3043848 0.3240497 0.3495881 0.3557482 0.3573568 0.3669647 0.4956435 0.4994104 0.5333365 0.5494945 0.7366149 0.7685156 0.7961992 0.8090969 0.8172724 0.8366388 0.8915247 0.9002389 0.9101273 0.9329225 0.9820853 0.9909623 1.0164796 1.0454586 1.1166741 1.1533296 1.1839261 1.2172957 1.2428580 1.2755172 1.3549844 1.3881319 1.4192405 1.4459010 1.4504767 1.4701087 1.4773860 1.4958927 1.5964041 1.6628275 1.6704263 1.7202974 1.7342172 1.7478369 1.7715098 1.8099587 1.8544287 1.8839545 1.9166997 1.9177032 1.9799398 1.9933719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3505.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1088.974 Mflops Seclr4(Backtransform (CPU)) : 0.100 200.506 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.2, HORB = 0.0, DIAG = 1.7 K= 0.10714 0.46429 0.00000 365 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4827616 -3.4822646 -3.4808819 -3.4803875 -3.4728123 -3.4727037 -2.0987098 -2.0986976 -2.0980875 -2.0980746 -2.0979305 -2.0979217 -2.0978450 -2.0978164 -2.0965311 -2.0965205 -2.0831125 -2.0826310 -1.3082022 -1.3046313 -0.7713772 -0.7708863 -0.7650831 -0.7642687 -0.7562943 -0.7535093 -0.3338348 -0.3222810 0.0327734 0.0402734 0.0441461 0.0491501 0.0735667 0.0836350 0.1263019 0.1316730 0.2262524 0.2298753 0.2368369 0.2418047 0.3098289 0.3191279 0.3481390 0.3516867 0.3588918 0.3641082 0.4931559 0.4974205 0.5330003 0.5420195 0.7419868 0.7548705 0.7958385 0.8014812 0.8318344 0.8423408 0.8811035 0.8890319 0.9460386 0.9518372 0.9975123 1.0132355 1.0377911 1.0848238 1.0989412 1.1088379 1.1850951 1.1855059 1.2061342 1.2115007 1.3278614 1.3500644 1.4103293 1.4722562 1.4960376 1.5125394 1.5308842 1.5726471 1.5823023 1.6436457 1.6647681 1.7065048 1.7592497 1.7652946 1.7784946 1.7859295 1.8354525 1.8437060 1.8962876 1.9082910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1538.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 576.794 Mflops Seclr4(Backtransform (CPU)) : 0.100 198.810 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.10714 0.46429 0.08333 366 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4827619 -3.4822639 -3.4808820 -3.4803869 -3.4728105 -3.4727037 -2.0987040 -2.0986866 -2.0980793 -2.0980790 -2.0979305 -2.0979189 -2.0978282 -2.0978150 -2.0965104 -2.0965055 -2.0831121 -2.0826309 -1.3082020 -1.3046315 -0.7713651 -0.7708836 -0.7650805 -0.7642660 -0.7563019 -0.7535161 -0.3338141 -0.3222811 0.0326460 0.0401252 0.0442906 0.0490945 0.0735682 0.0836049 0.1264199 0.1317254 0.2262224 0.2298700 0.2368736 0.2418291 0.3098318 0.3191463 0.3481413 0.3516880 0.3588579 0.3640498 0.4933783 0.4975497 0.5331543 0.5421509 0.7421409 0.7553251 0.7960952 0.8017125 0.8313174 0.8414711 0.8811295 0.8891598 0.9454432 0.9504453 0.9970707 1.0119951 1.0360905 1.0764914 1.1015556 1.1131756 1.1878153 1.1921653 1.2068643 1.2127486 1.3296600 1.3511528 1.4116694 1.4688016 1.4954563 1.5123159 1.5302488 1.5638375 1.5823236 1.6409599 1.6656239 1.7050543 1.7585837 1.7687133 1.7771682 1.7939176 1.8352531 1.8452932 1.8905612 1.9129199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 867.956 Mflops Seclr4(Backtransform (CPU)) : 0.110 183.134 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.10714 0.46429 0.16667 367 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4827621 -3.4822639 -3.4808819 -3.4803866 -3.4728107 -3.4727038 -2.0987015 -2.0986858 -2.0980819 -2.0980764 -2.0979336 -2.0979198 -2.0978261 -2.0978157 -2.0965148 -2.0965107 -2.0831120 -2.0826310 -1.3082022 -1.3046316 -0.7713320 -0.7708771 -0.7650784 -0.7642649 -0.7563289 -0.7535388 -0.3337578 -0.3222826 0.0322996 0.0397586 0.0446330 0.0489470 0.0735711 0.0835215 0.1267463 0.1318603 0.2261358 0.2298485 0.2369654 0.2418870 0.3098381 0.3191902 0.3481418 0.3516818 0.3587436 0.3638914 0.4939923 0.4978961 0.5335682 0.5425090 0.7426395 0.7566407 0.7967035 0.8023423 0.8295228 0.8390131 0.8814735 0.8900465 0.9433991 0.9462780 0.9961326 1.0079726 1.0321828 1.0635202 1.1050951 1.1209669 1.1952099 1.2050294 1.2088855 1.2185179 1.3357773 1.3548963 1.4156426 1.4598601 1.4931776 1.5113506 1.5273595 1.5447157 1.5773404 1.6365002 1.6668609 1.7025865 1.7546182 1.7671632 1.7875328 1.8112211 1.8338927 1.8444498 1.8862983 1.9227590 1.9926889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1557.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 579.153 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.405 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.10714 0.46429 0.25000 368 MATRIX SIZE 938 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4827621 -3.4822639 -3.4808819 -3.4803861 -3.4728106 -3.4727040 -2.0987017 -2.0986849 -2.0980801 -2.0980645 -2.0979305 -2.0979181 -2.0978196 -2.0978165 -2.0965199 -2.0964984 -2.0831118 -2.0826311 -1.3082023 -1.3046316 -0.7712840 -0.7708700 -0.7650753 -0.7642620 -0.7563648 -0.7535696 -0.3336804 -0.3222848 0.0318355 0.0393203 0.0450265 0.0487514 0.0735733 0.0834125 0.1272014 0.1320292 0.2260191 0.2298169 0.2370943 0.2419638 0.3098518 0.3192545 0.3481426 0.3516737 0.3585911 0.3636775 0.4948362 0.4983729 0.5341319 0.5429950 0.7435920 0.7586631 0.7973021 0.8033051 0.8260414 0.8355009 0.8830544 0.8926092 0.9381856 0.9407336 0.9951823 1.0019664 1.0281486 1.0527865 1.1101779 1.1284884 1.1981236 1.2100769 1.2196116 1.2325038 1.3476766 1.3621082 1.4221400 1.4487191 1.4882416 1.5081523 1.5188962 1.5226108 1.5690271 1.6323564 1.6685068 1.7017770 1.7508239 1.7603650 1.7990296 1.8232751 1.8341634 1.8447476 1.8948901 1.9381725 1.9856395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 654.995 Mflops Seclr4(Backtransform (CPU)) : 0.100 200.165 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.10714 0.46429 0.33333 369 MATRIX SIZE 938 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4827623 -3.4822638 -3.4808820 -3.4803864 -3.4728105 -3.4727039 -2.0987020 -2.0986881 -2.0980773 -2.0980634 -2.0979365 -2.0979236 -2.0978215 -2.0978053 -2.0965098 -2.0965005 -2.0831112 -2.0826316 -1.3082026 -1.3046319 -0.7712342 -0.7708659 -0.7650737 -0.7642591 -0.7564009 -0.7536015 -0.3336025 -0.3222875 0.0313812 0.0389250 0.0453636 0.0485631 0.0735735 0.0833075 0.1276706 0.1321779 0.2258996 0.2297825 0.2372300 0.2420354 0.3098597 0.3193184 0.3481425 0.3516647 0.3584397 0.3634619 0.4956858 0.4988486 0.5346933 0.5434743 0.7448859 0.7610318 0.7975769 0.8046143 0.8211396 0.8317165 0.8869385 0.8971013 0.9289794 0.9350120 0.9942819 0.9964097 1.0249273 1.0457935 1.1159111 1.1354768 1.1962589 1.2097383 1.2337826 1.2477627 1.3657006 1.3719342 1.4305777 1.4402570 1.4768297 1.4950427 1.5038030 1.5113647 1.5617583 1.6280058 1.6709987 1.7038324 1.7479521 1.7548752 1.7922929 1.8179223 1.8431547 1.8656284 1.9113550 1.9552806 1.9830271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 937 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3917.414 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1552.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 562.500 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.370 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.10714 0.46429 0.41667 370 MATRIX SIZE 937 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4827624 -3.4822641 -3.4808819 -3.4803864 -3.4728104 -3.4727036 -2.0987071 -2.0986880 -2.0980723 -2.0980594 -2.0979354 -2.0979215 -2.0978203 -2.0978020 -2.0965028 -2.0964994 -2.0831108 -2.0826317 -1.3082025 -1.3046317 -0.7711954 -0.7708645 -0.7650705 -0.7642570 -0.7564273 -0.7536241 -0.3335455 -0.3222896 0.0310546 0.0386515 0.0455868 0.0484301 0.0735729 0.0832335 0.1280248 0.1322716 0.2258107 0.2297561 0.2373330 0.2420877 0.3098686 0.3193641 0.3481401 0.3516599 0.3583305 0.3633079 0.4963134 0.4991975 0.5351043 0.5438210 0.7461028 0.7630541 0.7975465 0.8063308 0.8161289 0.8287168 0.8932244 0.9023646 0.9191680 0.9284718 0.9928843 0.9936206 1.0229244 1.0421040 1.1206587 1.1408707 1.1931395 1.2085513 1.2441004 1.2586553 1.3775424 1.3906394 1.4368725 1.4406587 1.4566321 1.4805185 1.4892288 1.5066222 1.5572612 1.6243966 1.6736295 1.7076416 1.7449242 1.7522051 1.7828724 1.8074925 1.8597302 1.8813927 1.9309764 1.9665745 1.9780282 1.9991389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 567.212 Mflops Seclr4(Backtransform (CPU)) : 0.030 674.547 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.10714 0.46429 0.50000 371 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4827623 -3.4822643 -3.4808818 -3.4803862 -3.4728109 -3.4727043 -2.0987016 -2.0986886 -2.0980757 -2.0980611 -2.0979359 -2.0979208 -2.0978180 -2.0978107 -2.0965120 -2.0965097 -2.0831108 -2.0826318 -1.3082024 -1.3046319 -0.7711808 -0.7708644 -0.7650707 -0.7642553 -0.7564370 -0.7536332 -0.3335246 -0.3222908 0.0309364 0.0385540 0.0456644 0.0483813 0.0735725 0.0832071 0.1281572 0.1323021 0.2257786 0.2297450 0.2373724 0.2421046 0.3098718 0.3193811 0.3481401 0.3516563 0.3582904 0.3632488 0.4965434 0.4993244 0.5352548 0.5439467 0.7466143 0.7638716 0.7974811 0.8076489 0.8134550 0.8275672 0.8983447 0.9041508 0.9142730 0.9246787 0.9917673 0.9933273 1.0222693 1.0409698 1.1225616 1.1429402 1.1916685 1.2078733 1.2478628 1.2626250 1.3793592 1.4119059 1.4241609 1.4471556 1.4521402 1.4697568 1.4828800 1.5050874 1.5557485 1.6229973 1.6748117 1.7097397 1.7432081 1.7516019 1.7790731 1.8036045 1.8667834 1.8863756 1.9491297 1.9574843 1.9838957 1.9846991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1095.910 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.356 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.7 K= 0.10714 0.50000 0.00000 372 MATRIX SIZE 946 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4825191 -3.4825191 -3.4806295 -3.4806295 -3.4727577 -3.4727577 -2.0987172 -2.0987172 -2.0980800 -2.0980800 -2.0979194 -2.0979194 -2.0978320 -2.0978320 -2.0965249 -2.0965249 -2.0828485 -2.0828485 -1.3064729 -1.3064729 -0.7710886 -0.7710886 -0.7647706 -0.7647706 -0.7549550 -0.7549550 -0.3276325 -0.3276325 0.0365516 0.0365516 0.0465423 0.0465423 0.0786518 0.0786518 0.1281062 0.1281062 0.2284822 0.2284822 0.2398928 0.2398928 0.3146515 0.3146515 0.3488990 0.3488990 0.3610254 0.3610254 0.4954431 0.4954431 0.5370110 0.5370110 0.7485980 0.7485980 0.7980448 0.7980448 0.8370024 0.8370024 0.8848370 0.8848370 0.9497102 0.9497102 1.0055870 1.0055870 1.0616388 1.0616388 1.1036361 1.1036361 1.1865689 1.1865689 1.2074918 1.2074918 1.3383788 1.3383788 1.4588895 1.4588895 1.4902176 1.4902176 1.5555415 1.5555415 1.6016248 1.6016248 1.6853594 1.6853594 1.7690213 1.7690213 1.7783688 1.7783688 1.8413065 1.8413065 1.9026059 1.9026059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1538.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 709.901 Mflops Seclr4(Backtransform (CPU)) : 0.090 220.900 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.10714 0.50000 0.08333 373 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4825193 -3.4825193 -3.4806287 -3.4806287 -3.4727567 -3.4727567 -2.0987057 -2.0987057 -2.0980752 -2.0980752 -2.0979181 -2.0979181 -2.0978229 -2.0978229 -2.0965075 -2.0965075 -2.0828482 -2.0828482 -1.3064729 -1.3064729 -0.7710801 -0.7710801 -0.7647689 -0.7647689 -0.7549625 -0.7549625 -0.3276214 -0.3276214 0.0364095 0.0364095 0.0465853 0.0465853 0.0786368 0.0786368 0.1282051 0.1282051 0.2284608 0.2284608 0.2399208 0.2399208 0.3146601 0.3146601 0.3489073 0.3489073 0.3609802 0.3609802 0.4956163 0.4956163 0.5371490 0.5371490 0.7489403 0.7489403 0.7983288 0.7983288 0.8361245 0.8361245 0.8850598 0.8850598 0.9487303 0.9487303 1.0048252 1.0048252 1.0576608 1.0576608 1.1060185 1.1060185 1.1913496 1.1913496 1.2082919 1.2082919 1.3399564 1.3399564 1.4587789 1.4587789 1.4892010 1.4892010 1.5518583 1.5518583 1.5991135 1.5991135 1.6848020 1.6848020 1.7679861 1.7679861 1.7844839 1.7844839 1.8410817 1.8410817 1.9021954 1.9021954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3460.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 692.153 Mflops Seclr4(Backtransform (CPU)) : 0.100 198.810 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.10714 0.50000 0.16667 374 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4825194 -3.4825194 -3.4806284 -3.4806284 -3.4727571 -3.4727571 -2.0986977 -2.0986977 -2.0980807 -2.0980807 -2.0979189 -2.0979189 -2.0978204 -2.0978204 -2.0965131 -2.0965131 -2.0828482 -2.0828482 -1.3064730 -1.3064730 -0.7710583 -0.7710583 -0.7647678 -0.7647678 -0.7549881 -0.7549881 -0.3275920 -0.3275920 0.0360261 0.0360261 0.0466953 0.0466953 0.0785929 0.0785929 0.1284718 0.1284718 0.2283967 0.2283967 0.2399912 0.2399912 0.3146844 0.3146844 0.3489046 0.3489046 0.3608427 0.3608427 0.4960849 0.4960849 0.5375207 0.5375207 0.7499684 0.7499684 0.7990399 0.7990399 0.8335257 0.8335257 0.8860599 0.8860599 0.9456248 0.9456248 1.0026368 1.0026368 1.0493187 1.0493187 1.1113699 1.1113699 1.2013124 1.2013124 1.2120864 1.2120864 1.3453229 1.3453229 1.4581813 1.4581813 1.4865042 1.4865042 1.5404571 1.5404571 1.5937306 1.5937306 1.6843376 1.6843376 1.7628845 1.7628845 1.8024818 1.8024818 1.8366995 1.8366995 1.9058258 1.9058258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1538.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 826.452 Mflops Seclr4(Backtransform (CPU)) : 0.100 198.810 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.10714 0.50000 0.25000 375 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4825195 -3.4825195 -3.4806286 -3.4806286 -3.4727569 -3.4727569 -2.0986992 -2.0986992 -2.0980789 -2.0980789 -2.0979264 -2.0979264 -2.0978188 -2.0978188 -2.0964946 -2.0964946 -2.0828482 -2.0828482 -1.3064731 -1.3064731 -0.7710291 -0.7710291 -0.7647666 -0.7647666 -0.7550223 -0.7550223 -0.3275516 -0.3275516 0.0355173 0.0355173 0.0468327 0.0468327 0.0785341 0.0785341 0.1288332 0.1288332 0.2283075 0.2283075 0.2400873 0.2400873 0.3147178 0.3147178 0.3488996 0.3488996 0.3606611 0.3606611 0.4967277 0.4967277 0.5380244 0.5380244 0.7516449 0.7516449 0.7998769 0.7998769 0.8295051 0.8295051 0.8885728 0.8885728 0.9400997 0.9400997 0.9995688 0.9995688 1.0415164 1.0415164 1.1178761 1.1178761 1.2046316 1.2046316 1.2247077 1.2247077 1.3557410 1.3557410 1.4564258 1.4564258 1.4830427 1.4830427 1.5228156 1.5228156 1.5877612 1.5877612 1.6853887 1.6853887 1.7573455 1.7573455 1.8164436 1.8164436 1.8347051 1.8347051 1.9184207 1.9184207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 709.930 Mflops Seclr4(Backtransform (CPU)) : 0.090 219.961 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.10714 0.50000 0.33333 376 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4825197 -3.4825197 -3.4806281 -3.4806281 -3.4727570 -3.4727570 -2.0986988 -2.0986988 -2.0980762 -2.0980762 -2.0979228 -2.0979228 -2.0978086 -2.0978086 -2.0965041 -2.0965041 -2.0828483 -2.0828483 -1.3064733 -1.3064733 -0.7709998 -0.7709998 -0.7647658 -0.7647658 -0.7550570 -0.7550570 -0.3275111 -0.3275111 0.0350221 0.0350221 0.0469577 0.0469577 0.0784776 0.0784776 0.1291909 0.1291909 0.2282171 0.2282171 0.2401833 0.2401833 0.3147538 0.3147538 0.3488969 0.3488969 0.3604788 0.3604788 0.4973760 0.4973760 0.5385231 0.5385231 0.7537143 0.7537143 0.8005219 0.8005219 0.8249259 0.8249259 0.8931222 0.8931222 0.9323064 0.9323064 0.9966770 0.9966770 1.0361557 1.0361557 1.1245197 1.1245197 1.2031245 1.2031245 1.2393575 1.2393575 1.3712674 1.3712674 1.4526314 1.4526314 1.4798270 1.4798270 1.5032037 1.5032037 1.5815267 1.5815267 1.6881449 1.6881449 1.7534469 1.7534469 1.8054390 1.8054390 1.8550403 1.8550403 1.9375899 1.9375899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 932 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4497.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1527.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 687.522 Mflops Seclr4(Backtransform (CPU)) : 0.100 199.784 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.10714 0.50000 0.41667 377 MATRIX SIZE 932 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4825191 -3.4825191 -3.4806280 -3.4806280 -3.4727566 -3.4727566 -2.0987013 -2.0987013 -2.0980572 -2.0980572 -2.0979151 -2.0979151 -2.0978026 -2.0978026 -2.0964976 -2.0964976 -2.0828478 -2.0828478 -1.3064733 -1.3064733 -0.7709758 -0.7709758 -0.7647640 -0.7647640 -0.7550819 -0.7550819 -0.3274812 -0.3274812 0.0346682 0.0346682 0.0470439 0.0470439 0.0784376 0.0784376 0.1294515 0.1294515 0.2281514 0.2281514 0.2402538 0.2402538 0.3147824 0.3147824 0.3488932 0.3488932 0.3603509 0.3603509 0.4978512 0.4978512 0.5388896 0.5388896 0.7555522 0.7555522 0.8008439 0.8008439 0.8212115 0.8212115 0.8993435 0.8993435 0.9235524 0.9235524 0.9948072 0.9948072 1.0332213 1.0332213 1.1298828 1.1298828 1.2005085 1.2005085 1.2499714 1.2499714 1.3887392 1.3887392 1.4464213 1.4464213 1.4767361 1.4767361 1.4878949 1.4878949 1.5762809 1.5762809 1.6914561 1.6914561 1.7512999 1.7512999 1.7944771 1.7944771 1.8730479 1.8730479 1.9594012 1.9594012 1.9988527 1.9988527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1518.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 700.877 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.502 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.10714 0.50000 0.50000 378 MATRIX SIZE 936 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4825194 -3.4825194 -3.4806281 -3.4806281 -3.4727573 -3.4727573 -2.0987025 -2.0987025 -2.0980627 -2.0980627 -2.0979177 -2.0979177 -2.0978164 -2.0978164 -2.0965107 -2.0965107 -2.0828477 -2.0828477 -1.3064733 -1.3064733 -0.7709676 -0.7709676 -0.7647642 -0.7647642 -0.7550926 -0.7550926 -0.3274707 -0.3274707 0.0345395 0.0345395 0.0470738 0.0470738 0.0784229 0.0784229 0.1295456 0.1295456 0.2281244 0.2281244 0.2402791 0.2402791 0.3147879 0.3147879 0.3488912 0.3488912 0.3603011 0.3603011 0.4980233 0.4980233 0.5390188 0.5390188 0.7563095 0.7563095 0.8009075 0.8009075 0.8197720 0.8197720 0.9036325 0.9036325 0.9182917 0.9182917 0.9941807 0.9941807 1.0322931 1.0322931 1.1319924 1.1319924 1.1992252 1.1992252 1.2538217 1.2538217 1.3982218 1.3982218 1.4416923 1.4416923 1.4741561 1.4741561 1.4832453 1.4832453 1.5741785 1.5741785 1.6930148 1.6930148 1.7505767 1.7505767 1.7902690 1.7902690 1.8801105 1.8801105 1.9773378 1.9773378 1.9838549 1.9838549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1518.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 969.774 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.618 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.14286 0.14286 0.00000 379 MATRIX SIZE 953 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4840064 -3.4829252 -3.4801829 -3.4791122 -3.4731781 -3.4723547 -2.0989037 -2.0987201 -2.0979750 -2.0979404 -2.0978776 -2.0978682 -2.0978390 -2.0977846 -2.0965434 -2.0965422 -2.0860725 -2.0823544 -1.3170876 -1.2893398 -0.7719538 -0.7652770 -0.7639776 -0.7624570 -0.7607839 -0.7451428 -0.3893150 -0.3123649 0.0150752 0.0259801 0.0338683 0.0438663 0.0830362 0.1108276 0.1509724 0.1868691 0.1920702 0.2142518 0.2282665 0.2645225 0.2693160 0.3555387 0.3822997 0.3846607 0.3848997 0.3915069 0.4611092 0.5331957 0.5457294 0.5676668 0.7386563 0.7578377 0.7579814 0.8131732 0.8295952 0.8530951 0.8664352 0.8986638 0.9051514 0.9223209 0.9867796 0.9908846 0.9912176 1.0342620 1.0923696 1.1000884 1.1172896 1.1474269 1.2278000 1.2666992 1.2715339 1.2805811 1.3882277 1.4519724 1.4548133 1.4734813 1.5081295 1.5606846 1.6004160 1.6443257 1.6933660 1.7205798 1.7593593 1.7715108 1.7744041 1.8101017 1.8254898 1.8663182 1.8895921 1.9145447 1.9407605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1602.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 568.488 Mflops Seclr4(Backtransform (CPU)) : 0.080 261.110 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.14286 0.08333 380 MATRIX SIZE 953 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840070 -3.4829255 -3.4801824 -3.4791116 -3.4731778 -3.4723551 -2.0988955 -2.0987165 -2.0979856 -2.0979398 -2.0978721 -2.0978655 -2.0978371 -2.0977850 -2.0965552 -2.0965339 -2.0860724 -2.0823546 -1.3170876 -1.2893399 -0.7719842 -0.7652434 -0.7639756 -0.7624580 -0.7608090 -0.7451194 -0.3893340 -0.3123310 0.0150618 0.0257975 0.0338725 0.0438567 0.0831412 0.1108261 0.1510902 0.1854125 0.1934729 0.2141969 0.2283632 0.2645254 0.2692345 0.3555784 0.3823037 0.3846605 0.3850038 0.3917376 0.4611208 0.5322553 0.5452563 0.5690120 0.7400073 0.7580078 0.7596013 0.8120746 0.8270729 0.8528310 0.8650110 0.8997307 0.9053585 0.9219569 0.9812511 0.9855704 0.9975593 1.0370224 1.0956421 1.0985995 1.1171492 1.1452000 1.2294196 1.2590132 1.2807696 1.2856831 1.3901948 1.4493621 1.4554854 1.4778231 1.5090373 1.5562217 1.6013282 1.6447810 1.6854733 1.7148928 1.7523659 1.7627029 1.7720718 1.8190136 1.8300002 1.8682396 1.8906895 1.9206084 1.9361714 1.9997081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1520.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 573.642 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.297 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.14286 0.16667 381 MATRIX SIZE 959 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840073 -3.4829246 -3.4801828 -3.4791120 -3.4731781 -3.4723562 -2.0988935 -2.0987201 -2.0979875 -2.0979483 -2.0978801 -2.0978758 -2.0978724 -2.0978113 -2.0965767 -2.0965337 -2.0860718 -2.0823556 -1.3170878 -1.2893400 -0.7720679 -0.7651494 -0.7639739 -0.7624619 -0.7608796 -0.7450569 -0.3893853 -0.3122388 0.0150195 0.0253078 0.0338848 0.0438300 0.0834208 0.1108206 0.1514178 0.1828503 0.1958939 0.2140489 0.2286218 0.2645272 0.2690079 0.3556868 0.3822969 0.3846509 0.3853025 0.3923401 0.4611634 0.5300689 0.5439766 0.5723248 0.7438605 0.7581412 0.7646534 0.8088808 0.8211732 0.8513596 0.8605359 0.9030510 0.9059145 0.9205688 0.9695699 0.9812309 1.0047738 1.0413809 1.0945514 1.1037439 1.1166025 1.1402373 1.2344634 1.2550239 1.2811394 1.3064045 1.3967273 1.4462969 1.4571252 1.4854143 1.5119162 1.5439360 1.6039096 1.6440448 1.6616942 1.7108942 1.7330485 1.7479884 1.7642734 1.8321007 1.8332946 1.8727837 1.8956295 1.9301326 1.9368425 1.9815337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1565.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 611.845 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.645 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.14286 0.14286 0.25000 382 MATRIX SIZE 957 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840067 -3.4829245 -3.4801828 -3.4791110 -3.4731777 -3.4723574 -2.0988779 -2.0987246 -2.0979781 -2.0979340 -2.0978950 -2.0978677 -2.0978649 -2.0977973 -2.0965899 -2.0965350 -2.0860702 -2.0823572 -1.3170879 -1.2893391 -0.7721777 -0.7650196 -0.7639682 -0.7624630 -0.7609753 -0.7449725 -0.3894547 -0.3121128 0.0149487 0.0246645 0.0339009 0.0437932 0.0837953 0.1108144 0.1518893 0.1803525 0.1981813 0.2138561 0.2289691 0.2645391 0.2686933 0.3558325 0.3822955 0.3846439 0.3857565 0.3931078 0.4612288 0.5277339 0.5422605 0.5762467 0.7497168 0.7581994 0.7725456 0.8038986 0.8147393 0.8460718 0.8559844 0.9066897 0.9070858 0.9176295 0.9582979 0.9780875 1.0123739 1.0442087 1.0889060 1.1121333 1.1156428 1.1357101 1.2416280 1.2567138 1.2813430 1.3276277 1.4087715 1.4468632 1.4587648 1.4906228 1.5166953 1.5276062 1.6076572 1.6252726 1.6486763 1.6909295 1.7257814 1.7372867 1.7546901 1.8254859 1.8406632 1.8708392 1.9017549 1.9257965 1.9593732 1.9778540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 579.915 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.888 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.14286 0.33333 383 MATRIX SIZE 953 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840068 -3.4829242 -3.4801818 -3.4791105 -3.4731775 -3.4723574 -2.0988551 -2.0987195 -2.0979677 -2.0979323 -2.0978903 -2.0978787 -2.0978485 -2.0977839 -2.0965886 -2.0965378 -2.0860683 -2.0823584 -1.3170875 -1.2893388 -0.7722835 -0.7648847 -0.7639650 -0.7624638 -0.7610707 -0.7448869 -0.3895237 -0.3119865 0.0148606 0.0240513 0.0339179 0.0437587 0.0841651 0.1108082 0.1523870 0.1783012 0.1999913 0.2136745 0.2293109 0.2645549 0.2683742 0.3559857 0.3822974 0.3846391 0.3862641 0.3937967 0.4612914 0.5259324 0.5405784 0.5796755 0.7567853 0.7580667 0.7822168 0.7976852 0.8097674 0.8374604 0.8530664 0.9074653 0.9075843 0.9150277 0.9512680 0.9759881 1.0195720 1.0456860 1.0828182 1.1145218 1.1167865 1.1336874 1.2450457 1.2671941 1.2812075 1.3460399 1.4237406 1.4517463 1.4578559 1.4906545 1.5123938 1.5268676 1.5977028 1.6116710 1.6368178 1.6624621 1.7345454 1.7350915 1.7467346 1.8076134 1.8462499 1.8568681 1.9003659 1.9304702 1.9838222 1.9850894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 963 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 963 128 allocate hpanel 0.9 MB dimensions 963 128 allocate spanelus 0.9 MB dimensions 963 128 allocate slen 0.9 MB dimensions 963 128 allocate x2 0.9 MB dimensions 963 128 allocate legendre 12.2 MB dimensions 963 13 128 allocate al,bl (row) 0.3 MB dimensions 963 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 963 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3721.068 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1539.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 799.156 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.976 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.14286 0.41667 384 MATRIX SIZE 963 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840082 -3.4829253 -3.4801821 -3.4791107 -3.4731780 -3.4723581 -2.0988611 -2.0987309 -2.0979678 -2.0979392 -2.0979033 -2.0978989 -2.0978712 -2.0977895 -2.0965938 -2.0965558 -2.0860675 -2.0823596 -1.3170874 -1.2893393 -0.7723625 -0.7647874 -0.7639637 -0.7624681 -0.7611462 -0.7448276 -0.3895743 -0.3118945 0.0147810 0.0236212 0.0339280 0.0437313 0.0844275 0.1108025 0.1527715 0.1769407 0.2011485 0.2135363 0.2295528 0.2645649 0.2681336 0.3560986 0.3822902 0.3846292 0.3866620 0.3942439 0.4613247 0.5248713 0.5393570 0.5819527 0.7577866 0.7636940 0.7913732 0.7914772 0.8069855 0.8297451 0.8502201 0.9031827 0.9080323 0.9155974 0.9485852 0.9747653 1.0251445 1.0463612 1.0777795 1.1136143 1.1178991 1.1336549 1.2454762 1.2799198 1.2808995 1.3608111 1.4328026 1.4499439 1.4596024 1.4856773 1.5182306 1.5377177 1.5746288 1.6035068 1.6147097 1.6553536 1.7353132 1.7469186 1.7476147 1.7856204 1.8373696 1.8504526 1.9034256 1.9282128 1.9947586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3686.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1638.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 589.824 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.360 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.14286 0.50000 385 MATRIX SIZE 960 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4840083 -3.4829253 -3.4801824 -3.4791102 -3.4731776 -3.4723586 -2.0988591 -2.0987286 -2.0979529 -2.0979438 -2.0979104 -2.0978825 -2.0978736 -2.0977842 -2.0965901 -2.0965511 -2.0860669 -2.0823599 -1.3170876 -1.2893393 -0.7723909 -0.7647513 -0.7639625 -0.7624672 -0.7611736 -0.7448046 -0.3895929 -0.3118608 0.0147494 0.0234693 0.0339330 0.0437218 0.0845230 0.1108012 0.1529189 0.1764648 0.2015482 0.2134871 0.2296430 0.2645709 0.2680443 0.3561395 0.3822896 0.3846340 0.3868141 0.3944007 0.4613445 0.5245320 0.5389174 0.5827468 0.7576397 0.7671788 0.7881059 0.7958922 0.8060694 0.8264026 0.8487508 0.9009645 0.9082454 0.9160158 0.9480652 0.9743904 1.0273667 1.0465484 1.0757470 1.1132755 1.1179529 1.1338451 1.2454571 1.2807580 1.2854261 1.3678680 1.4324105 1.4457167 1.4650611 1.4811198 1.5315170 1.5473425 1.5612187 1.5810687 1.6158664 1.6543505 1.7342818 1.7530458 1.7580441 1.7691003 1.8284343 1.8515902 1.9071750 1.9236095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 902.977 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.102 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.14286 0.17857 0.00000 386 MATRIX SIZE 951 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840165 -3.4826900 -3.4804212 -3.4791079 -3.4731519 -3.4723782 -2.0988778 -2.0987087 -2.0980006 -2.0979521 -2.0978948 -2.0978745 -2.0978418 -2.0977862 -2.0965387 -2.0965369 -2.0857830 -2.0822914 -1.3166434 -1.2906042 -0.7726558 -0.7663678 -0.7633268 -0.7630222 -0.7607656 -0.7449497 -0.3848633 -0.3113781 0.0147075 0.0282588 0.0378418 0.0450488 0.0780955 0.1108668 0.1500149 0.1893287 0.1929466 0.2157773 0.2179122 0.2672902 0.2674780 0.3540913 0.3773921 0.3792779 0.3814594 0.3902836 0.4633602 0.5320322 0.5334485 0.5633215 0.7445009 0.7626518 0.7637842 0.8257177 0.8289903 0.8494088 0.8715653 0.8987134 0.9016326 0.9295427 0.9861266 0.9891191 0.9983788 1.0355890 1.0970496 1.1025026 1.1312354 1.1445457 1.2195532 1.2568937 1.2686426 1.2865494 1.4059767 1.4406003 1.4494128 1.4894399 1.5251359 1.5739189 1.6000841 1.6432578 1.7022347 1.7240140 1.7647933 1.7675570 1.7749605 1.7880102 1.8285152 1.8589517 1.9104013 1.9134779 1.9435855 1.9953155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 577.357 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.639 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.17857 0.08333 387 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840164 -3.4826902 -3.4804209 -3.4791074 -3.4731520 -3.4723783 -2.0988691 -2.0987032 -2.0979998 -2.0979456 -2.0978769 -2.0978729 -2.0978393 -2.0977930 -2.0965497 -2.0965298 -2.0857826 -2.0822915 -1.3166434 -1.2906040 -0.7726867 -0.7663315 -0.7633241 -0.7630216 -0.7607868 -0.7449322 -0.3848718 -0.3113606 0.0147010 0.0281420 0.0378462 0.0450395 0.0781676 0.1108619 0.1499905 0.1877435 0.1945756 0.2157029 0.2180306 0.2671887 0.2674901 0.3541241 0.3774850 0.3792823 0.3814726 0.3904546 0.4633811 0.5309775 0.5335810 0.5643689 0.7452450 0.7632452 0.7652143 0.8247569 0.8272958 0.8493822 0.8697009 0.8986903 0.9024312 0.9295081 0.9769520 0.9907551 0.9993831 1.0399109 1.0985905 1.1036741 1.1306931 1.1421462 1.2211369 1.2524697 1.2769734 1.2898218 1.4066199 1.4378143 1.4530385 1.4906515 1.5266453 1.5691735 1.6009879 1.6437692 1.6938323 1.7184013 1.7570431 1.7616932 1.7669277 1.8022158 1.8342170 1.8584263 1.9142974 1.9173747 1.9365187 1.9906037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1560.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 947.125 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.205 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.14286 0.17857 0.16667 388 MATRIX SIZE 956 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840168 -3.4826900 -3.4804210 -3.4791078 -3.4731522 -3.4723795 -2.0988753 -2.0987140 -2.0980021 -2.0979450 -2.0978890 -2.0978863 -2.0978705 -2.0978052 -2.0965669 -2.0965314 -2.0857822 -2.0822927 -1.3166436 -1.2906043 -0.7727708 -0.7662368 -0.7633220 -0.7630214 -0.7608480 -0.7448858 -0.3848953 -0.3113127 0.0146788 0.0278279 0.0378589 0.0450130 0.0783616 0.1108461 0.1499177 0.1853331 0.1971100 0.2155280 0.2183234 0.2669260 0.2674997 0.3542184 0.3777398 0.3792720 0.3815117 0.3908998 0.4634340 0.5291996 0.5330389 0.5670575 0.7470514 0.7639592 0.7706613 0.8212185 0.8242460 0.8486902 0.8639928 0.8984476 0.9052153 0.9291198 0.9634379 0.9841847 1.0068804 1.0460209 1.0964837 1.1130331 1.1290317 1.1371512 1.2255511 1.2500013 1.2813449 1.3066080 1.4094047 1.4351438 1.4584277 1.4929113 1.5314341 1.5558648 1.6036679 1.6442629 1.6692529 1.7179763 1.7316027 1.7503989 1.7562523 1.8197916 1.8353136 1.8677947 1.9155089 1.9275397 1.9347336 1.9756383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1603.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 573.642 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.297 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.17857 0.25000 389 MATRIX SIZE 959 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840172 -3.4826899 -3.4804211 -3.4791078 -3.4731519 -3.4723808 -2.0988724 -2.0987233 -2.0980001 -2.0979473 -2.0978991 -2.0978843 -2.0978757 -2.0978048 -2.0965887 -2.0965355 -2.0857807 -2.0822943 -1.3166437 -1.2906043 -0.7728816 -0.7661081 -0.7633182 -0.7630191 -0.7609296 -0.7448236 -0.3849269 -0.3112470 0.0146411 0.0274120 0.0378783 0.0449766 0.0786229 0.1108251 0.1498180 0.1831690 0.1994465 0.2153397 0.2186777 0.2665707 0.2675061 0.3543473 0.3780898 0.3792642 0.3815949 0.3914659 0.4635048 0.5277083 0.5317597 0.5704288 0.7486396 0.7660942 0.7791338 0.8161125 0.8212367 0.8461566 0.8562416 0.8980073 0.9084806 0.9277656 0.9502372 0.9788217 1.0145019 1.0495323 1.0918857 1.1212069 1.1305795 1.1334485 1.2321525 1.2517327 1.2814414 1.3290318 1.4162827 1.4353985 1.4629871 1.4938162 1.5371172 1.5394771 1.6076266 1.6364765 1.6500567 1.6948095 1.7199756 1.7432361 1.7460459 1.8234036 1.8296302 1.8834655 1.9094116 1.9262370 1.9559460 1.9699369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4884.544 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1542.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 571.849 Mflops Seclr4(Backtransform (CPU)) : 0.090 234.540 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.17857 0.33333 390 MATRIX SIZE 958 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840170 -3.4826905 -3.4804210 -3.4791073 -3.4731516 -3.4723812 -2.0988613 -2.0987262 -2.0979868 -2.0979478 -2.0979038 -2.0978845 -2.0978734 -2.0977891 -2.0965860 -2.0965357 -2.0857790 -2.0822956 -1.3166436 -1.2906041 -0.7729887 -0.7659797 -0.7633133 -0.7630133 -0.7610119 -0.7447610 -0.3849584 -0.3111808 0.0145947 0.0270116 0.0378989 0.0449413 0.0788813 0.1108050 0.1497161 0.1814998 0.2012939 0.2151805 0.2190013 0.2662168 0.2675134 0.3544851 0.3784354 0.3792585 0.3817171 0.3919766 0.4635787 0.5268996 0.5301635 0.5735456 0.7488940 0.7704389 0.7891600 0.8108298 0.8190290 0.8403345 0.8501678 0.8974367 0.9079412 0.9259444 0.9424707 0.9753036 1.0208912 1.0516140 1.0864679 1.1188638 1.1300701 1.1418125 1.2382031 1.2582622 1.2806216 1.3485692 1.4276059 1.4372680 1.4669735 1.4918206 1.5200660 1.5498209 1.6115599 1.6142291 1.6478011 1.6538903 1.7215745 1.7346681 1.7495487 1.8065984 1.8313152 1.8812750 1.9039327 1.9332399 1.9732189 1.9810371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3674.892 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1547.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 664.387 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.227 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.14286 0.17857 0.41667 391 MATRIX SIZE 959 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840175 -3.4826903 -3.4804208 -3.4791071 -3.4731518 -3.4723813 -2.0988496 -2.0987277 -2.0979770 -2.0979540 -2.0979135 -2.0978869 -2.0978812 -2.0977846 -2.0965875 -2.0965467 -2.0857778 -2.0822965 -1.3166434 -1.2906041 -0.7730654 -0.7658848 -0.7633099 -0.7630105 -0.7610752 -0.7447135 -0.3849812 -0.3111325 0.0145533 0.0267277 0.0379135 0.0449148 0.0790691 0.1107900 0.1496382 0.1804505 0.2024732 0.2150845 0.2192222 0.2659530 0.2675145 0.3545855 0.3786790 0.3792574 0.3818329 0.3923090 0.4636377 0.5268566 0.5286462 0.5757010 0.7482999 0.7756814 0.7974922 0.8064738 0.8191631 0.8336093 0.8456657 0.8966356 0.9031247 0.9260055 0.9401773 0.9733040 1.0250674 1.0534846 1.0816070 1.1165051 1.1284094 1.1490752 1.2409588 1.2676699 1.2796793 1.3618980 1.4371366 1.4384312 1.4682824 1.4883596 1.5168242 1.5618657 1.5940382 1.6098619 1.6202304 1.6479704 1.7218139 1.7349444 1.7553610 1.7885854 1.8325175 1.8636644 1.9118739 1.9322317 1.9839889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4884.544 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1542.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 569.073 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.810 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.17857 0.50000 392 MATRIX SIZE 958 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840175 -3.4826903 -3.4804207 -3.4791074 -3.4731515 -3.4723813 -2.0988533 -2.0987240 -2.0979766 -2.0979611 -2.0979130 -2.0978909 -2.0978753 -2.0977840 -2.0965821 -2.0965405 -2.0857774 -2.0822968 -1.3166432 -1.2906043 -0.7730946 -0.7658496 -0.7633088 -0.7630102 -0.7610983 -0.7446960 -0.3849896 -0.3111148 0.0145368 0.0266264 0.0379191 0.0449053 0.0791366 0.1107841 0.1496095 0.1800934 0.2028801 0.2150520 0.2193010 0.2658581 0.2675132 0.3546232 0.3787671 0.3792547 0.3818829 0.3924225 0.4636584 0.5274527 0.5275179 0.5764690 0.7479489 0.7783817 0.7991989 0.8060940 0.8204407 0.8303424 0.8432865 0.8959161 0.9008953 0.9263654 0.9398517 0.9726527 1.0264898 1.0544943 1.0794853 1.1156907 1.1278034 1.1514897 1.2416020 1.2722974 1.2791949 1.3670213 1.4359423 1.4421429 1.4678563 1.4862255 1.5232287 1.5704361 1.5843306 1.5923987 1.6181572 1.6478575 1.7202517 1.7427740 1.7526828 1.7821376 1.8329555 1.8554652 1.9211781 1.9237437 1.9912575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 688.655 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.639 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.21429 0.00000 393 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839955 -3.4824416 -3.4806747 -3.4791343 -3.4731210 -3.4724063 -2.0988500 -2.0987126 -2.0980199 -2.0979549 -2.0978997 -2.0978867 -2.0978468 -2.0977871 -2.0965399 -2.0965253 -2.0854515 -2.0822304 -1.3160842 -1.2920795 -0.7731610 -0.7676500 -0.7633315 -0.7627247 -0.7608434 -0.7450518 -0.3795816 -0.3104667 0.0147300 0.0306645 0.0423048 0.0462526 0.0731587 0.1101786 0.1471657 0.1894173 0.1960546 0.2096043 0.2171588 0.2646390 0.2712054 0.3510525 0.3707396 0.3756431 0.3786639 0.3884501 0.4666857 0.5181311 0.5329639 0.5607655 0.7410010 0.7657901 0.7766800 0.8230302 0.8301828 0.8593111 0.8790532 0.8888731 0.9060741 0.9399702 0.9805068 0.9830108 1.0135851 1.0420435 1.1013961 1.1024639 1.1439583 1.1449127 1.2161342 1.2493837 1.2650864 1.2954453 1.4184588 1.4245381 1.4389393 1.5039959 1.5433783 1.5939457 1.6060853 1.6531712 1.7069123 1.7234336 1.7518378 1.7610889 1.7643718 1.7788169 1.8345854 1.8571236 1.9119716 1.9308761 1.9691180 1.9863403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 571.302 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.888 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.21429 0.08333 394 MATRIX SIZE 953 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839961 -3.4824414 -3.4806744 -3.4791341 -3.4731209 -3.4724074 -2.0988458 -2.0987125 -2.0980240 -2.0979557 -2.0979043 -2.0978880 -2.0978528 -2.0977975 -2.0965496 -2.0965388 -2.0854515 -2.0822307 -1.3160842 -1.2920798 -0.7731912 -0.7676178 -0.7633301 -0.7627229 -0.7608629 -0.7450403 -0.3795796 -0.3104653 0.0147237 0.0306212 0.0423087 0.0462432 0.0731866 0.1101727 0.1470627 0.1883547 0.1972029 0.2096765 0.2171201 0.2645469 0.2712065 0.3510867 0.3708206 0.3756430 0.3786695 0.3885595 0.4667099 0.5178990 0.5327836 0.5614746 0.7410318 0.7669399 0.7777769 0.8229396 0.8291199 0.8592341 0.8762388 0.8891150 0.9066295 0.9402844 0.9687866 0.9914781 1.0081303 1.0474642 1.0982364 1.1089800 1.1382091 1.1480899 1.2175881 1.2475623 1.2715046 1.2978395 1.4174036 1.4230697 1.4432281 1.5034311 1.5456209 1.5895499 1.6056942 1.6534139 1.6981447 1.7168139 1.7436096 1.7563287 1.7676162 1.7890635 1.8390837 1.8526920 1.9189122 1.9284976 1.9561533 1.9847350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4733.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1549.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 737.638 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.669 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.21429 0.16667 395 MATRIX SIZE 948 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839953 -3.4824412 -3.4806738 -3.4791343 -3.4731203 -3.4724068 -2.0988506 -2.0987121 -2.0980116 -2.0979509 -2.0978977 -2.0978788 -2.0978450 -2.0977915 -2.0965474 -2.0965178 -2.0854504 -2.0822314 -1.3160842 -1.2920800 -0.7732722 -0.7675247 -0.7633221 -0.7627194 -0.7609110 -0.7450056 -0.3795731 -0.3104603 0.0147079 0.0305060 0.0423211 0.0462224 0.0732620 0.1101556 0.1467890 0.1863447 0.1994620 0.2098771 0.2170153 0.2642928 0.2712148 0.3511973 0.3710507 0.3756352 0.3786849 0.3888554 0.4667885 0.5173664 0.5322506 0.5634077 0.7409901 0.7694801 0.7819477 0.8218585 0.8274514 0.8581255 0.8692397 0.8890537 0.9086692 0.9409972 0.9544557 0.9902193 1.0071065 1.0538884 1.0957196 1.1215665 1.1315367 1.1490905 1.2214568 1.2473578 1.2785237 1.3096335 1.4143999 1.4239532 1.4510724 1.5017895 1.5517168 1.5749197 1.6078013 1.6524983 1.6761176 1.7112869 1.7259078 1.7473526 1.7620085 1.8087049 1.8310335 1.8631354 1.9195638 1.9350178 1.9494235 1.9771677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 960 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 960 128 allocate hpanel 0.9 MB dimensions 960 128 allocate spanelus 0.9 MB dimensions 960 128 allocate slen 0.9 MB dimensions 960 128 allocate x2 0.9 MB dimensions 960 128 allocate legendre 12.2 MB dimensions 960 13 128 allocate al,bl (row) 0.3 MB dimensions 960 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 960 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4213.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1608.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 572.645 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.698 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.21429 0.25000 396 MATRIX SIZE 960 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839960 -3.4824418 -3.4806745 -3.4791351 -3.4731210 -3.4724086 -2.0988629 -2.0987182 -2.0980298 -2.0979683 -2.0979137 -2.0979088 -2.0978797 -2.0978071 -2.0965762 -2.0965396 -2.0854495 -2.0822330 -1.3160845 -1.2920805 -0.7733823 -0.7674049 -0.7633147 -0.7627162 -0.7609828 -0.7449643 -0.3795648 -0.3104543 0.0146782 0.0303544 0.0423369 0.0461897 0.0733607 0.1101306 0.1464100 0.1844050 0.2017373 0.2101517 0.2168560 0.2639382 0.2712105 0.3513404 0.3713569 0.3756224 0.3787136 0.3892091 0.4668816 0.5168259 0.5314529 0.5660002 0.7405423 0.7725638 0.7897613 0.8188185 0.8273001 0.8540239 0.8613035 0.8884309 0.9112759 0.9401154 0.9417645 0.9819423 1.0124994 1.0569732 1.0920420 1.1257376 1.1387099 1.1489620 1.2272447 1.2500079 1.2791247 1.3304996 1.4128626 1.4281973 1.4587382 1.4994736 1.5500390 1.5642100 1.6119066 1.6439482 1.6592922 1.6906286 1.7165987 1.7348784 1.7584409 1.8166188 1.8173216 1.8841861 1.9135389 1.9406903 1.9608501 1.9681103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1584.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 924.483 Mflops Seclr4(Backtransform (CPU)) : 0.110 193.100 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.0 K= 0.14286 0.21429 0.33333 397 MATRIX SIZE 961 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839965 -3.4824417 -3.4806745 -3.4791352 -3.4731204 -3.4724095 -2.0988557 -2.0987326 -2.0980202 -2.0979700 -2.0979227 -2.0978995 -2.0978802 -2.0977991 -2.0965849 -2.0965444 -2.0854478 -2.0822345 -1.3160846 -1.2920804 -0.7734861 -0.7672882 -0.7633015 -0.7627109 -0.7610531 -0.7449207 -0.3795561 -0.3104479 0.0146435 0.0302130 0.0423555 0.0461561 0.0734588 0.1101066 0.1460336 0.1828856 0.2036017 0.2104345 0.2166943 0.2635827 0.2712141 0.3514855 0.3716749 0.3756123 0.3787687 0.3895253 0.4669815 0.5164798 0.5306153 0.5685686 0.7395726 0.7765206 0.7992434 0.8157597 0.8281495 0.8465791 0.8551288 0.8880174 0.9096405 0.9312237 0.9418542 0.9756059 1.0164048 1.0598178 1.0864866 1.1230607 1.1448352 1.1572363 1.2343723 1.2543955 1.2773944 1.3505433 1.4150557 1.4338268 1.4664048 1.4968938 1.5298544 1.5739247 1.6145160 1.6256197 1.6474437 1.6673943 1.7136243 1.7246357 1.7589597 1.8023455 1.8176284 1.9014029 1.9051372 1.9467346 1.9598958 1.9821884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 961 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 961 128 allocate hpanel 0.9 MB dimensions 961 128 allocate spanelus 0.9 MB dimensions 961 128 allocate slen 0.9 MB dimensions 961 128 allocate x2 0.9 MB dimensions 961 128 allocate legendre 12.2 MB dimensions 961 13 128 allocate al,bl (row) 0.3 MB dimensions 961 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 961 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4226.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1584.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 580.068 Mflops Seclr4(Backtransform (CPU)) : 0.030 700.337 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.21429 0.41667 398 MATRIX SIZE 961 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839963 -3.4824418 -3.4806746 -3.4791352 -3.4731205 -3.4724095 -2.0988540 -2.0987386 -2.0980170 -2.0979705 -2.0979346 -2.0978951 -2.0978811 -2.0977914 -2.0965738 -2.0965430 -2.0854467 -2.0822357 -1.3160844 -1.2920804 -0.7735612 -0.7672035 -0.7632906 -0.7627063 -0.7611061 -0.7448884 -0.3795497 -0.3104433 0.0146140 0.0301148 0.0423694 0.0461316 0.0735294 0.1100890 0.1457593 0.1819298 0.2048167 0.2106479 0.2165668 0.2633189 0.2712174 0.3515922 0.3719031 0.3756057 0.3788195 0.3897268 0.4670601 0.5163260 0.5299915 0.5704412 0.7385261 0.7806949 0.8042976 0.8173463 0.8299941 0.8396668 0.8490464 0.8887768 0.9014368 0.9306681 0.9415673 0.9719950 1.0181267 1.0642316 1.0799371 1.1220844 1.1436866 1.1673547 1.2400796 1.2598685 1.2753988 1.3629527 1.4197664 1.4375923 1.4747166 1.4932385 1.5184628 1.5849378 1.6004183 1.6151942 1.6317576 1.6610086 1.7095341 1.7257545 1.7538347 1.7942582 1.8177476 1.8868041 1.9192710 1.9443613 1.9687115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5935.181 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1745.641 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 1318.929 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.399 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 1.6 K= 0.14286 0.21429 0.50000 399 MATRIX SIZE 962 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839967 -3.4824415 -3.4806744 -3.4791356 -3.4731209 -3.4724089 -2.0988588 -2.0987422 -2.0980150 -2.0979687 -2.0979384 -2.0978991 -2.0978681 -2.0977981 -2.0965778 -2.0965407 -2.0854464 -2.0822361 -1.3160842 -1.2920807 -0.7735883 -0.7671738 -0.7632873 -0.7627051 -0.7611267 -0.7448761 -0.3795475 -0.3104417 0.0146020 0.0300797 0.0423743 0.0461224 0.0735554 0.1100817 0.1456582 0.1816039 0.2052371 0.2107275 0.2165215 0.2632204 0.2712203 0.3516337 0.3719849 0.3756018 0.3788396 0.3897928 0.4670879 0.5162910 0.5297617 0.5711248 0.7380745 0.7827232 0.8040266 0.8208039 0.8333579 0.8350858 0.8452433 0.8904949 0.8959783 0.9315195 0.9412795 0.9708336 1.0185196 1.0679514 1.0754845 1.1219141 1.1430763 1.1708449 1.2419877 1.2630896 1.2742607 1.3667959 1.4221366 1.4386896 1.4782285 1.4908542 1.5182668 1.5860554 1.5951364 1.6069313 1.6287440 1.6601243 1.7068656 1.7331152 1.7447875 1.7934724 1.8181863 1.8798274 1.9282385 1.9368963 1.9761228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5788.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1736.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 838.890 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.327 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 2.0 K= 0.14286 0.25000 0.00000 400 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839446 -3.4821821 -3.4809390 -3.4791931 -3.4730857 -3.4724393 -2.0988457 -2.0987280 -2.0980468 -2.0979714 -2.0979241 -2.0978937 -2.0978635 -2.0978009 -2.0965408 -2.0965238 -2.0850905 -2.0821795 -1.3154020 -1.2937302 -0.7734318 -0.7688770 -0.7635654 -0.7623805 -0.7608219 -0.7454694 -0.3735767 -0.3097989 0.0151733 0.0330795 0.0471963 0.0473322 0.0682600 0.1088676 0.1427836 0.1828056 0.2010414 0.2082035 0.2185019 0.2615383 0.2756355 0.3464646 0.3654405 0.3714821 0.3762519 0.3858806 0.4705618 0.5061931 0.5316925 0.5580641 0.7361747 0.7685711 0.7896169 0.8152117 0.8310493 0.8689550 0.8816781 0.8873024 0.9138699 0.9470258 0.9717167 0.9792287 1.0363503 1.0477588 1.1006335 1.1056426 1.1476540 1.1521713 1.2211817 1.2454222 1.2607710 1.3076977 1.3920217 1.4286279 1.4405497 1.5079177 1.5667407 1.6058806 1.6267610 1.6696900 1.7030369 1.7166729 1.7287828 1.7528506 1.7592441 1.7781251 1.8431076 1.8623021 1.9147616 1.9470945 1.9746563 1.9927256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1681.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 788.391 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.146 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.14286 0.25000 0.08333 401 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839439 -3.4821819 -3.4809386 -3.4791923 -3.4730854 -3.4724397 -2.0988407 -2.0987134 -2.0980351 -2.0979707 -2.0979122 -2.0978898 -2.0978525 -2.0977922 -2.0965450 -2.0965370 -2.0850897 -2.0821797 -1.3154020 -1.2937298 -0.7734610 -0.7688431 -0.7635602 -0.7623788 -0.7608342 -0.7454622 -0.3735642 -0.3098111 0.0151657 0.0331044 0.0472011 0.0473300 0.0682338 0.1088615 0.1426869 0.1823264 0.2015954 0.2082614 0.2184672 0.2614573 0.2756348 0.3465065 0.3654999 0.3714853 0.3762465 0.3859412 0.4705997 0.5061710 0.5316737 0.5585528 0.7358604 0.7694045 0.7909464 0.8155675 0.8306770 0.8678688 0.8825732 0.8848081 0.9138625 0.9478501 0.9606082 0.9874139 1.0258304 1.0561307 1.0969035 1.1128717 1.1421686 1.1572204 1.2219265 1.2455125 1.2663029 1.3081740 1.3937014 1.4264452 1.4433466 1.5068468 1.5686126 1.6043454 1.6222611 1.6682071 1.6992232 1.7040674 1.7324598 1.7449581 1.7657253 1.7875743 1.8444117 1.8549953 1.9228024 1.9365125 1.9636790 1.9926767 1.9953892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5715.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1648.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 638.641 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.831 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.5 K= 0.14286 0.25000 0.16667 402 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839439 -3.4821820 -3.4809393 -3.4791921 -3.4730850 -3.4724395 -2.0988366 -2.0987128 -2.0980374 -2.0979696 -2.0979121 -2.0979034 -2.0978482 -2.0977926 -2.0965473 -2.0965188 -2.0850888 -2.0821805 -1.3154021 -1.2937299 -0.7735402 -0.7687578 -0.7635499 -0.7623751 -0.7608736 -0.7454410 -0.3735290 -0.3098445 0.0151388 0.0331756 0.0472128 0.0473212 0.0681583 0.1088440 0.1424198 0.1811394 0.2029911 0.2084113 0.2183728 0.2612257 0.2756309 0.3466375 0.3656673 0.3714789 0.3762328 0.3860879 0.4706888 0.5061396 0.5315819 0.5599161 0.7349974 0.7715016 0.7952962 0.8160189 0.8301876 0.8642046 0.8789565 0.8844737 0.9140462 0.9451223 0.9503728 0.9924034 1.0140275 1.0613989 1.0963159 1.1226638 1.1398300 1.1617579 1.2241626 1.2477940 1.2753650 1.3134498 1.3975314 1.4232295 1.4492126 1.5040790 1.5729634 1.5919767 1.6203084 1.6594770 1.6848710 1.6959876 1.7250930 1.7393660 1.7675853 1.8056748 1.8335336 1.8576979 1.9161040 1.9406035 1.9583218 1.9861958 1.9937383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4186.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1570.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 569.073 Mflops Seclr4(Backtransform (CPU)) : 0.100 213.380 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.25000 0.25000 403 MATRIX SIZE 958 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839444 -3.4821826 -3.4809394 -3.4791923 -3.4730852 -3.4724412 -2.0988380 -2.0987178 -2.0980437 -2.0979775 -2.0979266 -2.0979169 -2.0978738 -2.0977993 -2.0965655 -2.0965380 -2.0850879 -2.0821820 -1.3154024 -1.2937301 -0.7736444 -0.7686469 -0.7635352 -0.7623724 -0.7609298 -0.7454163 -0.3734813 -0.3098904 0.0150973 0.0332811 0.0472275 0.0473056 0.0680516 0.1088182 0.1420553 0.1797281 0.2047020 0.2085964 0.2182404 0.2609033 0.2756256 0.3468106 0.3658917 0.3714695 0.3762265 0.3862529 0.4708120 0.5061759 0.5313764 0.5618530 0.7337177 0.7744615 0.8023327 0.8159440 0.8306923 0.8572756 0.8732109 0.8856663 0.9149286 0.9303485 0.9527287 0.9874186 1.0099206 1.0621224 1.0957490 1.1262072 1.1496639 1.1657339 1.2281136 1.2522018 1.2776008 1.3292435 1.3996402 1.4243429 1.4558082 1.5009703 1.5638886 1.5853479 1.6230924 1.6419729 1.6709885 1.6889378 1.7181537 1.7305038 1.7644857 1.8119491 1.8190965 1.8764619 1.9096035 1.9421402 1.9646855 1.9845692 1.9985258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1623.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 561.838 Mflops Seclr4(Backtransform (CPU)) : 0.040 526.613 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.25000 0.33333 404 MATRIX SIZE 957 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839451 -3.4821824 -3.4809392 -3.4791922 -3.4730850 -3.4724420 -2.0988294 -2.0987169 -2.0980347 -2.0979770 -2.0979263 -2.0979148 -2.0978687 -2.0977965 -2.0965728 -2.0965378 -2.0850865 -2.0821831 -1.3154025 -1.2937299 -0.7737422 -0.7685380 -0.7635168 -0.7623690 -0.7609838 -0.7453891 -0.3734333 -0.3099362 0.0150531 0.0333971 0.0472429 0.0472895 0.0679420 0.1087933 0.1416961 0.1784871 0.2062979 0.2087279 0.2181186 0.2605768 0.2756236 0.3469885 0.3661259 0.3714635 0.3762318 0.3863879 0.4709376 0.5063005 0.5311011 0.5638787 0.7322862 0.7782449 0.8069451 0.8194301 0.8320977 0.8490246 0.8685261 0.8852681 0.9131263 0.9200971 0.9550361 0.9790060 1.0090678 1.0636328 1.0922223 1.1272841 1.1567679 1.1758466 1.2345145 1.2564616 1.2750787 1.3484375 1.3992671 1.4305334 1.4630871 1.4990357 1.5414167 1.5934513 1.6111458 1.6324570 1.6581432 1.6818871 1.7166319 1.7198323 1.7601001 1.7963995 1.8216677 1.8977305 1.9083522 1.9363667 1.9729888 1.9896976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4854.016 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1618.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 600.497 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.019 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.25000 0.41667 405 MATRIX SIZE 956 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839450 -3.4821820 -3.4809385 -3.4791930 -3.4730848 -3.4724417 -2.0988406 -2.0987154 -2.0980169 -2.0979835 -2.0979339 -2.0979020 -2.0978689 -2.0978017 -2.0965668 -2.0965213 -2.0850856 -2.0821842 -1.3154023 -1.2937304 -0.7738120 -0.7684611 -0.7635026 -0.7623693 -0.7610252 -0.7453689 -0.3733982 -0.3099696 0.0150180 0.0334875 0.0472505 0.0472809 0.0678583 0.1087732 0.1414362 0.1776581 0.2075090 0.2087026 0.2180341 0.2603368 0.2756246 0.3471234 0.3662981 0.3714525 0.3762417 0.3864660 0.4710315 0.5064411 0.5308677 0.5654138 0.7311338 0.7821323 0.8054483 0.8289082 0.8334166 0.8431318 0.8630593 0.8846929 0.9028439 0.9213413 0.9566926 0.9730599 1.0079494 1.0667479 1.0875739 1.1283536 1.1575145 1.1866895 1.2430169 1.2585672 1.2717937 1.3604928 1.4014469 1.4349576 1.4734936 1.4973924 1.5248877 1.5875970 1.6036642 1.6277041 1.6501315 1.6767823 1.7117734 1.7228152 1.7504010 1.7878458 1.8234360 1.8986548 1.9144913 1.9415156 1.9699280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1560.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 573.874 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.019 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.25000 0.50000 406 MATRIX SIZE 956 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839443 -3.4821817 -3.4809391 -3.4791928 -3.4730853 -3.4724414 -2.0988390 -2.0987053 -2.0980175 -2.0979811 -2.0979410 -2.0979024 -2.0978644 -2.0977966 -2.0965689 -2.0965254 -2.0850850 -2.0821846 -1.3154024 -1.2937301 -0.7738371 -0.7684330 -0.7634968 -0.7623687 -0.7610414 -0.7453610 -0.3733852 -0.3099818 0.0150052 0.0335217 0.0472516 0.0472799 0.0678263 0.1087666 0.1413419 0.1773692 0.2081029 0.2085280 0.2180062 0.2602471 0.2756226 0.3471695 0.3663584 0.3714523 0.3762474 0.3864891 0.4710700 0.5065017 0.5307776 0.5659875 0.7306856 0.7840084 0.8040733 0.8333907 0.8344633 0.8421733 0.8588679 0.8849349 0.8980295 0.9223711 0.9573353 0.9709493 1.0073734 1.0687314 1.0850983 1.1288148 1.1573978 1.1905707 1.2480378 1.2588201 1.2698598 1.3635142 1.4039082 1.4357483 1.4817983 1.4941874 1.5197478 1.5765526 1.6096650 1.6223692 1.6478965 1.6750354 1.7090597 1.7319663 1.7394352 1.7857236 1.8245960 1.8936447 1.9215850 1.9421575 1.9698956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 659.446 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.888 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.14286 0.28571 0.00000 407 MATRIX SIZE 953 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838625 -3.4819144 -3.4812120 -3.4792807 -3.4730462 -3.4724761 -2.0988287 -2.0987164 -2.0980544 -2.0980058 -2.0979345 -2.0979036 -2.0978749 -2.0977956 -2.0965547 -2.0965212 -2.0847111 -2.0821466 -1.3145891 -1.2955134 -0.7734601 -0.7699136 -0.7638049 -0.7626016 -0.7603608 -0.7461914 -0.3669821 -0.3095604 0.0160644 0.0354333 0.0481027 0.0524171 0.0634572 0.1069966 0.1376272 0.1719633 0.2072297 0.2117125 0.2199538 0.2581788 0.2806358 0.3409612 0.3613421 0.3669693 0.3739003 0.3825528 0.4745787 0.4967871 0.5297199 0.5547637 0.7325601 0.7710402 0.8008635 0.8080342 0.8297871 0.8734071 0.8794587 0.8915739 0.9261420 0.9497528 0.9671238 0.9762669 1.0501421 1.0635502 1.0984923 1.1095263 1.1516571 1.1563860 1.2340813 1.2434627 1.2565628 1.3253778 1.3654038 1.4184508 1.4517655 1.5075305 1.5888077 1.6152015 1.6498074 1.6753118 1.6875153 1.7084339 1.7265393 1.7502534 1.7623005 1.7761309 1.8526349 1.8675297 1.9125774 1.9242605 1.9640891 1.9823030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 565.701 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.898 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.28571 0.08333 408 MATRIX SIZE 953 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838628 -3.4819147 -3.4812121 -3.4792803 -3.4730460 -3.4724770 -2.0988233 -2.0987092 -2.0980537 -2.0979958 -2.0979343 -2.0979091 -2.0978612 -2.0977927 -2.0965460 -2.0965398 -2.0847106 -2.0821468 -1.3145891 -1.2955134 -0.7734878 -0.7698832 -0.7637989 -0.7626016 -0.7603709 -0.7461889 -0.3669600 -0.3095831 0.0160445 0.0355129 0.0481048 0.0524252 0.0633703 0.1069886 0.1375805 0.1716838 0.2075255 0.2117631 0.2199282 0.2581095 0.2806339 0.3410081 0.3613799 0.3669705 0.3738907 0.3825636 0.4746120 0.4968822 0.5297994 0.5551132 0.7321248 0.7715161 0.8023661 0.8086750 0.8298269 0.8711709 0.8809349 0.8901022 0.9250048 0.9510579 0.9567160 0.9837205 1.0403448 1.0678897 1.0968993 1.1159278 1.1476157 1.1628816 1.2333229 1.2453234 1.2618185 1.3223324 1.3706673 1.4174001 1.4519995 1.5063322 1.5894222 1.6120448 1.6453466 1.6681933 1.6893785 1.7049019 1.7289821 1.7410144 1.7653991 1.7894377 1.8498519 1.8609680 1.9174554 1.9254208 1.9436194 1.9865312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 785.055 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.962 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.28571 0.16667 409 MATRIX SIZE 953 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838628 -3.4819152 -3.4812122 -3.4792801 -3.4730455 -3.4724767 -2.0988248 -2.0987132 -2.0980546 -2.0979937 -2.0979337 -2.0979140 -2.0978537 -2.0977971 -2.0965475 -2.0965207 -2.0847097 -2.0821475 -1.3145891 -1.2955133 -0.7735616 -0.7698031 -0.7637863 -0.7626015 -0.7603977 -0.7461788 -0.3668997 -0.3096445 0.0159910 0.0357364 0.0481142 0.0524475 0.0631266 0.1069675 0.1374588 0.1709410 0.2083136 0.2119031 0.2198630 0.2579105 0.2806276 0.3411514 0.3614913 0.3669649 0.3738578 0.3825913 0.4747112 0.4971599 0.5299879 0.5561100 0.7309895 0.7729188 0.8061497 0.8107750 0.8301804 0.8663317 0.8799795 0.8900993 0.9217531 0.9414856 0.9552297 0.9893398 1.0253664 1.0662692 1.1025789 1.1225796 1.1491668 1.1711961 1.2327840 1.2498462 1.2738357 1.3187239 1.3818371 1.4143526 1.4534912 1.5032740 1.5889989 1.5999168 1.6428355 1.6506671 1.6893131 1.6997005 1.7284872 1.7324669 1.7671830 1.8109416 1.8430758 1.8519482 1.9085158 1.9261501 1.9411697 1.9865323 1.9961001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4121.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 562.942 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.159 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.28571 0.25000 410 MATRIX SIZE 953 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838626 -3.4819153 -3.4812121 -3.4792795 -3.4730451 -3.4724778 -2.0988255 -2.0987010 -2.0980479 -2.0980012 -2.0979343 -2.0979128 -2.0978631 -2.0977991 -2.0965574 -2.0965287 -2.0847087 -2.0821487 -1.3145892 -1.2955134 -0.7736569 -0.7696999 -0.7637684 -0.7626042 -0.7604355 -0.7461668 -0.3668173 -0.3097288 0.0159156 0.0360556 0.0481238 0.0524784 0.0627804 0.1069381 0.1372982 0.1699698 0.2093295 0.2120975 0.2197873 0.2576349 0.2806188 0.3413452 0.3616395 0.3669609 0.3738223 0.3826071 0.4748545 0.4975804 0.5301789 0.5575577 0.7295206 0.7753152 0.8074496 0.8176840 0.8312179 0.8590820 0.8760038 0.8939828 0.9159455 0.9281730 0.9595957 0.9890456 1.0120176 1.0627278 1.1081350 1.1253070 1.1580994 1.1808122 1.2338377 1.2559712 1.2818383 1.3247861 1.3901230 1.4135758 1.4570319 1.4997662 1.5711061 1.5980746 1.6249815 1.6484233 1.6817941 1.6974562 1.7202139 1.7327847 1.7622948 1.8179278 1.8312339 1.8641122 1.8987932 1.9186573 1.9608447 1.9836410 1.9969030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1565.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1034.180 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.645 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.9 K= 0.14286 0.28571 0.33333 411 MATRIX SIZE 957 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838630 -3.4819154 -3.4812119 -3.4792798 -3.4730458 -3.4724784 -2.0988234 -2.0987020 -2.0980523 -2.0980036 -2.0979413 -2.0979194 -2.0978687 -2.0978020 -2.0965769 -2.0965289 -2.0847076 -2.0821501 -1.3145895 -1.2955134 -0.7737469 -0.7696023 -0.7637487 -0.7626083 -0.7604731 -0.7461561 -0.3667343 -0.3098133 0.0158380 0.0363916 0.0481288 0.0525103 0.0624200 0.1069078 0.1371461 0.1690424 0.2102763 0.2122964 0.2197316 0.2573529 0.2806106 0.3415388 0.3617882 0.3669531 0.3737889 0.3825961 0.4749939 0.4980389 0.5302921 0.5591002 0.7281326 0.7786622 0.8058881 0.8276022 0.8333783 0.8509841 0.8737705 0.8958380 0.9080596 0.9187889 0.9639719 0.9840784 1.0027129 1.0616637 1.1084052 1.1279946 1.1647658 1.1941926 1.2375914 1.2616360 1.2810866 1.3407673 1.3880621 1.4220315 1.4626915 1.4974176 1.5480661 1.5924090 1.6100480 1.6487601 1.6724962 1.6926732 1.7189136 1.7325469 1.7555838 1.8000055 1.8349897 1.8811020 1.9015876 1.9082776 1.9793626 1.9908517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1578.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 573.103 Mflops Seclr4(Backtransform (CPU)) : 0.030 690.171 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.28571 0.41667 412 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838631 -3.4819154 -3.4812120 -3.4792794 -3.4730452 -3.4724782 -2.0988117 -2.0987056 -2.0980431 -2.0979910 -2.0979276 -2.0979125 -2.0978698 -2.0977991 -2.0965511 -2.0965214 -2.0847065 -2.0821510 -1.3145896 -1.2955131 -0.7738106 -0.7695327 -0.7637342 -0.7626099 -0.7604982 -0.7461460 -0.3666734 -0.3098750 0.0157805 0.0366497 0.0481311 0.0525346 0.0621452 0.1068858 0.1370421 0.1683866 0.2109233 0.2124551 0.2197086 0.2571427 0.2806065 0.3416870 0.3619020 0.3669497 0.3737705 0.3825780 0.4750976 0.4984027 0.5303342 0.5602905 0.7271600 0.7822042 0.8033571 0.8319408 0.8390237 0.8479043 0.8731424 0.8874250 0.9066809 0.9136551 0.9681254 0.9780156 0.9972377 1.0623472 1.1066538 1.1301266 1.1672554 1.2055734 1.2452324 1.2637073 1.2781619 1.3528522 1.3857872 1.4308375 1.4713750 1.4963763 1.5293349 1.5724723 1.6138822 1.6439129 1.6653622 1.6856081 1.7272738 1.7327703 1.7492414 1.7851792 1.8349347 1.8937187 1.9003334 1.9060463 1.9923998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1578.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 570.280 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.057 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.28571 0.50000 413 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838635 -3.4819148 -3.4812118 -3.4792794 -3.4730451 -3.4724783 -2.0988102 -2.0987014 -2.0980354 -2.0979939 -2.0979284 -2.0979137 -2.0978569 -2.0978062 -2.0965540 -2.0965270 -2.0847062 -2.0821512 -1.3145895 -1.2955131 -0.7738332 -0.7695070 -0.7637282 -0.7626111 -0.7605088 -0.7461429 -0.3666511 -0.3098977 0.0157597 0.0367470 0.0481317 0.0525440 0.0620423 0.1068772 0.1370036 0.1681511 0.2111480 0.2125159 0.2197053 0.2570644 0.2806050 0.3417413 0.3619470 0.3669483 0.3737648 0.3825642 0.4751355 0.4985397 0.5303430 0.5607376 0.7268124 0.7839281 0.8019766 0.8325605 0.8389948 0.8526550 0.8725484 0.8807652 0.9069518 0.9123072 0.9715677 0.9737151 0.9953634 1.0628731 1.1057466 1.1308763 1.1678271 1.2094449 1.2515827 1.2619742 1.2769127 1.3555662 1.3867717 1.4338607 1.4780608 1.4953185 1.5210948 1.5632442 1.6169561 1.6404217 1.6626188 1.6824116 1.7315116 1.7393447 1.7416764 1.7787525 1.8346015 1.8945966 1.9026143 1.9058558 1.9958999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4838.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1501.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 873.167 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.769 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.9, HORB = 0.0, DIAG = 2.1 K= 0.14286 0.32143 0.00000 414 MATRIX SIZE 955 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837521 -3.4816433 -3.4814904 -3.4793962 -3.4730034 -3.4725177 -2.0988033 -2.0986992 -2.0980744 -2.0980268 -2.0979457 -2.0979286 -2.0978730 -2.0978017 -2.0965483 -2.0965469 -2.0843264 -2.0821401 -1.3136384 -1.2973882 -0.7732594 -0.7706986 -0.7640909 -0.7632219 -0.7595877 -0.7471837 -0.3599590 -0.3099416 0.0174179 0.0376983 0.0482541 0.0578474 0.0589290 0.1045738 0.1324714 0.1606644 0.2138388 0.2166660 0.2217654 0.2547502 0.2860368 0.3351693 0.3582077 0.3623504 0.3712622 0.3785549 0.4783525 0.4899457 0.5273381 0.5508342 0.7310633 0.7722229 0.8032985 0.8097607 0.8265590 0.8733114 0.8821915 0.8909243 0.9399802 0.9482398 0.9692436 0.9761644 1.0488664 1.0888685 1.0970503 1.1137098 1.1561770 1.1591537 1.2415195 1.2518516 1.2529133 1.3428899 1.3499891 1.4077131 1.4581453 1.5070563 1.6022192 1.6180182 1.6540677 1.6711011 1.6795808 1.7078626 1.7427900 1.7596357 1.7596829 1.7810593 1.8550616 1.8641902 1.8794787 1.9051170 1.9537442 1.9934692 1.9992512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 567.713 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.157 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.32143 0.08333 415 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837518 -3.4816431 -3.4814897 -3.4793959 -3.4730032 -3.4725167 -2.0987993 -2.0986904 -2.0980697 -2.0980178 -2.0979375 -2.0979204 -2.0978584 -2.0977969 -2.0965409 -2.0965264 -2.0843261 -2.0821399 -1.3136384 -1.2973880 -0.7732833 -0.7706709 -0.7640853 -0.7632200 -0.7595932 -0.7471823 -0.3599296 -0.3099692 0.0173819 0.0378125 0.0482689 0.0578477 0.0587974 0.1045644 0.1324986 0.1604762 0.2140055 0.2166881 0.2217675 0.2546950 0.2860369 0.3352252 0.3582345 0.3623509 0.3712482 0.3785375 0.4783876 0.4901085 0.5274566 0.5511092 0.7306645 0.7725016 0.8037984 0.8116157 0.8266910 0.8723109 0.8821292 0.8898309 0.9373352 0.9500322 0.9607027 0.9825482 1.0440871 1.0802419 1.1008750 1.1211904 1.1537552 1.1664407 1.2405851 1.2528188 1.2585471 1.3345545 1.3609360 1.4069516 1.4572475 1.5059505 1.6016480 1.6107726 1.6484798 1.6697282 1.6859672 1.7060599 1.7388426 1.7513763 1.7635776 1.7938951 1.8524712 1.8605827 1.8759113 1.9115788 1.9425411 1.9890653 1.9974238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5715.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1681.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 886.176 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.831 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.14286 0.32143 0.16667 416 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837520 -3.4816434 -3.4814899 -3.4793957 -3.4730024 -3.4725169 -2.0987999 -2.0986925 -2.0980696 -2.0980143 -2.0979369 -2.0979199 -2.0978471 -2.0977977 -2.0965390 -2.0965123 -2.0843253 -2.0821407 -1.3136384 -1.2973878 -0.7733496 -0.7705989 -0.7640714 -0.7632187 -0.7596153 -0.7471811 -0.3598503 -0.3100453 0.0172807 0.0381337 0.0483063 0.0578276 0.0584410 0.1045371 0.1325779 0.1599604 0.2144519 0.2167392 0.2217809 0.2545341 0.2860303 0.3353644 0.3582997 0.3623444 0.3712106 0.3784834 0.4784796 0.4905549 0.5277576 0.5518722 0.7296529 0.7734902 0.8045746 0.8171640 0.8271248 0.8685333 0.8807356 0.8893827 0.9319336 0.9439983 0.9591216 0.9865753 1.0318828 1.0689421 1.1090357 1.1299801 1.1553942 1.1788185 1.2394020 1.2558155 1.2728518 1.3267380 1.3762251 1.4039590 1.4559493 1.5030036 1.5917941 1.6005544 1.6340782 1.6720275 1.6946217 1.7001932 1.7321739 1.7443833 1.7653683 1.8133305 1.8474614 1.8527399 1.8715833 1.9147984 1.9345349 1.9825380 1.9946718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5697.802 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1612.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 973.983 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.390 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.14286 0.32143 0.25000 417 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837523 -3.4816439 -3.4814892 -3.4793953 -3.4730016 -3.4725175 -2.0987957 -2.0986942 -2.0980636 -2.0980164 -2.0979350 -2.0979213 -2.0978429 -2.0977892 -2.0965454 -2.0965149 -2.0843242 -2.0821417 -1.3136383 -1.2973879 -0.7734335 -0.7705058 -0.7640529 -0.7632167 -0.7596458 -0.7471807 -0.3597409 -0.3101497 0.0171432 0.0385984 0.0483559 0.0576301 0.0580951 0.1045004 0.1327016 0.1592556 0.2150464 0.2167846 0.2218302 0.2543087 0.2860199 0.3355550 0.3583892 0.3623410 0.3711600 0.3783954 0.4786128 0.4911798 0.5281284 0.5529640 0.7284659 0.7754748 0.8045321 0.8258658 0.8278853 0.8613803 0.8784441 0.8920503 0.9235444 0.9337414 0.9641290 0.9858854 1.0171126 1.0620730 1.1174890 1.1326033 1.1613346 1.1940923 1.2390756 1.2606997 1.2901448 1.3241924 1.3881939 1.4011425 1.4572714 1.4991397 1.5693875 1.5924999 1.6203348 1.6732924 1.6909044 1.7031126 1.7260713 1.7419776 1.7612452 1.8203335 1.8396675 1.8513754 1.8785240 1.9029339 1.9505788 1.9724915 1.9988048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4108.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1597.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 756.843 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.611 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.32143 0.33333 418 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837520 -3.4816438 -3.4814898 -3.4793955 -3.4730026 -3.4725183 -2.0987977 -2.0986937 -2.0980688 -2.0980123 -2.0979348 -2.0979232 -2.0978556 -2.0977944 -2.0965643 -2.0965279 -2.0843235 -2.0821430 -1.3136389 -1.2973879 -0.7735140 -0.7704180 -0.7640346 -0.7632180 -0.7596772 -0.7471826 -0.3596314 -0.3102546 0.0170071 0.0390969 0.0484040 0.0571194 0.0580245 0.1044621 0.1328447 0.1585478 0.2156322 0.2167917 0.2219208 0.2540765 0.2860071 0.3357428 0.3584738 0.3623334 0.3711106 0.3782895 0.4787519 0.4918235 0.5284497 0.5541086 0.7275030 0.7784071 0.8032406 0.8284368 0.8363201 0.8537983 0.8774300 0.8956988 0.9117121 0.9263604 0.9691754 0.9825887 1.0039001 1.0594246 1.1234517 1.1315114 1.1671203 1.2105265 1.2403377 1.2666822 1.2989171 1.3326019 1.3823973 1.4125516 1.4630945 1.4947929 1.5465720 1.5745004 1.6159455 1.6702102 1.6810778 1.7066901 1.7249957 1.7427305 1.7562789 1.8080903 1.8373197 1.8590922 1.8844575 1.8975546 1.9672239 1.9767556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 562.147 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.012 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.32143 0.41667 419 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837521 -3.4816435 -3.4814897 -3.4793956 -3.4730021 -3.4725183 -2.0987953 -2.0986922 -2.0980629 -2.0980120 -2.0979321 -2.0979240 -2.0978499 -2.0978047 -2.0965514 -2.0965146 -2.0843226 -2.0821437 -1.3136389 -1.2973877 -0.7735695 -0.7703559 -0.7640191 -0.7632181 -0.7596990 -0.7471827 -0.3595507 -0.3103316 0.0169084 0.0394893 0.0484388 0.0566679 0.0580231 0.1044341 0.1329627 0.1580274 0.2160967 0.2167339 0.2220176 0.2539017 0.2859992 0.3358869 0.3585430 0.3623281 0.3710760 0.3782081 0.4788539 0.4923093 0.5286562 0.5549871 0.7269519 0.7815077 0.8012478 0.8288264 0.8413529 0.8539408 0.8781803 0.8940461 0.9033531 0.9215215 0.9732157 0.9793968 0.9945293 1.0590642 1.1266713 1.1296448 1.1705463 1.2229640 1.2438111 1.2723271 1.2984320 1.3442906 1.3749976 1.4258928 1.4710489 1.4911219 1.5267232 1.5569774 1.6154961 1.6659818 1.6739973 1.6998744 1.7331852 1.7431470 1.7575754 1.7940913 1.8365790 1.8617811 1.8852021 1.8961164 1.9874473 1.9958286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 684.531 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.062 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.32143 0.50000 420 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837518 -3.4816438 -3.4814895 -3.4793956 -3.4730016 -3.4725180 -2.0988052 -2.0986985 -2.0980604 -2.0980131 -2.0979317 -2.0979201 -2.0978466 -2.0978024 -2.0965493 -2.0965071 -2.0843221 -2.0821441 -1.3136389 -1.2973877 -0.7735892 -0.7703347 -0.7640127 -0.7632192 -0.7597076 -0.7471819 -0.3595210 -0.3103598 0.0168720 0.0396389 0.0484511 0.0564930 0.0580253 0.1044236 0.1330101 0.1578363 0.2163123 0.2166592 0.2220574 0.2538374 0.2859961 0.3359394 0.3585677 0.3623251 0.3710646 0.3781810 0.4788944 0.4924898 0.5287238 0.5553181 0.7267844 0.7829941 0.8001537 0.8289303 0.8404284 0.8586235 0.8810570 0.8859425 0.9035537 0.9197406 0.9749117 0.9782257 0.9908724 1.0591847 1.1280359 1.1284160 1.1716256 1.2269584 1.2465032 1.2750663 1.2970142 1.3474031 1.3736467 1.4326884 1.4724377 1.4933693 1.5159081 1.5499937 1.6154830 1.6639506 1.6718297 1.6959614 1.7387038 1.7407094 1.7625847 1.7861191 1.8359838 1.8617169 1.8854904 1.8954608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4044.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1544.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 552.376 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.508 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.35714 0.00000 421 MATRIX SIZE 947 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836132 -3.4817682 -3.4813707 -3.4795383 -3.4729572 -3.4725612 -2.0987598 -2.0986631 -2.0980801 -2.0980400 -2.0979359 -2.0979311 -2.0978587 -2.0978016 -2.0965393 -2.0965326 -2.0839486 -2.0821665 -1.3125448 -1.2993122 -0.7728664 -0.7712100 -0.7644420 -0.7640035 -0.7586616 -0.7483856 -0.3526964 -0.3111173 0.0192583 0.0398752 0.0472021 0.0551731 0.0633707 0.1015758 0.1280076 0.1502557 0.2195753 0.2217760 0.2247671 0.2514741 0.2916179 0.3294572 0.3560018 0.3579645 0.3681332 0.3741256 0.4814992 0.4854576 0.5250982 0.5464248 0.7318965 0.7708615 0.8021493 0.8147858 0.8245914 0.8697418 0.8872490 0.8872501 0.9445389 0.9515689 0.9791252 0.9794464 1.0446190 1.0967018 1.1020819 1.1219101 1.1606946 1.1617241 1.2388255 1.2469793 1.2745113 1.3307892 1.3809432 1.3964973 1.4616869 1.5072413 1.5982708 1.6107847 1.6428669 1.6632238 1.6925635 1.7130799 1.7497442 1.7556319 1.7848095 1.7855076 1.8253546 1.8524428 1.8732737 1.8965069 1.9555487 1.9933395 1.9935322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3572.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1558.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 714.479 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.831 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.35714 0.08333 422 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836132 -3.4817687 -3.4813710 -3.4795385 -3.4729574 -3.4725604 -2.0987679 -2.0986834 -2.0980840 -2.0980422 -2.0979401 -2.0979301 -2.0978578 -2.0978054 -2.0965342 -2.0965191 -2.0839487 -2.0821668 -1.3125448 -1.2993123 -0.7728899 -0.7711870 -0.7644373 -0.7640013 -0.7586693 -0.7483880 -0.3526634 -0.3111450 0.0191950 0.0399925 0.0472106 0.0550033 0.0633859 0.1015635 0.1281055 0.1501421 0.2196225 0.2217600 0.2248250 0.2514270 0.2916146 0.3295041 0.3560137 0.3579599 0.3681151 0.3740919 0.4815217 0.4856388 0.5252153 0.5466438 0.7316324 0.7712161 0.8024094 0.8163734 0.8249462 0.8694198 0.8857951 0.8867237 0.9428864 0.9525026 0.9706874 0.9854480 1.0414690 1.0854390 1.1044462 1.1308541 1.1598972 1.1694282 1.2379813 1.2508010 1.2755933 1.3323455 1.3825953 1.3964164 1.4599879 1.5063033 1.5956268 1.6029805 1.6386119 1.6691697 1.6948705 1.7117951 1.7391941 1.7623242 1.7766968 1.7955180 1.8278568 1.8492449 1.8713468 1.8997780 1.9501591 1.9869849 1.9941292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1534.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 546.219 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.628 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.35714 0.16667 423 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836130 -3.4817681 -3.4813706 -3.4795382 -3.4729563 -3.4725603 -2.0987679 -2.0986769 -2.0980719 -2.0980372 -2.0979337 -2.0979225 -2.0978394 -2.0977979 -2.0965263 -2.0965090 -2.0839480 -2.0821672 -1.3125449 -1.2993122 -0.7729463 -0.7711217 -0.7644236 -0.7639947 -0.7586893 -0.7483934 -0.3525728 -0.3112206 0.0190255 0.0403323 0.0472249 0.0545336 0.0634275 0.1015315 0.1283827 0.1498239 0.2197439 0.2217223 0.2249976 0.2513065 0.2916096 0.3296298 0.3560468 0.3579584 0.3680771 0.3739988 0.4815924 0.4861417 0.5255269 0.5472504 0.7310247 0.7723707 0.8028649 0.8202492 0.8265820 0.8671344 0.8830062 0.8858712 0.9398440 0.9493813 0.9664698 0.9867680 1.0322866 1.0713233 1.1089749 1.1433856 1.1593519 1.1860208 1.2368926 1.2597092 1.2807732 1.3359496 1.3873955 1.3955398 1.4564177 1.5038093 1.5837924 1.5886667 1.6300461 1.6800385 1.6987168 1.7077357 1.7292097 1.7581108 1.7763854 1.8036380 1.8286325 1.8537345 1.8601460 1.9100366 1.9408600 1.9805207 1.9920311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4718.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1572.737 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 740.112 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.185 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.35714 0.25000 424 MATRIX SIZE 947 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836138 -3.4817681 -3.4813710 -3.4795379 -3.4729558 -3.4725611 -2.0987659 -2.0986788 -2.0980756 -2.0980347 -2.0979345 -2.0979263 -2.0978412 -2.0977942 -2.0965344 -2.0965081 -2.0839470 -2.0821682 -1.3125450 -1.2993120 -0.7730179 -0.7710400 -0.7644063 -0.7639863 -0.7587193 -0.7484042 -0.3524484 -0.3113246 0.0187960 0.0408454 0.0472149 0.0538656 0.0634781 0.1014881 0.1287850 0.1493672 0.2198730 0.2216838 0.2252484 0.2511337 0.2915978 0.3297963 0.3560885 0.3579567 0.3680241 0.3738583 0.4816966 0.4868254 0.5259322 0.5480808 0.7304571 0.7744447 0.8028165 0.8231709 0.8315529 0.8614612 0.8802326 0.8875440 0.9353407 0.9403050 0.9685783 0.9839438 1.0197705 1.0625636 1.1150788 1.1512947 1.1597622 1.2056617 1.2368035 1.2675186 1.2946260 1.3394757 1.3894081 1.3974111 1.4553925 1.4999499 1.5623404 1.5732541 1.6231751 1.6859304 1.6981678 1.7060781 1.7258352 1.7468879 1.7768490 1.8052249 1.8261639 1.8494966 1.8701815 1.9156665 1.9430701 1.9660658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4057.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1549.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 573.718 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.669 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.35714 0.33333 425 MATRIX SIZE 948 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836137 -3.4817679 -3.4813713 -3.4795379 -3.4729558 -3.4725614 -2.0987774 -2.0986848 -2.0980745 -2.0980341 -2.0979357 -2.0979202 -2.0978487 -2.0977994 -2.0965303 -2.0965164 -2.0839462 -2.0821694 -1.3125450 -1.2993122 -0.7730856 -0.7709641 -0.7643878 -0.7639789 -0.7587497 -0.7484148 -0.3523235 -0.3114294 0.0185724 0.0414365 0.0471537 0.0531684 0.0635253 0.1014452 0.1292195 0.1488821 0.2199618 0.2216743 0.2255216 0.2509530 0.2915896 0.3299654 0.3561341 0.3579493 0.3679692 0.3737089 0.4818089 0.4875166 0.5263202 0.5489258 0.7302088 0.7772667 0.8019154 0.8243186 0.8377637 0.8557944 0.8787869 0.8916921 0.9237273 0.9360209 0.9696249 0.9809831 1.0082873 1.0588190 1.1198277 1.1520225 1.1636833 1.2242101 1.2381874 1.2743120 1.3110266 1.3428736 1.3817100 1.4079188 1.4613987 1.4932111 1.5393466 1.5553048 1.6188004 1.6834151 1.6935022 1.7112683 1.7250620 1.7357201 1.7762840 1.7988667 1.8271712 1.8496014 1.8834530 1.9088415 1.9523899 1.9702983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 777.664 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.639 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.35714 0.41667 426 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836135 -3.4817682 -3.4813712 -3.4795383 -3.4729564 -3.4725618 -2.0987804 -2.0986860 -2.0980803 -2.0980338 -2.0979357 -2.0979261 -2.0978458 -2.0978014 -2.0965453 -2.0965163 -2.0839455 -2.0821703 -1.3125454 -1.2993122 -0.7731316 -0.7709123 -0.7643740 -0.7639764 -0.7587712 -0.7484228 -0.3522313 -0.3115066 0.0184111 0.0419423 0.0470531 0.0526374 0.0635575 0.1014135 0.1295599 0.1485076 0.2199961 0.2216858 0.2257337 0.2508168 0.2915819 0.3300867 0.3561632 0.3579449 0.3679316 0.3735967 0.4818957 0.4880264 0.5265861 0.5495539 0.7302487 0.7800506 0.8004949 0.8247849 0.8391328 0.8554673 0.8807440 0.8961366 0.9100865 0.9342692 0.9664680 0.9817810 1.0006257 1.0577867 1.1222517 1.1504459 1.1674042 1.2359071 1.2410993 1.2850561 1.3134001 1.3514326 1.3730645 1.4215561 1.4724026 1.4822878 1.5191067 1.5406323 1.6160727 1.6799141 1.6901561 1.7114330 1.7229444 1.7325281 1.7777326 1.7898178 1.8345358 1.8516870 1.8869089 1.8958180 1.9684027 1.9934446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1597.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 567.230 Mflops Seclr4(Backtransform (CPU)) : 0.110 185.085 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.35714 0.50000 427 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836131 -3.4817679 -3.4813712 -3.4795384 -3.4729555 -3.4725615 -2.0987801 -2.0986795 -2.0980698 -2.0980218 -2.0979288 -2.0979191 -2.0978428 -2.0977984 -2.0965354 -2.0964981 -2.0839451 -2.0821703 -1.3125455 -1.2993119 -0.7731472 -0.7708926 -0.7643678 -0.7639735 -0.7587774 -0.7484248 -0.3521974 -0.3115346 0.0183529 0.0421504 0.0469985 0.0524395 0.0635692 0.1014025 0.1296909 0.1483663 0.2200034 0.2216949 0.2258169 0.2507679 0.2915798 0.3301354 0.3561763 0.3579449 0.3679187 0.3735604 0.4819289 0.4882179 0.5266807 0.5497881 0.7303168 0.7813163 0.7997285 0.8249088 0.8382795 0.8566819 0.8841753 0.8986817 0.9017444 0.9336902 0.9644219 0.9828365 0.9978684 1.0576637 1.1229380 1.1496895 1.1687837 1.2385089 1.2434793 1.2972032 1.3042538 1.3588739 1.3677078 1.4314952 1.4668203 1.4888500 1.5060168 1.5353597 1.6151201 1.6782810 1.6897541 1.7081107 1.7235956 1.7325565 1.7820892 1.7826254 1.8414164 1.8503246 1.8838691 1.8920414 1.9844407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1534.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 730.657 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.698 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.39286 0.00000 428 MATRIX SIZE 945 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4834486 -3.4820442 -3.4811002 -3.4797054 -3.4729091 -3.4726072 -2.0987263 -2.0986669 -2.0980844 -2.0980632 -2.0979289 -2.0979269 -2.0978509 -2.0978008 -2.0965331 -2.0965206 -2.0835896 -2.0822335 -1.3113061 -1.3012460 -0.7723597 -0.7714636 -0.7648572 -0.7648077 -0.7576334 -0.7497339 -0.3454080 -0.3132303 0.0216036 0.0419770 0.0443526 0.0527467 0.0688804 0.0979960 0.1247770 0.1412951 0.2229712 0.2261996 0.2299427 0.2486009 0.2970886 0.3240143 0.3542758 0.3547359 0.3645325 0.3695958 0.4829598 0.4835969 0.5237073 0.5417437 0.7348008 0.7670532 0.8038470 0.8138669 0.8278569 0.8640336 0.8829170 0.8908752 0.9423699 0.9582694 0.9852422 0.9963004 1.0382672 1.0974385 1.1028613 1.1278657 1.1648185 1.1653622 1.2356149 1.2382684 1.2979587 1.3372367 1.3815128 1.4202688 1.4650742 1.5065304 1.5808812 1.5984664 1.6294729 1.6523367 1.7049030 1.7090441 1.7460303 1.7626305 1.7792401 1.7943683 1.8237949 1.8423326 1.8750017 1.9008577 1.9668843 1.9925256 1.9961014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3527.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1597.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 556.053 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.153 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.14286 0.39286 0.08333 429 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834485 -3.4820443 -3.4811007 -3.4797059 -3.4729082 -3.4726070 -2.0987312 -2.0986733 -2.0980869 -2.0980668 -2.0979390 -2.0979273 -2.0978573 -2.0978062 -2.0965153 -2.0965107 -2.0835893 -2.0822337 -1.3113061 -1.3012461 -0.7723790 -0.7714415 -0.7648529 -0.7648029 -0.7576417 -0.7497382 -0.3453746 -0.3132524 0.0215070 0.0419956 0.0443858 0.0526304 0.0688929 0.0979829 0.1249288 0.1412598 0.2229415 0.2262012 0.2299896 0.2485693 0.2970836 0.3240529 0.3542734 0.3547433 0.3645145 0.3695595 0.4831015 0.4836359 0.5238131 0.5419196 0.7347437 0.7676116 0.8038180 0.8148057 0.8285612 0.8635616 0.8818247 0.8903648 0.9423995 0.9577978 0.9826366 0.9956844 1.0357214 1.0875170 1.1041460 1.1350107 1.1661156 1.1731728 1.2333512 1.2423969 1.2993950 1.3403640 1.3819032 1.4200195 1.4630610 1.5058997 1.5776259 1.5914475 1.6295564 1.6532324 1.7035827 1.7116092 1.7373261 1.7651026 1.7811904 1.8006509 1.8173420 1.8463110 1.8725014 1.9045058 1.9606293 1.9881524 1.9988928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1534.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 740.271 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.628 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.39286 0.16667 430 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834485 -3.4820444 -3.4811004 -3.4797058 -3.4729083 -3.4726065 -2.0987405 -2.0986682 -2.0980809 -2.0980477 -2.0979380 -2.0979232 -2.0978372 -2.0978065 -2.0965204 -2.0965026 -2.0835888 -2.0822339 -1.3113062 -1.3012460 -0.7724254 -0.7713838 -0.7648422 -0.7647917 -0.7576641 -0.7497497 -0.3452829 -0.3133133 0.0212471 0.0420615 0.0444528 0.0523176 0.0689275 0.0979494 0.1253557 0.1411519 0.2228596 0.2262023 0.2301130 0.2484881 0.2970788 0.3241535 0.3542741 0.3547548 0.3644755 0.3694515 0.4834326 0.4838112 0.5240975 0.5423990 0.7347022 0.7692344 0.8037280 0.8169322 0.8307273 0.8615239 0.8791749 0.8900421 0.9424472 0.9544656 0.9790444 0.9918419 1.0286860 1.0733290 1.1074143 1.1448100 1.1681545 1.1921644 1.2310291 1.2512235 1.3040977 1.3490827 1.3824377 1.4189985 1.4584782 1.5041796 1.5684015 1.5743041 1.6262987 1.6585530 1.6996726 1.7144631 1.7254768 1.7619246 1.7880265 1.8036343 1.8189368 1.8481549 1.8649246 1.9186084 1.9508968 1.9855478 1.9952492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 566.486 Mflops Seclr4(Backtransform (CPU)) : 0.090 227.735 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.39286 0.25000 431 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834486 -3.4820439 -3.4811004 -3.4797058 -3.4729075 -3.4726071 -2.0987345 -2.0986700 -2.0980801 -2.0980473 -2.0979364 -2.0979251 -2.0978358 -2.0977957 -2.0965263 -2.0965058 -2.0835880 -2.0822346 -1.3113063 -1.3012460 -0.7724825 -0.7713160 -0.7648264 -0.7647761 -0.7576930 -0.7497679 -0.3451575 -0.3133969 0.0208998 0.0421930 0.0444898 0.0518988 0.0689714 0.0979059 0.1259674 0.1409736 0.2227427 0.2262058 0.2302990 0.2483715 0.2970724 0.3242881 0.3542762 0.3547665 0.3644222 0.3693018 0.4836564 0.4842907 0.5244838 0.5430422 0.7349647 0.7717744 0.8033943 0.8190374 0.8337190 0.8573738 0.8768360 0.8921146 0.9421212 0.9459250 0.9777874 0.9850035 1.0195818 1.0637185 1.1122269 1.1513906 1.1696739 1.2145714 1.2295685 1.2629459 1.3137379 1.3607777 1.3815468 1.4172445 1.4554442 1.5012200 1.5505639 1.5552438 1.6217398 1.6662342 1.6935636 1.7092275 1.7233159 1.7514207 1.7885866 1.8018719 1.8300335 1.8476552 1.8656833 1.9373056 1.9460600 1.9720121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 692.372 Mflops Seclr4(Backtransform (CPU)) : 0.090 227.735 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.39286 0.33333 432 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834485 -3.4820438 -3.4811006 -3.4797060 -3.4729078 -3.4726074 -2.0987325 -2.0986673 -2.0980826 -2.0980503 -2.0979357 -2.0979250 -2.0978461 -2.0978014 -2.0965162 -2.0965091 -2.0835871 -2.0822356 -1.3113065 -1.3012458 -0.7725338 -0.7712534 -0.7648097 -0.7647624 -0.7577231 -0.7497866 -0.3450313 -0.3134816 0.0205610 0.0423826 0.0444452 0.0514955 0.0690122 0.0978637 0.1266180 0.1407537 0.2226175 0.2262088 0.2304965 0.2482497 0.2970697 0.3244242 0.3542752 0.3547817 0.3643652 0.3691452 0.4837804 0.4848778 0.5248637 0.5436717 0.7356126 0.7748469 0.8026184 0.8205228 0.8352992 0.8527653 0.8776332 0.8969914 0.9323730 0.9425835 0.9713156 0.9834695 1.0116246 1.0590862 1.1160438 1.1560591 1.1692498 1.2287758 1.2364367 1.2740507 1.3275008 1.3663247 1.3841795 1.4163549 1.4588689 1.4943213 1.5263033 1.5389616 1.6183712 1.6733506 1.6863017 1.7052657 1.7226645 1.7386706 1.7766177 1.8041909 1.8418622 1.8494229 1.8773571 1.9414853 1.9437066 1.9723643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 562.894 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.094 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.39286 0.41667 433 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4834485 -3.4820436 -3.4811008 -3.4797055 -3.4729079 -3.4726077 -2.0987312 -2.0986705 -2.0980866 -2.0980401 -2.0979341 -2.0979198 -2.0978331 -2.0978018 -2.0965319 -2.0965045 -2.0835866 -2.0822363 -1.3113068 -1.3012459 -0.7725683 -0.7712101 -0.7647960 -0.7647541 -0.7577444 -0.7498000 -0.3449382 -0.3135440 0.0203186 0.0425765 0.0443419 0.0512126 0.0690404 0.0978346 0.1271227 0.1405629 0.2225235 0.2262092 0.2306475 0.2481555 0.2970698 0.3245219 0.3542789 0.3547917 0.3643286 0.3690316 0.4838623 0.4853254 0.5251334 0.5441260 0.7363597 0.7776072 0.8015829 0.8213376 0.8343106 0.8498919 0.8828169 0.9030113 0.9188613 0.9417885 0.9629220 0.9852818 1.0066495 1.0573924 1.1180057 1.1592317 1.1681232 1.2285437 1.2519091 1.2857611 1.3317575 1.3678262 1.3921637 1.4206522 1.4702084 1.4771701 1.5085001 1.5244247 1.6167442 1.6781815 1.6812106 1.7038453 1.7208894 1.7285121 1.7672153 1.8021813 1.8533887 1.8574002 1.8861435 1.9194445 1.9559071 1.9947591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1538.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 615.247 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.228 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.14286 0.39286 0.50000 434 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4834487 -3.4820432 -3.4811008 -3.4797055 -3.4729070 -3.4726080 -2.0987305 -2.0986672 -2.0980796 -2.0980430 -2.0979286 -2.0979217 -2.0978370 -2.0978004 -2.0965217 -2.0964917 -2.0835863 -2.0822365 -1.3113068 -1.3012458 -0.7725796 -0.7711947 -0.7647909 -0.7647503 -0.7577522 -0.7498046 -0.3449041 -0.3135667 0.0202308 0.0426663 0.0442815 0.0511121 0.0690505 0.0978242 0.1273141 0.1404863 0.2224887 0.2262101 0.2307062 0.2481208 0.2970683 0.3245601 0.3542788 0.3547974 0.3643160 0.3689916 0.4838925 0.4854939 0.5252323 0.5442915 0.7367004 0.7787781 0.8010554 0.8215871 0.8333961 0.8489843 0.8871632 0.9079874 0.9096593 0.9411203 0.9594919 0.9861417 1.0049763 1.0570110 1.1185641 1.1602853 1.1677157 1.2284800 1.2568463 1.2944964 1.3258997 1.3732297 1.3926872 1.4298894 1.4613483 1.4833089 1.4958465 1.5193714 1.6163820 1.6786097 1.6806191 1.7037678 1.7194942 1.7249179 1.7639782 1.8007794 1.8595018 1.8608683 1.8964729 1.9009396 1.9697425 1.9941931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4044.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1544.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 569.031 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.024 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.42857 0.00000 435 MATRIX SIZE 947 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4832595 -3.4823135 -3.4808361 -3.4798966 -3.4728592 -3.4726560 -2.0987215 -2.0986663 -2.0980935 -2.0980795 -2.0979353 -2.0979303 -2.0978483 -2.0978164 -2.0965313 -2.0965236 -2.0832582 -2.0823449 -1.3099237 -1.3031524 -0.7718532 -0.7714989 -0.7654973 -0.7653113 -0.7565123 -0.7511575 -0.3383228 -0.3163651 0.0244711 0.0402947 0.0440171 0.0511278 0.0742912 0.0938959 0.1231123 0.1340437 0.2253123 0.2291044 0.2354637 0.2464015 0.3021258 0.3190134 0.3518580 0.3543306 0.3608327 0.3653231 0.4820308 0.4843923 0.5237772 0.5370204 0.7392607 0.7619548 0.8063746 0.8115928 0.8330442 0.8574370 0.8799093 0.8903520 0.9443019 0.9604796 0.9929059 1.0181032 1.0304468 1.0976375 1.0992360 1.1232873 1.1684195 1.1700681 1.2302415 1.2322996 1.3141449 1.3674106 1.3674847 1.4619643 1.4705022 1.5020858 1.5577237 1.5846418 1.6004477 1.6595931 1.6728793 1.7088512 1.7577621 1.7643417 1.7753335 1.7899316 1.8378019 1.8452540 1.8811567 1.9117631 1.9819287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1562.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 642.978 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.396 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 2.4 K= 0.14286 0.42857 0.08333 436 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4832593 -3.4823135 -3.4808358 -3.4798968 -3.4728585 -3.4726552 -2.0987118 -2.0986740 -2.0980922 -2.0980794 -2.0979341 -2.0979300 -2.0978512 -2.0978128 -2.0965106 -2.0965072 -2.0832582 -2.0823451 -1.3099237 -1.3031524 -0.7718680 -0.7714800 -0.7654907 -0.7653072 -0.7565191 -0.7511628 -0.3382929 -0.3163776 0.0243364 0.0400501 0.0442308 0.0510816 0.0742994 0.0938842 0.1232942 0.1340871 0.2252728 0.2291009 0.2354714 0.2463864 0.3021269 0.3190424 0.3518670 0.3543351 0.3608134 0.3652911 0.4821625 0.4844062 0.5238770 0.5371646 0.7394404 0.7626402 0.8062642 0.8123453 0.8333065 0.8566056 0.8793192 0.8903981 0.9445130 0.9600259 0.9913815 1.0149004 1.0283253 1.0864012 1.1029535 1.1294081 1.1713628 1.1771711 1.2282959 1.2355779 1.3168230 1.3674903 1.3706006 1.4586619 1.4706233 1.5018786 1.5562865 1.5779085 1.6005477 1.6573734 1.6714214 1.7084620 1.7496434 1.7680887 1.7776342 1.7988660 1.8319436 1.8497241 1.8767227 1.9155464 1.9745960 1.9940827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 566.486 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.42857 0.16667 437 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4832591 -3.4823134 -3.4808359 -3.4798968 -3.4728588 -3.4726546 -2.0987176 -2.0986702 -2.0980929 -2.0980635 -2.0979319 -2.0979279 -2.0978341 -2.0978219 -2.0965168 -2.0964976 -2.0832579 -2.0823452 -1.3099237 -1.3031523 -0.7719023 -0.7714348 -0.7654777 -0.7652962 -0.7565410 -0.7511791 -0.3382118 -0.3164123 0.0239733 0.0394726 0.0447151 0.0509579 0.0743200 0.0938543 0.1238017 0.1341945 0.2251610 0.2290861 0.2354899 0.2463454 0.3021326 0.3191158 0.3518678 0.3543421 0.3607630 0.3651890 0.4825222 0.4844500 0.5241409 0.5375488 0.7400439 0.7645907 0.8060670 0.8141088 0.8337741 0.8539446 0.8781342 0.8913785 0.9448869 0.9574644 0.9881459 1.0051680 1.0241871 1.0724707 1.1069540 1.1369679 1.1772011 1.1949833 1.2264705 1.2428247 1.3246273 1.3708342 1.3766768 1.4498537 1.4706720 1.5011887 1.5509509 1.5611868 1.5987878 1.6548357 1.6674123 1.7046670 1.7409432 1.7649817 1.7872621 1.8159931 1.8279575 1.8459976 1.8712256 1.9290288 1.9643415 1.9903131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1562.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 571.977 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.796 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.14286 0.42857 0.25000 438 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4832593 -3.4823131 -3.4808355 -3.4798960 -3.4728576 -3.4726549 -2.0987119 -2.0986687 -2.0980853 -2.0980545 -2.0979301 -2.0979234 -2.0978306 -2.0977985 -2.0965080 -2.0965019 -2.0832569 -2.0823456 -1.3099237 -1.3031522 -0.7719405 -0.7713813 -0.7654561 -0.7652805 -0.7565702 -0.7512019 -0.3381002 -0.3164603 0.0234892 0.0388041 0.0452450 0.0507954 0.0743462 0.0938178 0.1245189 0.1343112 0.2250087 0.2290598 0.2355300 0.2462862 0.3021412 0.3192168 0.3518750 0.3543465 0.3607025 0.3650516 0.4830209 0.4845158 0.5245044 0.5380562 0.7412137 0.7675334 0.8057669 0.8161291 0.8334209 0.8495686 0.8782198 0.8947473 0.9445677 0.9504655 0.9860221 0.9919417 1.0197924 1.0627069 1.1114843 1.1419840 1.1813565 1.2139734 1.2277589 1.2544357 1.3373986 1.3753974 1.3861993 1.4392160 1.4698935 1.4998779 1.5345130 1.5437256 1.5962325 1.6547579 1.6624781 1.6983550 1.7361735 1.7559633 1.7896511 1.8202249 1.8372585 1.8448473 1.8751843 1.9438512 1.9614004 1.9905360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1547.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 1115.681 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.502 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 1.7 K= 0.14286 0.42857 0.33333 439 MATRIX SIZE 936 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4832591 -3.4823132 -3.4808354 -3.4798960 -3.4728579 -3.4726545 -2.0987127 -2.0986679 -2.0980822 -2.0980471 -2.0979220 -2.0979197 -2.0978170 -2.0978040 -2.0965071 -2.0964965 -2.0832562 -2.0823461 -1.3099240 -1.3031520 -0.7719728 -0.7713349 -0.7654371 -0.7652652 -0.7565999 -0.7512263 -0.3379882 -0.3165090 0.0230188 0.0382080 0.0456842 0.0506409 0.0743701 0.0937817 0.1252711 0.1343872 0.2248557 0.2290213 0.2355842 0.2462229 0.3021513 0.3193168 0.3518779 0.3543513 0.3606344 0.3649130 0.4835305 0.4845806 0.5248603 0.5385417 0.7428243 0.7709438 0.8052088 0.8179124 0.8313619 0.8445214 0.8816650 0.9009605 0.9385055 0.9427416 0.9793063 0.9863237 1.0160082 1.0574735 1.1150183 1.1461629 1.1815964 1.2186309 1.2432420 1.2672618 1.3540721 1.3766133 1.3994285 1.4328305 1.4682929 1.4967439 1.5084604 1.5282580 1.5953348 1.6555511 1.6575640 1.6943639 1.7331916 1.7464978 1.7757362 1.8156485 1.8444317 1.8705713 1.8834169 1.9430121 1.9757189 1.9802932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 559.316 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.42857 0.41667 440 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4832598 -3.4823131 -3.4808356 -3.4798964 -3.4728577 -3.4726561 -2.0987152 -2.0986680 -2.0980921 -2.0980614 -2.0979359 -2.0979281 -2.0978257 -2.0978030 -2.0965163 -2.0964987 -2.0832560 -2.0823467 -1.3099242 -1.3031522 -0.7719945 -0.7713047 -0.7654250 -0.7652548 -0.7566237 -0.7512443 -0.3379059 -0.3165455 0.0226812 0.0377996 0.0459685 0.0505302 0.0743859 0.0937564 0.1258456 0.1344131 0.2247400 0.2289873 0.2356316 0.2461716 0.3021542 0.3193900 0.3518773 0.3543512 0.3605858 0.3648042 0.4839133 0.4846229 0.5251154 0.5388840 0.7443341 0.7738740 0.8045012 0.8192016 0.8285660 0.8404592 0.8881901 0.9091008 0.9260434 0.9371452 0.9716231 0.9870237 1.0136102 1.0551389 1.1170091 1.1495472 1.1801199 1.2176375 1.2590213 1.2782673 1.3601497 1.3842692 1.4145228 1.4315026 1.4661871 1.4810562 1.4968036 1.5118266 1.5959331 1.6539424 1.6557073 1.6938971 1.7302039 1.7397580 1.7633754 1.8075867 1.8600003 1.8840483 1.8977740 1.9434036 1.9591225 1.9968986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3482.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 884.547 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.094 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.14286 0.42857 0.50000 441 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4832599 -3.4823135 -3.4808361 -3.4798960 -3.4728578 -3.4726562 -2.0987166 -2.0986726 -2.0981036 -2.0980566 -2.0979335 -2.0979304 -2.0978324 -2.0978046 -2.0965224 -2.0964938 -2.0832559 -2.0823474 -1.3099244 -1.3031521 -0.7720023 -0.7712937 -0.7654202 -0.7652511 -0.7566317 -0.7512515 -0.3378756 -0.3165591 0.0225593 0.0376543 0.0460668 0.0504909 0.0743908 0.0937477 0.1260632 0.1344152 0.2246971 0.2289729 0.2356508 0.2461503 0.3021569 0.3194134 0.3518771 0.3543489 0.3605709 0.3647634 0.4840590 0.4846351 0.5252076 0.5390072 0.7449682 0.7750767 0.8041455 0.8197104 0.8272508 0.8388925 0.8925904 0.9157866 0.9178231 0.9327756 0.9692919 0.9873837 1.0128232 1.0544878 1.1176564 1.1508894 1.1793351 1.2170402 1.2645008 1.2838816 1.3564265 1.3948903 1.4246206 1.4298127 1.4560008 1.4828143 1.4889094 1.5048291 1.5964102 1.6527586 1.6554652 1.6943612 1.7285764 1.7373666 1.7590417 1.8045064 1.8705128 1.8789506 1.9230434 1.9240605 1.9645691 1.9853187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3549.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 588.581 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.676 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.14286 0.46429 0.00000 442 MATRIX SIZE 948 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4830486 -3.4825729 -3.4805802 -3.4801082 -3.4728078 -3.4727062 -2.0986950 -2.0986804 -2.0980970 -2.0980902 -2.0979339 -2.0979332 -2.0978453 -2.0978218 -2.0965303 -2.0965192 -2.0829631 -2.0825037 -1.3084036 -1.3049983 -0.7714862 -0.7714150 -0.7659225 -0.7657313 -0.7552924 -0.7525891 -0.3316745 -0.3205365 0.0278569 0.0359315 0.0459903 0.0495743 0.0795425 0.0893928 0.1231619 0.1286020 0.2273957 0.2299638 0.2399539 0.2448056 0.3065540 0.3145619 0.3512152 0.3539834 0.3583257 0.3616612 0.4822399 0.4840413 0.5254827 0.5325180 0.7446759 0.7563274 0.8082643 0.8101133 0.8385935 0.8507875 0.8795737 0.8865127 0.9493913 0.9590916 1.0019794 1.0214795 1.0419908 1.0854256 1.1023061 1.1142199 1.1713502 1.1729884 1.2265833 1.2292263 1.3265422 1.3530016 1.4113586 1.4793184 1.4890988 1.5063564 1.5218562 1.5689655 1.5887783 1.6315195 1.6714810 1.6993470 1.7659523 1.7663388 1.7784444 1.7879136 1.8414540 1.8519643 1.8949961 1.9129557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 757.867 Mflops Seclr4(Backtransform (CPU)) : 0.110 184.303 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.46429 0.08333 443 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4830483 -3.4825727 -3.4805799 -3.4801086 -3.4728075 -3.4727050 -2.0986970 -2.0986809 -2.0980953 -2.0980875 -2.0979341 -2.0979319 -2.0978457 -2.0978183 -2.0965117 -2.0965047 -2.0829630 -2.0825038 -1.3084033 -1.3049982 -0.7714958 -0.7714000 -0.7659160 -0.7657259 -0.7552996 -0.7525959 -0.3316522 -0.3205372 0.0276836 0.0357107 0.0461212 0.0495899 0.0795442 0.0893837 0.1233478 0.1287140 0.2273578 0.2299438 0.2399438 0.2447991 0.3065630 0.3145830 0.3512198 0.3539942 0.3582941 0.3616344 0.4823318 0.4840647 0.5255814 0.5326390 0.7450781 0.7570200 0.8083189 0.8107432 0.8381204 0.8497109 0.8796109 0.8869703 0.9494809 0.9588571 1.0001219 1.0188524 1.0381382 1.0773811 1.1049904 1.1195423 1.1752269 1.1789197 1.2261645 1.2309175 1.3293929 1.3548289 1.4125915 1.4750951 1.4898412 1.5066400 1.5225512 1.5641060 1.5855321 1.6286770 1.6693721 1.6972849 1.7594257 1.7692309 1.7823036 1.7967569 1.8408965 1.8521676 1.8892861 1.9151044 1.9987851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 577.476 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.875 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.14286 0.46429 0.16667 444 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4830483 -3.4825726 -3.4805796 -3.4801079 -3.4728076 -3.4727049 -2.0986968 -2.0986762 -2.0980908 -2.0980802 -2.0979325 -2.0979289 -2.0978342 -2.0978233 -2.0965173 -2.0965115 -2.0829628 -2.0825037 -1.3084033 -1.3049981 -0.7715121 -0.7713699 -0.7659019 -0.7657148 -0.7553219 -0.7526154 -0.3315921 -0.3205396 0.0272187 0.0351281 0.0464524 0.0496285 0.0795476 0.0893617 0.1238589 0.1290131 0.2272493 0.2298841 0.2399160 0.2447804 0.3065828 0.3146343 0.3512254 0.3540128 0.3582193 0.3615434 0.4825807 0.4841347 0.5258449 0.5329550 0.7462966 0.7589922 0.8085717 0.8122354 0.8364746 0.8465157 0.8802394 0.8888264 0.9493267 0.9573133 0.9952202 1.0096905 1.0321814 1.0650280 1.1098943 1.1264640 1.1837110 1.1931372 1.2268233 1.2361522 1.3379425 1.3603118 1.4163675 1.4654826 1.4899422 1.5066157 1.5241848 1.5494144 1.5765646 1.6226714 1.6656284 1.6924038 1.7516415 1.7645833 1.7969371 1.8166542 1.8356645 1.8441177 1.8869026 1.9249095 1.9906743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1557.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 621.690 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.405 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.14286 0.46429 0.25000 445 MATRIX SIZE 938 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4830486 -3.4825728 -3.4805797 -3.4801067 -3.4728067 -3.4727052 -2.0986842 -2.0986761 -2.0980928 -2.0980741 -2.0979285 -2.0979251 -2.0978288 -2.0978082 -2.0964981 -2.0964877 -2.0829624 -2.0825040 -1.3084035 -1.3049982 -0.7715271 -0.7713377 -0.7658797 -0.7656996 -0.7553502 -0.7526429 -0.3315093 -0.3205427 0.0266001 0.0343755 0.0468585 0.0496756 0.0795514 0.0893340 0.1245693 0.1294018 0.2270985 0.2297968 0.2398904 0.2447523 0.3066112 0.3147026 0.3512340 0.3540382 0.3581167 0.3614219 0.4829262 0.4842349 0.5261963 0.5333739 0.7483225 0.7620042 0.8088902 0.8140748 0.8332307 0.8416070 0.8827324 0.8929768 0.9476580 0.9523049 0.9896993 0.9968504 1.0282988 1.0560727 1.1146131 1.1314026 1.1898138 1.2052439 1.2334973 1.2467170 1.3521941 1.3689773 1.4227703 1.4539244 1.4876382 1.5054731 1.5244236 1.5274160 1.5641400 1.6169518 1.6629193 1.6875054 1.7457771 1.7571772 1.8016347 1.8257726 1.8331888 1.8451532 1.8984780 1.9419887 1.9816316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 935 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4541.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1513.704 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 556.055 Mflops Seclr4(Backtransform (CPU)) : 0.090 220.985 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.14286 0.46429 0.33333 446 MATRIX SIZE 935 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4830485 -3.4825727 -3.4805794 -3.4801067 -3.4728071 -3.4727050 -2.0986852 -2.0986719 -2.0980892 -2.0980646 -2.0979260 -2.0979193 -2.0978142 -2.0978091 -2.0965013 -2.0964950 -2.0829619 -2.0825042 -1.3084036 -1.3049983 -0.7715372 -0.7713096 -0.7658606 -0.7656844 -0.7553806 -0.7526703 -0.3314260 -0.3205466 0.0259999 0.0336602 0.0472218 0.0497172 0.0795539 0.0893066 0.1252981 0.1297643 0.2269476 0.2297000 0.2398709 0.2447222 0.3066385 0.3147743 0.3512407 0.3540636 0.3580085 0.3612980 0.4832802 0.4843388 0.5265408 0.5337709 0.7508394 0.7655124 0.8090142 0.8159667 0.8286528 0.8360298 0.8880261 0.8998701 0.9418922 0.9431124 0.9847044 0.9881799 1.0257090 1.0509393 1.1183506 1.1355600 1.1906234 1.2078901 1.2488820 1.2602831 1.3717545 1.3783646 1.4311267 1.4448228 1.4795947 1.5020605 1.5054889 1.5189919 1.5540710 1.6120950 1.6615477 1.6848680 1.7419359 1.7507280 1.7851584 1.8095846 1.8521501 1.8703905 1.9155253 1.9517059 1.9841185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 933 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3867.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1592.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 546.913 Mflops Seclr4(Backtransform (CPU)) : 0.050 400.425 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.14286 0.46429 0.41667 447 MATRIX SIZE 933 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4830489 -3.4825728 -3.4805789 -3.4801067 -3.4728069 -3.4727051 -2.0986891 -2.0986654 -2.0980806 -2.0980641 -2.0979256 -2.0979165 -2.0978192 -2.0978050 -2.0964942 -2.0964933 -2.0829615 -2.0825043 -1.3084036 -1.3049980 -0.7715434 -0.7712903 -0.7658448 -0.7656726 -0.7554029 -0.7526899 -0.3313651 -0.3205496 0.0255708 0.0331550 0.0474677 0.0497443 0.0795560 0.0892873 0.1258462 0.1300098 0.2268340 0.2296258 0.2398632 0.2447016 0.3066575 0.3148259 0.3512415 0.3540815 0.3579356 0.3612088 0.4835453 0.4844179 0.5267882 0.5340501 0.7530803 0.7685354 0.8089067 0.8179272 0.8239957 0.8314233 0.8954730 0.9092992 0.9306627 0.9331667 0.9798531 0.9866920 1.0241451 1.0483881 1.1208217 1.1388646 1.1891048 1.2067104 1.2630389 1.2715300 1.3821688 1.3970775 1.4376982 1.4437301 1.4606677 1.4901237 1.5000721 1.5084620 1.5502394 1.6083907 1.6612531 1.6847698 1.7388539 1.7465196 1.7713536 1.7981895 1.8708454 1.8895643 1.9314268 1.9548748 1.9805614 1.9955567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3904.885 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1576.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 918.796 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.502 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.14286 0.46429 0.50000 448 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4830489 -3.4825728 -3.4805791 -3.4801070 -3.4728074 -3.4727059 -2.0986912 -2.0986654 -2.0980879 -2.0980709 -2.0979324 -2.0979184 -2.0978244 -2.0978076 -2.0965056 -2.0965048 -2.0829615 -2.0825044 -1.3084035 -1.3049982 -0.7715455 -0.7712844 -0.7658411 -0.7656686 -0.7554119 -0.7526980 -0.3313426 -0.3205512 0.0254158 0.0329736 0.0475539 0.0497524 0.0795558 0.0892805 0.1260502 0.1300950 0.2267922 0.2295963 0.2398607 0.2446904 0.3066632 0.3148447 0.3512418 0.3540851 0.3579072 0.3611727 0.4836411 0.4844448 0.5268761 0.5341505 0.7540024 0.7697696 0.8088056 0.8199530 0.8208577 0.8295746 0.9002952 0.9190952 0.9219573 0.9251830 0.9784373 0.9865320 1.0236162 1.0476068 1.1217030 1.1401698 1.1882264 1.2059161 1.2682705 1.2762604 1.3824806 1.4194195 1.4307669 1.4413299 1.4542715 1.4865692 1.4943948 1.5051400 1.5495260 1.6069558 1.6613348 1.6852074 1.7373151 1.7449822 1.7665308 1.7942249 1.8800620 1.8940677 1.9450350 1.9569410 1.9651707 1.9916454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4057.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 723.543 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.676 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.50000 0.00000 449 MATRIX SIZE 948 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4828186 -3.4828186 -3.4803370 -3.4803370 -3.4727567 -3.4727567 -2.0987000 -2.0987000 -2.0980919 -2.0980919 -2.0979279 -2.0979279 -2.0978313 -2.0978313 -2.0965263 -2.0965263 -2.0827103 -2.0827103 -1.3067561 -1.3067561 -0.7713580 -0.7713580 -0.7659839 -0.7659839 -0.7539788 -0.7539788 -0.3256836 -0.3256836 0.0317139 0.0317139 0.0478601 0.0478601 0.0845888 0.0845888 0.1249819 0.1249819 0.2291264 0.2291264 0.2429763 0.2429763 0.3105469 0.3105469 0.3523250 0.3523250 0.3590068 0.3590068 0.4831028 0.4831028 0.5285438 0.5285438 0.7504957 0.7504957 0.8092777 0.8092777 0.8444827 0.8444827 0.8821575 0.8821575 0.9549892 0.9549892 1.0117695 1.0117695 1.0655858 1.0655858 1.1070681 1.1070681 1.1731581 1.1731581 1.2268918 1.2268918 1.3392601 1.3392601 1.4578630 1.4578630 1.4930996 1.4930996 1.5446212 1.5446212 1.5992995 1.5992995 1.6855483 1.6855483 1.7681523 1.7681523 1.7833149 1.7833149 1.8490093 1.8490093 1.9062001 1.9062001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1557.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 714.422 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.784 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.50000 0.08333 450 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4828186 -3.4828186 -3.4803365 -3.4803365 -3.4727560 -3.4727560 -2.0986914 -2.0986914 -2.0980896 -2.0980896 -2.0979265 -2.0979265 -2.0978332 -2.0978332 -2.0965098 -2.0965098 -2.0827101 -2.0827101 -1.3067561 -1.3067561 -0.7713549 -0.7713549 -0.7659785 -0.7659785 -0.7539855 -0.7539855 -0.3256719 -0.3256719 0.0315102 0.0315102 0.0479336 0.0479336 0.0845850 0.0845850 0.1251436 0.1251436 0.2290931 0.2290931 0.2429688 0.2429688 0.3105603 0.3105603 0.3523356 0.3523356 0.3589785 0.3589785 0.4831549 0.4831549 0.5286485 0.5286485 0.7510778 0.7510778 0.8096416 0.8096416 0.8434958 0.8434958 0.8826144 0.8826144 0.9549194 0.9549194 1.0095116 1.0095116 1.0599457 1.0599457 1.1108103 1.1108103 1.1779420 1.1779420 1.2275600 1.2275600 1.3417006 1.3417006 1.4577888 1.4577888 1.4928122 1.4928122 1.5429004 1.5429004 1.5952167 1.5952167 1.6831265 1.6831265 1.7659124 1.7659124 1.7904987 1.7904987 1.8485687 1.8485687 1.9039332 1.9039332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1026.170 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.356 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.14286 0.50000 0.16667 451 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4828191 -3.4828191 -3.4803363 -3.4803363 -3.4727563 -3.4727563 -2.0986944 -2.0986944 -2.0980950 -2.0980950 -2.0979312 -2.0979312 -2.0978320 -2.0978320 -2.0965146 -2.0965146 -2.0827103 -2.0827103 -1.3067561 -1.3067561 -0.7713483 -0.7713483 -0.7659667 -0.7659667 -0.7540081 -0.7540081 -0.3256411 -0.3256411 0.0309642 0.0309642 0.0481220 0.0481220 0.0845728 0.0845728 0.1255822 0.1255822 0.2289987 0.2289987 0.2429409 0.2429409 0.3105931 0.3105931 0.3523478 0.3523478 0.3588923 0.3588923 0.4832975 0.4832975 0.5289259 0.5289259 0.7527816 0.7527816 0.8105922 0.8105922 0.8405100 0.8405100 0.8843693 0.8843693 0.9541567 0.9541567 1.0028393 1.0028393 1.0502999 1.0502999 1.1167767 1.1167767 1.1888579 1.1888579 1.2307157 1.2307157 1.3490952 1.3490952 1.4575058 1.4575058 1.4917763 1.4917763 1.5368581 1.5368581 1.5853710 1.5853710 1.6785501 1.6785501 1.7596434 1.7596434 1.8091498 1.8091498 1.8400042 1.8400042 1.9079383 1.9079383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 705.379 Mflops Seclr4(Backtransform (CPU)) : 0.090 220.900 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.14286 0.50000 0.25000 452 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4828190 -3.4828190 -3.4803360 -3.4803360 -3.4727558 -3.4727558 -2.0986887 -2.0986887 -2.0980859 -2.0980859 -2.0979263 -2.0979263 -2.0978233 -2.0978233 -2.0964972 -2.0964972 -2.0827101 -2.0827101 -1.3067561 -1.3067561 -0.7713383 -0.7713383 -0.7659482 -0.7659482 -0.7540364 -0.7540364 -0.3255983 -0.3255983 0.0302445 0.0302445 0.0483600 0.0483600 0.0845573 0.0845573 0.1261792 0.1261792 0.2288692 0.2288692 0.2429101 0.2429101 0.3106402 0.3106402 0.3523652 0.3523652 0.3587795 0.3587795 0.4834978 0.4834978 0.5292948 0.5292948 0.7554662 0.7554662 0.8118154 0.8118154 0.8357619 0.8357619 0.8882479 0.8882479 0.9509691 0.9509691 0.9939591 0.9939591 1.0432775 1.0432775 1.1217114 1.1217114 1.1971739 1.1971739 1.2398773 1.2398773 1.3613854 1.3613854 1.4566940 1.4566940 1.4897138 1.4897138 1.5251567 1.5251567 1.5749064 1.5749064 1.6748698 1.6748698 1.7533079 1.7533079 1.8155350 1.8155350 1.8390756 1.8390756 1.9239612 1.9239612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1607.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 705.399 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.502 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.50000 0.33333 453 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4828189 -3.4828189 -3.4803354 -3.4803354 -3.4727560 -3.4727560 -2.0986810 -2.0986810 -2.0980833 -2.0980833 -2.0979224 -2.0979224 -2.0978134 -2.0978134 -2.0965040 -2.0965040 -2.0827100 -2.0827100 -1.3067562 -1.3067562 -0.7713284 -0.7713284 -0.7659310 -0.7659310 -0.7540656 -0.7540656 -0.3255557 -0.3255557 0.0295491 0.0295491 0.0485772 0.0485772 0.0845424 0.0845424 0.1267711 0.1267711 0.2287349 0.2287349 0.2428817 0.2428817 0.3106892 0.3106892 0.3523810 0.3523810 0.3586659 0.3586659 0.4837054 0.4837054 0.5296496 0.5296496 0.7586700 0.7586700 0.8130128 0.8130128 0.8301217 0.8301217 0.8947073 0.8947073 0.9433492 0.9433492 0.9873177 0.9873177 1.0392055 1.0392055 1.1257435 1.1257435 1.1987253 1.1987253 1.2542649 1.2542649 1.3775502 1.3775502 1.4541885 1.4541885 1.4868290 1.4868290 1.5098598 1.5098598 1.5666970 1.5666970 1.6731203 1.6731203 1.7486343 1.7486343 1.7975273 1.7975273 1.8623509 1.8623509 1.9441097 1.9441097 1.9946429 1.9946429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1566.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 374.612 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.935 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.14286 0.50000 0.41667 454 MATRIX SIZE 934 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4828189 -3.4828189 -3.4803353 -3.4803353 -3.4727561 -3.4727561 -2.0986801 -2.0986801 -2.0980779 -2.0980779 -2.0979222 -2.0979222 -2.0978143 -2.0978143 -2.0964990 -2.0964990 -2.0827098 -2.0827098 -1.3067561 -1.3067561 -0.7713203 -0.7713203 -0.7659176 -0.7659176 -0.7540879 -0.7540879 -0.3255244 -0.3255244 0.0290538 0.0290538 0.0487256 0.0487256 0.0845318 0.0845318 0.1272020 0.1272020 0.2286333 0.2286333 0.2428624 0.2428624 0.3107218 0.3107218 0.3523928 0.3523928 0.3585827 0.3585827 0.4838606 0.4838606 0.5299015 0.5299015 0.7614619 0.7614619 0.8140563 0.8140563 0.8251736 0.8251736 0.9032948 0.9032948 0.9324498 0.9324498 0.9844240 0.9844240 1.0370686 1.0370686 1.1287231 1.1287231 1.1973181 1.1973181 1.2666574 1.2666574 1.3946899 1.3946899 1.4479289 1.4479289 1.4851730 1.4851730 1.4964651 1.4964651 1.5611252 1.5611252 1.6731377 1.6731377 1.7453444 1.7453444 1.7842933 1.7842933 1.8824203 1.8824203 1.9588345 1.9588345 1.9856578 1.9856578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3904.885 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1576.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 700.877 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.14286 0.50000 0.50000 455 MATRIX SIZE 936 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4828190 -3.4828190 -3.4803357 -3.4803357 -3.4727564 -3.4727564 -2.0986789 -2.0986789 -2.0980831 -2.0980831 -2.0979329 -2.0979329 -2.0978129 -2.0978129 -2.0965102 -2.0965102 -2.0827096 -2.0827096 -1.3067561 -1.3067561 -0.7713189 -0.7713189 -0.7659131 -0.7659131 -0.7540964 -0.7540964 -0.3255131 -0.3255131 0.0288748 0.0288748 0.0487774 0.0487774 0.0845276 0.0845276 0.1273580 0.1273580 0.2285952 0.2285952 0.2428547 0.2428547 0.3107319 0.3107319 0.3523960 0.3523960 0.3585532 0.3585532 0.4839163 0.4839163 0.5299882 0.5299882 0.7626049 0.7626049 0.8145861 0.8145861 0.8230475 0.8230475 0.9095845 0.9095845 0.9250369 0.9250369 0.9837410 0.9837410 1.0363890 1.0363890 1.1298652 1.1298652 1.1964337 1.1964337 1.2714541 1.2714541 1.4040539 1.4040539 1.4423241 1.4423241 1.4870782 1.4870782 1.4891167 1.4891167 1.5590451 1.5590451 1.6734936 1.6734936 1.7439061 1.7439061 1.7797429 1.7797429 1.8908575 1.8908575 1.9611574 1.9611574 1.9855380 1.9855380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1562.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 792.402 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.396 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.17857 0.17857 0.00000 456 MATRIX SIZE 945 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4840603 -3.4824345 -3.4806802 -3.4790692 -3.4731271 -3.4723999 -2.0988540 -2.0986906 -2.0980267 -2.0979631 -2.0979014 -2.0978763 -2.0978337 -2.0977816 -2.0965357 -2.0965294 -2.0855019 -2.0822226 -1.3162440 -1.2918070 -0.7734449 -0.7668881 -0.7641095 -0.7625815 -0.7607793 -0.7447477 -0.3805157 -0.3103725 0.0137165 0.0308254 0.0420176 0.0463592 0.0727330 0.1117406 0.1475129 0.1928289 0.1952306 0.2072096 0.2177459 0.2659342 0.2699096 0.3527095 0.3713589 0.3767120 0.3780102 0.3886120 0.4634682 0.5225343 0.5318883 0.5550566 0.7533192 0.7624260 0.7644721 0.8364584 0.8370004 0.8453156 0.8784202 0.9062898 0.9082110 0.9217637 0.9919755 0.9954459 0.9983726 1.0261255 1.1025433 1.1086955 1.1428251 1.1450592 1.2072457 1.2517626 1.2671540 1.2848608 1.4275688 1.4436024 1.4656555 1.4857819 1.5345515 1.5714132 1.5993595 1.6440545 1.7092943 1.7251657 1.7652463 1.7672817 1.7683465 1.7775047 1.8248635 1.8627970 1.9028964 1.9148286 1.9670796 1.9819902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 572.643 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.138 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.17857 0.08333 457 MATRIX SIZE 949 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840609 -3.4824344 -3.4806802 -3.4790696 -3.4731273 -3.4724003 -2.0988540 -2.0986934 -2.0980266 -2.0979623 -2.0978861 -2.0978767 -2.0978473 -2.0977874 -2.0965442 -2.0965263 -2.0855016 -2.0822229 -1.3162440 -1.2918071 -0.7734759 -0.7668489 -0.7641113 -0.7625807 -0.7607977 -0.7447360 -0.3805152 -0.3103691 0.0137131 0.0307493 0.0420284 0.0463493 0.0727808 0.1117221 0.1474250 0.1912736 0.1968773 0.2072927 0.2177036 0.2658194 0.2699102 0.3527374 0.3714784 0.3767096 0.3780018 0.3887400 0.4634803 0.5221834 0.5313892 0.5561369 0.7525633 0.7638835 0.7664011 0.8347495 0.8380968 0.8439961 0.8761504 0.9067817 0.9083106 0.9218393 0.9809876 0.9894451 1.0052029 1.0339070 1.1067908 1.1075927 1.1394298 1.1449325 1.2091333 1.2470085 1.2795763 1.2848421 1.4265562 1.4424892 1.4660205 1.4889382 1.5359214 1.5665901 1.6005091 1.6451281 1.7007724 1.7178367 1.7574165 1.7584471 1.7659401 1.7951048 1.8300266 1.8554238 1.9070666 1.9219724 1.9500103 1.9903216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1593.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 950.100 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.645 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.17857 0.17857 0.16667 458 MATRIX SIZE 957 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840617 -3.4824349 -3.4806801 -3.4790704 -3.4731277 -3.4724016 -2.0988681 -2.0987085 -2.0980196 -2.0979630 -2.0978917 -2.0978860 -2.0978818 -2.0978151 -2.0965671 -2.0965261 -2.0855011 -2.0822242 -1.3162442 -1.2918077 -0.7735599 -0.7667451 -0.7641169 -0.7625788 -0.7608506 -0.7447029 -0.3805134 -0.3103595 0.0137012 0.0305450 0.0420565 0.0463227 0.0729099 0.1116747 0.1471830 0.1891640 0.1992419 0.2075240 0.2175802 0.2655030 0.2699186 0.3528106 0.3718085 0.3766972 0.3779830 0.3890798 0.4635239 0.5212290 0.5302772 0.5588784 0.7504848 0.7680978 0.7720194 0.8322866 0.8390372 0.8401352 0.8693931 0.9085726 0.9090452 0.9213179 0.9619354 0.9833482 1.0136333 1.0429620 1.1045982 1.1196696 1.1315937 1.1444982 1.2137478 1.2443242 1.2846114 1.3025651 1.4249325 1.4414913 1.4660690 1.4953928 1.5404367 1.5534154 1.6037042 1.6471125 1.6755613 1.7168286 1.7406557 1.7431375 1.7544273 1.8131501 1.8364012 1.8539048 1.9124326 1.9376563 1.9383404 1.9761006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4199.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1574.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 576.454 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.527 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.17857 0.25000 459 MATRIX SIZE 959 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840610 -3.4824353 -3.4806805 -3.4790703 -3.4731280 -3.4724028 -2.0988657 -2.0987100 -2.0980212 -2.0979635 -2.0979044 -2.0978919 -2.0978845 -2.0977994 -2.0965929 -2.0965320 -2.0854995 -2.0822257 -1.3162445 -1.2918075 -0.7736710 -0.7666055 -0.7641218 -0.7625722 -0.7609206 -0.7446589 -0.3805107 -0.3103459 0.0136821 0.0302752 0.0420989 0.0462871 0.0730826 0.1116118 0.1468553 0.1873578 0.2014070 0.2078488 0.2174039 0.2650712 0.2699261 0.3529170 0.3722743 0.3766882 0.3779721 0.3895127 0.4635846 0.5199386 0.5291925 0.5622873 0.7475972 0.7746845 0.7807547 0.8300348 0.8340311 0.8392950 0.8600676 0.9089459 0.9121676 0.9185753 0.9448772 0.9786196 1.0219311 1.0466344 1.1004760 1.1230734 1.1379766 1.1438113 1.2200163 1.2458691 1.2838657 1.3273957 1.4257104 1.4438278 1.4643838 1.5001706 1.5356067 1.5486343 1.6081841 1.6444031 1.6536539 1.6994311 1.7306603 1.7334327 1.7402467 1.8125385 1.8315915 1.8756792 1.9032159 1.9424462 1.9567218 1.9617689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 962 allocate HS 7.1 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 962 128 allocate hpanel 0.9 MB dimensions 962 128 allocate spanelus 0.9 MB dimensions 962 128 allocate slen 0.9 MB dimensions 962 128 allocate x2 0.9 MB dimensions 962 128 allocate legendre 12.2 MB dimensions 962 13 128 allocate al,bl (row) 0.3 MB dimensions 962 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 962 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.8 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4945.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1712.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1079.124 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.852 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.17857 0.17857 0.33333 460 MATRIX SIZE 962 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840620 -3.4824352 -3.4806807 -3.4790702 -3.4731274 -3.4724034 -2.0988600 -2.0987256 -2.0980088 -2.0979657 -2.0979119 -2.0979013 -2.0978926 -2.0977968 -2.0965873 -2.0965370 -2.0854979 -2.0822273 -1.3162444 -1.2918076 -0.7737772 -0.7664682 -0.7641287 -0.7625674 -0.7609918 -0.7446137 -0.3805079 -0.3103321 0.0136545 0.0300172 0.0421402 0.0462500 0.0732523 0.1115483 0.1465237 0.1859984 0.2031255 0.2081869 0.2172192 0.2646366 0.2699331 0.3530289 0.3727587 0.3766806 0.3779648 0.3899053 0.4636491 0.5186673 0.5284580 0.5654576 0.7446380 0.7829591 0.7914029 0.8262098 0.8288761 0.8378341 0.8517088 0.9068318 0.9093119 0.9178396 0.9359804 0.9752722 1.0291796 1.0470747 1.0961755 1.1161687 1.1430084 1.1551034 1.2274597 1.2500432 1.2826403 1.3474838 1.4310160 1.4503339 1.4610114 1.4999302 1.5201161 1.5603299 1.6127422 1.6245112 1.6444214 1.6682468 1.7271908 1.7333691 1.7372950 1.8100675 1.8138177 1.8797283 1.9042296 1.9473452 1.9617883 1.9768961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4186.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1570.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 569.073 Mflops Seclr4(Backtransform (CPU)) : 0.070 301.551 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.17857 0.41667 461 MATRIX SIZE 958 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840620 -3.4824353 -3.4806797 -3.4790688 -3.4731271 -3.4724034 -2.0988326 -2.0987246 -2.0979930 -2.0979587 -2.0979161 -2.0978958 -2.0978821 -2.0977873 -2.0965710 -2.0965394 -2.0854967 -2.0822279 -1.3162440 -1.2918070 -0.7738518 -0.7663661 -0.7641283 -0.7625621 -0.7610447 -0.7445789 -0.3805054 -0.3103219 0.0136310 0.0298355 0.0421713 0.0462234 0.0733767 0.1115040 0.1462812 0.1851624 0.2042320 0.2084437 0.2170761 0.2643202 0.2699428 0.3531135 0.3731336 0.3766857 0.3779585 0.3901642 0.4636987 0.5177445 0.5280955 0.5676850 0.7424187 0.7917925 0.8013776 0.8177093 0.8291589 0.8347062 0.8462983 0.8957239 0.9095792 0.9194607 0.9340609 0.9733319 1.0343483 1.0465612 1.0928071 1.1118065 1.1423763 1.1661346 1.2336926 1.2554424 1.2814792 1.3584647 1.4375212 1.4568621 1.4592705 1.4948757 1.5166755 1.5742195 1.6028828 1.6162266 1.6190653 1.6592851 1.7183436 1.7431554 1.7449177 1.7903377 1.8088829 1.8649430 1.9194344 1.9418241 1.9734669 1.9974426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4108.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1597.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1116.895 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.094 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 1.7 K= 0.17857 0.17857 0.50000 462 MATRIX SIZE 952 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4840615 -3.4824347 -3.4806805 -3.4790684 -3.4731269 -3.4724027 -2.0988288 -2.0987297 -2.0979811 -2.0979503 -2.0978928 -2.0978800 -2.0978779 -2.0977816 -2.0965682 -2.0965258 -2.0854962 -2.0822282 -1.3162441 -1.2918069 -0.7738788 -0.7663303 -0.7641279 -0.7625594 -0.7610651 -0.7445652 -0.3805046 -0.3103180 0.0136221 0.0297706 0.0421840 0.0462142 0.0734202 0.1114879 0.1461927 0.1848827 0.2046135 0.2085421 0.2170269 0.2642035 0.2699459 0.3531476 0.3732701 0.3766817 0.3779635 0.3902518 0.4637266 0.5174106 0.5279951 0.5684873 0.7415928 0.7971430 0.8058667 0.8124715 0.8293304 0.8337413 0.8437811 0.8908263 0.9096821 0.9199525 0.9339858 0.9726946 1.0362753 1.0462712 1.0915087 1.1103339 1.1421228 1.1697757 1.2359396 1.2583471 1.2810123 1.3615275 1.4398070 1.4545524 1.4645980 1.4907745 1.5211709 1.5814097 1.5957726 1.6002815 1.6175281 1.6583996 1.7151427 1.7482844 1.7550745 1.7736267 1.8085522 1.8587381 1.9299584 1.9331888 1.9801758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4658.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1582.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 564.688 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.055 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.17857 0.21429 0.00000 463 MATRIX SIZE 943 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840735 -3.4821689 -3.4809504 -3.4790627 -3.4730979 -3.4724262 -2.0988387 -2.0986852 -2.0980383 -2.0979685 -2.0979011 -2.0978792 -2.0978409 -2.0977823 -2.0965271 -2.0965227 -2.0851803 -2.0821548 -1.3157387 -1.2932104 -0.7740384 -0.7677687 -0.7647735 -0.7619127 -0.7608692 -0.7448275 -0.3753638 -0.3094262 0.0131229 0.0335159 0.0466525 0.0477119 0.0674263 0.1118184 0.1436414 0.1920157 0.1993249 0.2005468 0.2194964 0.2639364 0.2730828 0.3496639 0.3649443 0.3735986 0.3760860 0.3863058 0.4649028 0.5106732 0.5293639 0.5505468 0.7466684 0.7645879 0.7760908 0.8268040 0.8438752 0.8627424 0.8860626 0.9024294 0.9117721 0.9290605 0.9885391 0.9958885 1.0072132 1.0291142 1.1067980 1.1125923 1.1426437 1.1580998 1.2021931 1.2460301 1.2644025 1.2885299 1.4312919 1.4486284 1.4605416 1.4983239 1.5436314 1.5828085 1.6027321 1.6565101 1.7103010 1.7222674 1.7544828 1.7579528 1.7635625 1.7650214 1.8257615 1.8727912 1.9016563 1.9228536 1.9729179 1.9973199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1478.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1120.752 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.319 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.17857 0.21429 0.08333 464 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840742 -3.4821690 -3.4809504 -3.4790631 -3.4730982 -3.4724276 -2.0988403 -2.0986878 -2.0980403 -2.0979714 -2.0979062 -2.0978808 -2.0978611 -2.0977976 -2.0965440 -2.0965369 -2.0851802 -2.0821554 -1.3157388 -1.2932107 -0.7740691 -0.7677338 -0.7647736 -0.7619121 -0.7608859 -0.7448211 -0.3753538 -0.3094365 0.0131166 0.0334888 0.0466640 0.0477034 0.0674404 0.1117934 0.1435456 0.1915015 0.1992046 0.2013473 0.2194521 0.2638157 0.2730820 0.3496861 0.3650499 0.3735954 0.3760771 0.3863921 0.4649170 0.5104163 0.5291246 0.5513607 0.7459418 0.7663003 0.7775400 0.8275510 0.8431438 0.8616695 0.8828089 0.9028366 0.9121520 0.9295897 0.9762927 0.9973884 1.0057517 1.0381672 1.1090109 1.1133946 1.1394412 1.1587769 1.2038534 1.2424956 1.2744571 1.2896251 1.4309083 1.4442846 1.4643069 1.4988646 1.5455809 1.5778070 1.6039671 1.6574821 1.7031636 1.7129912 1.7480608 1.7484447 1.7659811 1.7834205 1.8301228 1.8606759 1.9045011 1.9303273 1.9543490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1638.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 575.954 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.653 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.21429 0.16667 465 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840751 -3.4821691 -3.4809511 -3.4790635 -3.4730979 -3.4724280 -2.0988462 -2.0986983 -2.0980393 -2.0979742 -2.0979035 -2.0978921 -2.0978819 -2.0978028 -2.0965507 -2.0965182 -2.0851793 -2.0821562 -1.3157388 -1.2932111 -0.7741508 -0.7676348 -0.7647737 -0.7619089 -0.7609273 -0.7447990 -0.3753251 -0.3094639 0.0130998 0.0334179 0.0466976 0.0476829 0.0674766 0.1117268 0.1432894 0.1903320 0.1992525 0.2029341 0.2193329 0.2634845 0.2730818 0.3497729 0.3653414 0.3735860 0.3760628 0.3866279 0.4649610 0.5097275 0.5285698 0.5535183 0.7439320 0.7711529 0.7820668 0.8292166 0.8414321 0.8584662 0.8743861 0.9033131 0.9139238 0.9304887 0.9571848 0.9879503 1.0144073 1.0475493 1.1078226 1.1228080 1.1353239 1.1593990 1.2079468 1.2406594 1.2831729 1.3029767 1.4301648 1.4382347 1.4688269 1.5003126 1.5503948 1.5651891 1.6075252 1.6578210 1.6807227 1.7088004 1.7330781 1.7413096 1.7575308 1.8061078 1.8346243 1.8484660 1.9058166 1.9400486 1.9458799 1.9937941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5806.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1674.969 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1085.338 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.073 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.17857 0.21429 0.25000 466 MATRIX SIZE 955 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840746 -3.4821691 -3.4809513 -3.4790632 -3.4730988 -3.4724284 -2.0988374 -2.0987010 -2.0980294 -2.0979705 -2.0979028 -2.0979011 -2.0978775 -2.0978052 -2.0965701 -2.0965265 -2.0851778 -2.0821576 -1.3157391 -1.2932108 -0.7742581 -0.7675052 -0.7647701 -0.7619026 -0.7609860 -0.7447696 -0.3752859 -0.3095014 0.0130750 0.0333276 0.0467475 0.0476529 0.0675227 0.1116378 0.1429453 0.1890629 0.1994778 0.2046165 0.2191686 0.2630312 0.2730869 0.3498877 0.3657476 0.3735793 0.3760513 0.3869202 0.4650348 0.5088111 0.5279989 0.5563604 0.7411538 0.7784173 0.7897992 0.8297420 0.8402072 0.8534057 0.8639033 0.9026645 0.9170376 0.9298907 0.9388604 0.9807257 1.0217342 1.0510777 1.1035248 1.1234925 1.1490481 1.1596438 1.2132939 1.2425436 1.2826642 1.3274534 1.4273752 1.4382850 1.4702816 1.5017908 1.5433077 1.5633742 1.6122436 1.6494359 1.6623964 1.6991198 1.7238632 1.7342691 1.7458566 1.8030644 1.8280413 1.8682788 1.8975843 1.9401044 1.9593796 1.9876453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5824.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1713.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 826.215 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.561 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 0.17857 0.21429 0.33333 467 MATRIX SIZE 956 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840748 -3.4821693 -3.4809513 -3.4790628 -3.4730980 -3.4724295 -2.0988356 -2.0987081 -2.0980247 -2.0979704 -2.0979042 -2.0978993 -2.0978879 -2.0977958 -2.0965763 -2.0965261 -2.0851766 -2.0821591 -1.3157392 -1.2932107 -0.7743614 -0.7673786 -0.7647659 -0.7618974 -0.7610445 -0.7447408 -0.3752466 -0.3095389 0.0130447 0.0332466 0.0468010 0.0476170 0.0675655 0.1115486 0.1426034 0.1880113 0.1997504 0.2060421 0.2189998 0.2625751 0.2730934 0.3500004 0.3661670 0.3735721 0.3760503 0.3871882 0.4651046 0.5079147 0.5275922 0.5591348 0.7383944 0.7871103 0.8001488 0.8268555 0.8401510 0.8471719 0.8555504 0.8990115 0.9158720 0.9245972 0.9332935 0.9757713 1.0263085 1.0526103 1.0982770 1.1201293 1.1575495 1.1710960 1.2201828 1.2458603 1.2807484 1.3478044 1.4269919 1.4429299 1.4708152 1.5009349 1.5281046 1.5739736 1.6156353 1.6285095 1.6462917 1.6891039 1.7225689 1.7253747 1.7446499 1.7943451 1.8130356 1.8769021 1.9004237 1.9477775 1.9713690 1.9817630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 959 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 959 128 allocate hpanel 0.9 MB dimensions 959 128 allocate spanelus 0.9 MB dimensions 959 128 allocate slen 0.9 MB dimensions 959 128 allocate x2 0.9 MB dimensions 959 128 allocate legendre 12.2 MB dimensions 959 13 128 allocate al,bl (row) 0.3 MB dimensions 959 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 959 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5879.827 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1729.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 768.605 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.297 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.17857 0.21429 0.41667 468 MATRIX SIZE 959 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840750 -3.4821694 -3.4809515 -3.4790634 -3.4730978 -3.4724299 -2.0988333 -2.0987235 -2.0980203 -2.0979731 -2.0979367 -2.0978985 -2.0978901 -2.0977920 -2.0965657 -2.0965281 -2.0851755 -2.0821600 -1.3157392 -1.2932109 -0.7744347 -0.7672881 -0.7647641 -0.7618943 -0.7610886 -0.7447184 -0.3752175 -0.3095664 0.0130196 0.0331917 0.0468432 0.0475876 0.0675940 0.1114827 0.1423544 0.1873329 0.1999627 0.2069834 0.2188750 0.2622422 0.2730925 0.3500842 0.3664811 0.3735614 0.3760442 0.3873611 0.4651565 0.5072656 0.5273830 0.5611450 0.7363953 0.7957931 0.8111077 0.8215456 0.8384927 0.8407209 0.8532414 0.8901174 0.9102677 0.9272796 0.9321330 0.9728578 1.0280150 1.0544366 1.0938995 1.1181401 1.1571859 1.1847476 1.2288013 1.2482464 1.2788762 1.3568246 1.4330103 1.4455519 1.4744906 1.4972216 1.5209614 1.5859838 1.5994657 1.6189954 1.6314247 1.6855464 1.7141252 1.7325571 1.7489227 1.7860268 1.7969255 1.8647787 1.9197198 1.9512599 1.9746932 1.9925678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 958 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 958 128 allocate hpanel 0.9 MB dimensions 958 128 allocate spanelus 0.9 MB dimensions 958 128 allocate slen 0.9 MB dimensions 958 128 allocate x2 0.9 MB dimensions 958 128 allocate legendre 12.2 MB dimensions 958 13 128 allocate al,bl (row) 0.3 MB dimensions 958 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 958 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4884.544 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1628.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 610.568 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.896 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.6 K= 0.17857 0.21429 0.50000 469 MATRIX SIZE 958 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840748 -3.4821691 -3.4809513 -3.4790637 -3.4730982 -3.4724292 -2.0988375 -2.0987300 -2.0980060 -2.0979700 -2.0979393 -2.0978893 -2.0978808 -2.0977958 -2.0965679 -2.0965216 -2.0851751 -2.0821605 -1.3157391 -1.2932111 -0.7744617 -0.7672546 -0.7647630 -0.7618929 -0.7611056 -0.7447094 -0.3752071 -0.3095763 0.0130104 0.0331723 0.0468597 0.0475765 0.0676038 0.1114584 0.1422637 0.1871001 0.2000426 0.2073127 0.2188330 0.2621183 0.2730965 0.3501154 0.3665950 0.3735568 0.3760412 0.3874183 0.4651812 0.5070320 0.5273229 0.5618818 0.7356726 0.8005427 0.8161486 0.8189037 0.8364513 0.8374975 0.8538855 0.8847455 0.9089991 0.9298495 0.9305881 0.9718939 1.0282933 1.0554301 1.0921581 1.1175116 1.1569505 1.1891423 1.2336070 1.2488286 1.2780452 1.3581894 1.4377917 1.4450675 1.4774845 1.4947315 1.5216534 1.5844926 1.5941425 1.6153732 1.6269882 1.6848578 1.7105358 1.7399375 1.7510776 1.7767691 1.7934623 1.8594679 1.9286726 1.9484694 1.9779134 1.9995829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4057.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 582.545 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.702 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.25000 0.00000 470 MATRIX SIZE 948 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840565 -3.4818960 -3.4812292 -3.4790881 -3.4730647 -3.4724574 -2.0988216 -2.0986893 -2.0980488 -2.0979931 -2.0979133 -2.0978867 -2.0978697 -2.0977879 -2.0965254 -2.0965185 -2.0848303 -2.0820958 -1.3151191 -1.2947789 -0.7743993 -0.7688067 -0.7651520 -0.7617648 -0.7606004 -0.7452096 -0.3695145 -0.3087021 0.0129706 0.0361628 0.0489333 0.0517203 0.0622493 0.1111903 0.1387969 0.1808002 0.2044805 0.2048341 0.2210844 0.2614467 0.2769471 0.3447206 0.3598441 0.3700246 0.3748553 0.3832900 0.4670313 0.4993092 0.5260283 0.5471447 0.7407529 0.7649473 0.7891959 0.8168174 0.8496265 0.8770825 0.8923132 0.8939194 0.9190856 0.9377669 0.9830448 0.9893639 1.0281683 1.0375906 1.1102725 1.1134319 1.1436000 1.1643126 1.2094677 1.2441499 1.2611366 1.2962324 1.4090495 1.4494225 1.4658477 1.5011183 1.5660996 1.5993256 1.6141081 1.6713146 1.7029956 1.7098106 1.7405667 1.7516579 1.7584563 1.7587217 1.8303885 1.8846915 1.9135085 1.9293271 1.9644214 1.9866305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1065.010 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.307 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.17857 0.25000 0.08333 471 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840560 -3.4818960 -3.4812298 -3.4790876 -3.4730649 -3.4724581 -2.0988142 -2.0986875 -2.0980456 -2.0979869 -2.0979134 -2.0978903 -2.0978653 -2.0977950 -2.0965386 -2.0965319 -2.0848295 -2.0820962 -1.3151192 -1.2947784 -0.7744287 -0.7687741 -0.7651480 -0.7617663 -0.7606078 -0.7452068 -0.3694949 -0.3087240 0.0129570 0.0361847 0.0489284 0.0517355 0.0622187 0.1111639 0.1387469 0.1806714 0.2036022 0.2059622 0.2210469 0.2613313 0.2769465 0.3447550 0.3599176 0.3700246 0.3748476 0.3833436 0.4670512 0.4991776 0.5259676 0.5477146 0.7400874 0.7664175 0.7906630 0.8178273 0.8492786 0.8755715 0.8880203 0.8957198 0.9188701 0.9389045 0.9702072 0.9981970 1.0160469 1.0494447 1.1091034 1.1163256 1.1423599 1.1667596 1.2099317 1.2418759 1.2693062 1.2972638 1.4100532 1.4465024 1.4675111 1.5005827 1.5671792 1.5952334 1.6146161 1.6699018 1.6991376 1.7033641 1.7357582 1.7403428 1.7620154 1.7790204 1.8312993 1.8726795 1.9113381 1.9377416 1.9487875 1.9850135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4044.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1602.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 552.376 Mflops Seclr4(Backtransform (CPU)) : 0.030 687.554 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.25000 0.16667 472 MATRIX SIZE 947 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840559 -3.4818961 -3.4812300 -3.4790878 -3.4730644 -3.4724580 -2.0988228 -2.0986922 -2.0980363 -2.0979844 -2.0979035 -2.0978899 -2.0978551 -2.0977973 -2.0965424 -2.0965051 -2.0848286 -2.0820969 -1.3151192 -1.2947788 -0.7745060 -0.7686876 -0.7651375 -0.7617740 -0.7606291 -0.7451931 -0.3694402 -0.3087834 0.0129183 0.0362489 0.0489142 0.0517753 0.0621342 0.1110897 0.1386096 0.1803239 0.2028710 0.2073740 0.2209421 0.2610139 0.2769475 0.3448719 0.3601372 0.3700148 0.3748259 0.3834831 0.4671077 0.4988218 0.5258138 0.5492841 0.7383500 0.7706307 0.7952409 0.8200903 0.8485968 0.8713639 0.8792291 0.8977914 0.9185124 0.9414352 0.9528183 0.9973053 1.0109523 1.0587006 1.1071813 1.1220066 1.1456432 1.1709080 1.2115912 1.2411452 1.2794993 1.3062757 1.4127450 1.4398959 1.4706115 1.4996478 1.5674374 1.5853144 1.6181298 1.6614743 1.6841601 1.7012893 1.7265791 1.7331587 1.7627191 1.8013441 1.8376623 1.8494386 1.9015911 1.9392007 1.9537509 1.9753883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4793.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1568.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 575.201 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.611 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.25000 0.25000 473 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840561 -3.4818961 -3.4812301 -3.4790882 -3.4730647 -3.4724589 -2.0988226 -2.0986954 -2.0980402 -2.0979895 -2.0979172 -2.0978987 -2.0978686 -2.0978026 -2.0965594 -2.0965178 -2.0848275 -2.0820983 -1.3151196 -1.2947787 -0.7746073 -0.7685767 -0.7651230 -0.7617874 -0.7606587 -0.7451784 -0.3693658 -0.3088646 0.0128627 0.0363432 0.0488938 0.0518299 0.0620118 0.1109882 0.1384256 0.1798575 0.2024202 0.2087393 0.2208027 0.2605780 0.2769448 0.3450230 0.3604357 0.3700069 0.3747995 0.3836500 0.4671838 0.4983495 0.5256266 0.5514534 0.7361145 0.7770933 0.8029829 0.8216490 0.8483673 0.8641880 0.8700382 0.8979386 0.9189365 0.9355335 0.9441930 0.9869794 1.0141528 1.0625044 1.1019590 1.1264484 1.1599169 1.1756505 1.2145903 1.2433707 1.2800346 1.3275351 1.4143916 1.4352819 1.4725780 1.4995733 1.5558772 1.5848685 1.6213413 1.6449154 1.6689845 1.7003960 1.7188629 1.7318571 1.7543490 1.8070712 1.8244147 1.8612603 1.8920075 1.9317809 1.9634359 1.9844713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1560.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 571.061 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.561 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.25000 0.33333 474 MATRIX SIZE 956 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840566 -3.4818962 -3.4812303 -3.4790883 -3.4730642 -3.4724602 -2.0988222 -2.0986986 -2.0980437 -2.0979917 -2.0979288 -2.0979030 -2.0978821 -2.0978029 -2.0965715 -2.0965190 -2.0848264 -2.0820998 -1.3151197 -1.2947787 -0.7747052 -0.7684691 -0.7651078 -0.7618026 -0.7606870 -0.7451635 -0.3692909 -0.3089460 0.0128052 0.0364462 0.0488718 0.0518839 0.0618814 0.1108865 0.1382478 0.1794004 0.2021870 0.2098743 0.2206652 0.2601415 0.2769402 0.3451731 0.3607471 0.3699979 0.3747789 0.3837971 0.4672614 0.4978880 0.5254675 0.5536603 0.7340603 0.7850794 0.8126090 0.8214130 0.8476713 0.8568973 0.8630974 0.8931676 0.9197275 0.9231678 0.9461590 0.9788552 1.0147867 1.0658997 1.0952399 1.1284668 1.1689855 1.1895607 1.2195746 1.2464903 1.2772709 1.3472974 1.4135327 1.4374337 1.4746065 1.4998077 1.5403611 1.5910364 1.6113043 1.6326295 1.6556195 1.6977254 1.7180017 1.7310093 1.7483240 1.7936524 1.8125797 1.8774064 1.8908841 1.9282922 1.9749639 1.9999642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3629.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1555.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 563.744 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.540 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.25000 0.41667 475 MATRIX SIZE 955 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840567 -3.4818960 -3.4812302 -3.4790884 -3.4730641 -3.4724601 -2.0988209 -2.0987036 -2.0980285 -2.0979911 -2.0979409 -2.0978970 -2.0978834 -2.0977940 -2.0965596 -2.0965160 -2.0848254 -2.0821006 -1.3151197 -1.2947789 -0.7747741 -0.7683926 -0.7650952 -0.7618133 -0.7607070 -0.7451507 -0.3692359 -0.3090055 0.0127620 0.0365270 0.0488563 0.0519230 0.0617814 0.1108125 0.1381233 0.1790712 0.2020899 0.2106263 0.2205696 0.2598196 0.2769401 0.3452863 0.3609758 0.3699919 0.3747659 0.3838918 0.4673239 0.4975588 0.5253672 0.5553062 0.7326834 0.7932946 0.8142735 0.8277258 0.8433767 0.8541402 0.8590348 0.8839892 0.9139586 0.9244124 0.9470709 0.9739239 1.0138508 1.0702410 1.0889394 1.1294660 1.1703068 1.2031417 1.2294118 1.2479105 1.2743199 1.3541424 1.4196525 1.4386359 1.4810986 1.4986136 1.5303604 1.5834452 1.6035688 1.6272718 1.6467609 1.6934396 1.7247095 1.7307554 1.7458727 1.7801895 1.8032693 1.8686484 1.9081940 1.9314088 1.9841844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1550.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 654.049 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.051 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.17857 0.25000 0.50000 476 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840564 -3.4818957 -3.4812302 -3.4790882 -3.4730646 -3.4724598 -2.0988190 -2.0986936 -2.0980280 -2.0979905 -2.0979454 -2.0978971 -2.0978759 -2.0977941 -2.0965615 -2.0965170 -2.0848249 -2.0821009 -1.3151197 -1.2947789 -0.7747990 -0.7683643 -0.7650900 -0.7618184 -0.7607142 -0.7451458 -0.3692157 -0.3090273 0.0127461 0.0365575 0.0488511 0.0519375 0.0617438 0.1107857 0.1380784 0.1789522 0.2020666 0.2108883 0.2205372 0.2597014 0.2769399 0.3453274 0.3610582 0.3699929 0.3747624 0.3839219 0.4673500 0.4974395 0.5253355 0.5559158 0.7322058 0.7979333 0.8114332 0.8346099 0.8419195 0.8490586 0.8601547 0.8786580 0.9119664 0.9256397 0.9472191 0.9722981 1.0132812 1.0729245 1.0856832 1.1297852 1.1704493 1.2067546 1.2375920 1.2467842 1.2727686 1.3536609 1.4269501 1.4360277 1.4866406 1.4974230 1.5276948 1.5712579 1.6085375 1.6226933 1.6441554 1.6910515 1.7305881 1.7311943 1.7446987 1.7726455 1.8006220 1.8637732 1.9164787 1.9320751 1.9873255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1562.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 557.035 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.217 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.28571 0.00000 477 MATRIX SIZE 945 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840066 -3.4816179 -3.4815144 -3.4791437 -3.4730276 -3.4724912 -2.0987921 -2.0986879 -2.0980579 -2.0979884 -2.0979259 -2.0978850 -2.0978668 -2.0977830 -2.0965249 -2.0965060 -2.0844626 -2.0820535 -1.3143768 -1.2964718 -0.7745098 -0.7697597 -0.7654384 -0.7622518 -0.7598331 -0.7458808 -0.3631012 -0.3083795 0.0132959 0.0386663 0.0496713 0.0571450 0.0574405 0.1099259 0.1335426 0.1685837 0.2100382 0.2112228 0.2226567 0.2586535 0.2813856 0.3385944 0.3561198 0.3661438 0.3738099 0.3795864 0.4692876 0.4897059 0.5222467 0.5436959 0.7370269 0.7660117 0.8002525 0.8082180 0.8525021 0.8858065 0.8892736 0.8950556 0.9291185 0.9425939 0.9782010 0.9864951 1.0444995 1.0543538 1.1121982 1.1133892 1.1447439 1.1649651 1.2265275 1.2458307 1.2586326 1.3096401 1.3833590 1.4371041 1.4768485 1.4970795 1.5952952 1.6101210 1.6355699 1.6707162 1.6923965 1.6956345 1.7355050 1.7533678 1.7562372 1.7580445 1.8388273 1.8919483 1.9123184 1.9260890 1.9561611 1.9572327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 672.451 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.639 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.28571 0.08333 478 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840066 -3.4816187 -3.4815137 -3.4791438 -3.4730276 -3.4724929 -2.0987939 -2.0986878 -2.0980667 -2.0980009 -2.0979290 -2.0979012 -2.0978637 -2.0977959 -2.0965362 -2.0965309 -2.0844625 -2.0820541 -1.3143769 -1.2964720 -0.7745372 -0.7697342 -0.7654336 -0.7622569 -0.7598383 -0.7458816 -0.3630736 -0.3084097 0.0132657 0.0387293 0.0496747 0.0571556 0.0573593 0.1098989 0.1335620 0.1684934 0.2096458 0.2117609 0.2226222 0.2585488 0.2813847 0.3386372 0.3561713 0.3661399 0.3737919 0.3796071 0.4693053 0.4896643 0.5222578 0.5441076 0.7364996 0.7672028 0.8017276 0.8093978 0.8524613 0.8814827 0.8913622 0.8937208 0.9272653 0.9446986 0.9675221 0.9937691 1.0311298 1.0654187 1.1076725 1.1183798 1.1462642 1.1684767 1.2260050 1.2448354 1.2656771 1.3089775 1.3864615 1.4358857 1.4760133 1.4964713 1.5927389 1.6085283 1.6353609 1.6651605 1.6898801 1.6969894 1.7306193 1.7385047 1.7639625 1.7777880 1.8364303 1.8820645 1.9085453 1.9309594 1.9391561 1.9624523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4057.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 576.630 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.702 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.28571 0.16667 479 MATRIX SIZE 948 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840061 -3.4816190 -3.4815135 -3.4791434 -3.4730271 -3.4724925 -2.0987955 -2.0986860 -2.0980670 -2.0979981 -2.0979235 -2.0979020 -2.0978602 -2.0977997 -2.0965356 -2.0965145 -2.0844617 -2.0820547 -1.3143769 -1.2964717 -0.7746081 -0.7696587 -0.7654183 -0.7622635 -0.7598520 -0.7458773 -0.3629963 -0.3084913 0.0131838 0.0389071 0.0496888 0.0571092 0.0572098 0.1098270 0.1336214 0.1682478 0.2091095 0.2127003 0.2225461 0.2582628 0.2813823 0.3387703 0.3563206 0.3661384 0.3737536 0.3796735 0.4693609 0.4895727 0.5222827 0.5452453 0.7352035 0.7706825 0.8062832 0.8120924 0.8525453 0.8746269 0.8842348 0.8985660 0.9222775 0.9492437 0.9530075 0.9987167 1.0153292 1.0722604 1.1073247 1.1215270 1.1546359 1.1764316 1.2252648 1.2454953 1.2772587 1.3116202 1.3940207 1.4317648 1.4746284 1.4953151 1.5829563 1.6052884 1.6379197 1.6497727 1.6826025 1.7003958 1.7219817 1.7326482 1.7683735 1.8006586 1.8371608 1.8611163 1.8939897 1.9190415 1.9510767 1.9651680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3561.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 658.705 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.390 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.17857 0.28571 0.25000 480 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840061 -3.4816189 -3.4815138 -3.4791438 -3.4730265 -3.4724932 -2.0988061 -2.0986862 -2.0980626 -2.0980094 -2.0979272 -2.0979048 -2.0978653 -2.0977963 -2.0965463 -2.0965159 -2.0844606 -2.0820559 -1.3143769 -1.2964721 -0.7747018 -0.7695626 -0.7653964 -0.7622760 -0.7598724 -0.7458731 -0.3628910 -0.3086033 0.0130722 0.0391626 0.0497061 0.0567840 0.0572511 0.1097273 0.1337105 0.1679072 0.2087055 0.2136432 0.2224513 0.2578716 0.2813747 0.3389509 0.3565251 0.3661294 0.3737114 0.3797428 0.4694345 0.4894515 0.5222997 0.5468400 0.7337217 0.7761748 0.8121436 0.8161333 0.8531284 0.8652440 0.8771904 0.9027534 0.9145421 0.9400986 0.9543089 0.9953034 1.0051621 1.0735876 1.1051425 1.1271680 1.1668100 1.1890580 1.2254778 1.2483686 1.2799572 1.3266906 1.4003652 1.4272195 1.4741997 1.4950977 1.5662968 1.6063080 1.6225922 1.6462223 1.6733017 1.7010754 1.7159460 1.7326658 1.7629573 1.8120485 1.8363190 1.8542711 1.8820854 1.9095114 1.9657868 1.9693313 1.9990593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 955 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 955 128 allocate hpanel 0.9 MB dimensions 955 128 allocate spanelus 0.9 MB dimensions 955 128 allocate slen 0.9 MB dimensions 955 128 allocate x2 0.9 MB dimensions 955 128 allocate legendre 12.1 MB dimensions 955 13 128 allocate al,bl (row) 0.3 MB dimensions 955 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 955 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3629.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1528.042 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 569.271 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.696 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.28571 0.33333 481 MATRIX SIZE 955 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840064 -3.4816189 -3.4815141 -3.4791443 -3.4730273 -3.4724940 -2.0988084 -2.0986909 -2.0980683 -2.0980131 -2.0979374 -2.0979139 -2.0978722 -2.0978065 -2.0965688 -2.0965195 -2.0844596 -2.0820575 -1.3143774 -1.2964722 -0.7747924 -0.7694719 -0.7653735 -0.7622919 -0.7598912 -0.7458699 -0.3627849 -0.3087157 0.0129607 0.0394334 0.0497203 0.0564323 0.0573010 0.1096272 0.1338123 0.1675607 0.2084458 0.2144278 0.2223699 0.2574747 0.2813671 0.3391277 0.3567293 0.3661219 0.3736667 0.3797943 0.4695096 0.4893361 0.5222946 0.5484800 0.7325955 0.7831535 0.8123894 0.8261255 0.8535611 0.8556497 0.8728859 0.8971772 0.9123892 0.9304883 0.9589062 0.9856762 1.0011060 1.0752533 1.1005639 1.1323816 1.1743139 1.2075677 1.2283177 1.2522154 1.2765365 1.3448219 1.3992539 1.4301172 1.4758945 1.4964425 1.5496348 1.5952637 1.6117329 1.6456122 1.6640406 1.6959078 1.7162892 1.7353452 1.7574052 1.8045297 1.8236190 1.8709650 1.8810118 1.9002267 1.9782649 1.9788465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1537.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 859.282 Mflops Seclr4(Backtransform (CPU)) : 0.090 234.050 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.17857 0.28571 0.41667 482 MATRIX SIZE 957 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840072 -3.4816191 -3.4815140 -3.4791443 -3.4730272 -3.4724941 -2.0988077 -2.0987044 -2.0980694 -2.0980200 -2.0979454 -2.0979186 -2.0978688 -2.0978031 -2.0965599 -2.0965164 -2.0844588 -2.0820586 -1.3143774 -1.2964724 -0.7748563 -0.7694068 -0.7653567 -0.7623016 -0.7599054 -0.7458661 -0.3627068 -0.3087983 0.0128790 0.0396437 0.0497301 0.0561614 0.0573375 0.1095540 0.1338943 0.1673022 0.2083059 0.2149457 0.2223217 0.2571809 0.2813623 0.3392594 0.3568828 0.3661172 0.3736407 0.3798229 0.4695676 0.4892541 0.5222780 0.5497104 0.7320049 0.7905267 0.8091742 0.8376538 0.8479016 0.8549428 0.8711092 0.8836824 0.9161887 0.9239743 0.9625516 0.9779396 0.9982125 1.0779361 1.0961597 1.1353406 1.1774674 1.2185512 1.2393878 1.2556407 1.2726452 1.3490411 1.4032911 1.4343520 1.4818064 1.4980011 1.5376923 1.5700477 1.6186491 1.6395774 1.6572474 1.6878959 1.7203653 1.7398919 1.7582569 1.7912862 1.8141831 1.8721515 1.8889683 1.8990909 1.9871424 1.9972607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3640.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1588.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 568.275 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.019 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.28571 0.50000 483 MATRIX SIZE 956 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840072 -3.4816190 -3.4815136 -3.4791444 -3.4730268 -3.4724941 -2.0988102 -2.0987025 -2.0980565 -2.0980174 -2.0979501 -2.0979125 -2.0978672 -2.0977985 -2.0965594 -2.0965284 -2.0844584 -2.0820587 -1.3143774 -1.2964724 -0.7748789 -0.7693827 -0.7653503 -0.7623054 -0.7599106 -0.7458642 -0.3626781 -0.3088283 0.0128499 0.0397235 0.0497339 0.0560594 0.0573510 0.1095271 0.1339271 0.1672068 0.2082616 0.2151245 0.2223059 0.2570744 0.2813617 0.3393099 0.3569445 0.3661162 0.3736317 0.3798319 0.4695899 0.4892253 0.5222704 0.5501664 0.7318416 0.7948255 0.8062638 0.8412520 0.8504464 0.8532401 0.8706664 0.8759806 0.9197521 0.9198100 0.9642444 0.9747350 0.9970768 1.0794828 1.0940982 1.1362802 1.1783322 1.2204160 1.2474839 1.2575870 1.2704753 1.3460445 1.4090042 1.4347468 1.4870161 1.4984377 1.5333221 1.5579330 1.6238148 1.6343870 1.6548621 1.6840527 1.7224010 1.7414306 1.7642192 1.7814552 1.8108349 1.8689491 1.8955945 1.8984381 1.9908785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1534.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 945.556 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.217 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.17857 0.32143 0.00000 484 MATRIX SIZE 945 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839256 -3.4817984 -3.4813407 -3.4792296 -3.4729873 -3.4725297 -2.0987676 -2.0986709 -2.0980733 -2.0980200 -2.0979332 -2.0979061 -2.0978575 -2.0977980 -2.0965361 -2.0965116 -2.0840910 -2.0820369 -1.3135041 -1.2982504 -0.7743772 -0.7705168 -0.7657259 -0.7629907 -0.7589243 -0.7468091 -0.3562851 -0.3086438 0.0141262 0.0409877 0.0486529 0.0541554 0.0628006 0.1080522 0.1284538 0.1569517 0.2159043 0.2177871 0.2245313 0.2557627 0.2862013 0.3321758 0.3533750 0.3622022 0.3724820 0.3753244 0.4711778 0.4821808 0.5185949 0.5398896 0.7356889 0.7672045 0.8019260 0.8083882 0.8524931 0.8883825 0.8897781 0.8941366 0.9414505 0.9430434 0.9765461 0.9886446 1.0482350 1.0797015 1.1100663 1.1174060 1.1462183 1.1639346 1.2470237 1.2480230 1.2585765 1.3308978 1.3594900 1.4239661 1.4813875 1.4929162 1.6121854 1.6194157 1.6529084 1.6591204 1.6818895 1.6902206 1.7428910 1.7488796 1.7653143 1.7687723 1.8390997 1.8806222 1.8849686 1.9145692 1.9488340 1.9677077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 580.288 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.705 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.32143 0.08333 485 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839260 -3.4817986 -3.4813409 -3.4792298 -3.4729872 -3.4725305 -2.0987795 -2.0986783 -2.0980845 -2.0980221 -2.0979416 -2.0979126 -2.0978628 -2.0977958 -2.0965382 -2.0965272 -2.0840908 -2.0820373 -1.3135041 -1.2982504 -0.7744016 -0.7704937 -0.7657208 -0.7629925 -0.7589307 -0.7468111 -0.3562511 -0.3086774 0.0140708 0.0410713 0.0486423 0.0540501 0.0628128 0.1080294 0.1285526 0.1568878 0.2157845 0.2179632 0.2245212 0.2556728 0.2861973 0.3322197 0.3534085 0.3621971 0.3724629 0.3753292 0.4711819 0.4822051 0.5186177 0.5401894 0.7353694 0.7681539 0.8031265 0.8097851 0.8525054 0.8842702 0.8911603 0.8935939 0.9363645 0.9482563 0.9697086 0.9920972 1.0393418 1.0837295 1.1059278 1.1228108 1.1497563 1.1678077 1.2444132 1.2490998 1.2652468 1.3263517 1.3666221 1.4233544 1.4795586 1.4925344 1.6033014 1.6204356 1.6481738 1.6609639 1.6848801 1.6891110 1.7301745 1.7480692 1.7743886 1.7783983 1.8389114 1.8674908 1.8869991 1.9181016 1.9333502 1.9702820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4793.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1568.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 1000.349 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.450 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.17857 0.32143 0.16667 486 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839258 -3.4817991 -3.4813412 -3.4792299 -3.4729870 -3.4725303 -2.0987853 -2.0986818 -2.0980925 -2.0980252 -2.0979460 -2.0979188 -2.0978600 -2.0977978 -2.0965367 -2.0965155 -2.0840903 -2.0820381 -1.3135044 -1.2982504 -0.7744660 -0.7704320 -0.7657033 -0.7629951 -0.7589440 -0.7468138 -0.3561575 -0.3087685 0.0139234 0.0413119 0.0486059 0.0537598 0.0628462 0.1079678 0.1288336 0.1567074 0.2155342 0.2183691 0.2245055 0.2554274 0.2861918 0.3323496 0.3535089 0.3621908 0.3724143 0.3753412 0.4712089 0.4822767 0.5186784 0.5410220 0.7346758 0.7710048 0.8058460 0.8140967 0.8525793 0.8775794 0.8856816 0.8974474 0.9295305 0.9543897 0.9586760 0.9941571 1.0230823 1.0820057 1.1110012 1.1255808 1.1592008 1.1795855 1.2418078 1.2505269 1.2793018 1.3211099 1.3802871 1.4207251 1.4759152 1.4915720 1.5862274 1.6190036 1.6334721 1.6652933 1.6859877 1.6913704 1.7181738 1.7433311 1.7775500 1.7998643 1.8404770 1.8541536 1.8768557 1.9090201 1.9297777 1.9721514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3572.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 577.357 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.639 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.32143 0.25000 487 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839258 -3.4817987 -3.4813411 -3.4792300 -3.4729861 -3.4725305 -2.0987867 -2.0986868 -2.0980856 -2.0980224 -2.0979443 -2.0979171 -2.0978627 -2.0977949 -2.0965290 -2.0965129 -2.0840893 -2.0820392 -1.3135042 -1.2982503 -0.7745498 -0.7703494 -0.7656774 -0.7629972 -0.7589616 -0.7468187 -0.3560290 -0.3088937 0.0137261 0.0416722 0.0485252 0.0533580 0.0628929 0.1078831 0.1292360 0.1564450 0.2152842 0.2188109 0.2245089 0.2550928 0.2861869 0.3325298 0.3536508 0.3621851 0.3723583 0.3753472 0.4712516 0.4823769 0.5187509 0.5421709 0.7341286 0.7756317 0.8078876 0.8214964 0.8526323 0.8677734 0.8816806 0.9011314 0.9207317 0.9472520 0.9614628 0.9921779 1.0070766 1.0775827 1.1180743 1.1271115 1.1674767 1.2001297 1.2403420 1.2525258 1.2894539 1.3265529 1.3910924 1.4169927 1.4746692 1.4907565 1.5670517 1.6053104 1.6245395 1.6659709 1.6812599 1.6961392 1.7120214 1.7399518 1.7724607 1.8111591 1.8432729 1.8510116 1.8703604 1.8926179 1.9432808 1.9680853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4108.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1597.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 1009.124 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.450 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.17857 0.32143 0.33333 488 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839256 -3.4817984 -3.4813411 -3.4792299 -3.4729864 -3.4725317 -2.0987866 -2.0986836 -2.0980848 -2.0980285 -2.0979391 -2.0979198 -2.0978653 -2.0978090 -2.0965508 -2.0965115 -2.0840885 -2.0820404 -1.3135047 -1.2982502 -0.7746302 -0.7702718 -0.7656515 -0.7630028 -0.7589792 -0.7468254 -0.3558997 -0.3090195 0.0135326 0.0420782 0.0483936 0.0529523 0.0629394 0.1077974 0.1296613 0.1561623 0.2150906 0.2191688 0.2245434 0.2547537 0.2861792 0.3327042 0.3537850 0.3621827 0.3723025 0.3753421 0.4712997 0.4824806 0.5188068 0.5433269 0.7340589 0.7816227 0.8075909 0.8310573 0.8518768 0.8584116 0.8802901 0.9019627 0.9123896 0.9380874 0.9676735 0.9873446 0.9943396 1.0754450 1.1188646 1.1313823 1.1730388 1.2229496 1.2413101 1.2559074 1.2899294 1.3418801 1.3886704 1.4218763 1.4779673 1.4911861 1.5487328 1.5803299 1.6264174 1.6606063 1.6745188 1.6938241 1.7128449 1.7367660 1.7711204 1.8067226 1.8403935 1.8550512 1.8745801 1.8845109 1.9559186 1.9703819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4748.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 575.536 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.138 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.32143 0.41667 489 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839254 -3.4817979 -3.4813410 -3.4792299 -3.4729861 -3.4725316 -2.0987779 -2.0986812 -2.0980835 -2.0980287 -2.0979401 -2.0979235 -2.0978536 -2.0977996 -2.0965472 -2.0965102 -2.0840876 -2.0820410 -1.3135047 -1.2982501 -0.7746871 -0.7702170 -0.7656306 -0.7630058 -0.7589912 -0.7468277 -0.3558042 -0.3091119 0.0133932 0.0424157 0.0482510 0.0526579 0.0629736 0.1077353 0.1299887 0.1559420 0.2149720 0.2193907 0.2245928 0.2545040 0.2861752 0.3328377 0.3538917 0.3621814 0.3722707 0.3753278 0.4713419 0.4825593 0.5188380 0.5441794 0.7343371 0.7879820 0.8048960 0.8392853 0.8490888 0.8553257 0.8808265 0.8937658 0.9120763 0.9316026 0.9732265 0.9812855 0.9866429 1.0750044 1.1177367 1.1345725 1.1765207 1.2336085 1.2462092 1.2671448 1.2878455 1.3439770 1.3892308 1.4304385 1.4822105 1.4945734 1.5347476 1.5570560 1.6302961 1.6534850 1.6677814 1.6870432 1.7136793 1.7379097 1.7780045 1.7983145 1.8328107 1.8570234 1.8763748 1.8830759 1.9712322 1.9877318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1550.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1092.139 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.602 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.17857 0.32143 0.50000 490 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839265 -3.4817980 -3.4813414 -3.4792305 -3.4729862 -3.4725320 -2.0987857 -2.0986859 -2.0980780 -2.0980408 -2.0979472 -2.0979204 -2.0978654 -2.0978107 -2.0965514 -2.0965172 -2.0840875 -2.0820414 -1.3135047 -1.2982509 -0.7747081 -0.7701970 -0.7656246 -0.7630084 -0.7589988 -0.7468288 -0.3557694 -0.3091458 0.0133417 0.0425499 0.0481854 0.0525507 0.0629850 0.1077114 0.1301106 0.1558577 0.2149282 0.2194617 0.2246129 0.2544099 0.2861704 0.3328858 0.3539308 0.3621773 0.3722571 0.3753187 0.4713510 0.4825847 0.5188421 0.5444907 0.7345137 0.7916005 0.8025120 0.8407711 0.8493777 0.8558648 0.8815874 0.8879548 0.9131117 0.9291282 0.9764946 0.9783466 0.9832583 1.0750239 1.1171903 1.1355747 1.1777353 1.2351531 1.2476912 1.2788902 1.2855278 1.3373980 1.3940100 1.4341824 1.4833654 1.4977047 1.5303690 1.5454343 1.6325663 1.6499753 1.6649047 1.6834650 1.7138103 1.7391920 1.7871026 1.7905247 1.8281012 1.8568971 1.8759381 1.8837791 1.9904360 1.9924663 1.9990180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4808.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1633.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 574.145 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.888 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.35714 0.00000 491 MATRIX SIZE 953 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838150 -3.4820799 -3.4810664 -3.4793455 -3.4729444 -3.4725721 -2.0987561 -2.0986711 -2.0981026 -2.0980552 -2.0979495 -2.0979389 -2.0978650 -2.0978109 -2.0965416 -2.0965404 -2.0837271 -2.0820532 -1.3124954 -1.3000739 -0.7740301 -0.7710416 -0.7660479 -0.7638593 -0.7579389 -0.7479407 -0.3492533 -0.3096680 0.0154881 0.0431289 0.0448155 0.0533597 0.0685508 0.1055660 0.1240826 0.1464662 0.2215595 0.2229126 0.2279566 0.2530155 0.2911126 0.3259460 0.3514612 0.3585244 0.3705683 0.3707624 0.4722765 0.4766736 0.5157934 0.5357386 0.7365392 0.7671665 0.7990764 0.8129524 0.8520383 0.8860857 0.8909718 0.8928582 0.9406102 0.9536246 0.9796797 0.9955534 1.0487733 1.0955179 1.1078494 1.1256754 1.1484490 1.1615057 1.2489592 1.2552413 1.2738055 1.3439893 1.3593462 1.4107640 1.4813803 1.4902323 1.6047925 1.6153887 1.6528952 1.6641038 1.6789620 1.6914987 1.7465574 1.7550044 1.7800697 1.7840854 1.8110258 1.8678971 1.8781803 1.8953345 1.9526838 1.9804084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4733.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1549.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1124.715 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.702 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 1.7 K= 0.17857 0.35714 0.08333 492 MATRIX SIZE 948 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838147 -3.4820803 -3.4810661 -3.4793453 -3.4729431 -3.4725713 -2.0987568 -2.0986699 -2.0980993 -2.0980525 -2.0979466 -2.0979295 -2.0978586 -2.0977975 -2.0965316 -2.0965097 -2.0837270 -2.0820533 -1.3124954 -1.3000739 -0.7740508 -0.7710220 -0.7660407 -0.7638568 -0.7579429 -0.7479413 -0.3492159 -0.3096992 0.0154018 0.0431056 0.0448487 0.0532979 0.0685614 0.1055507 0.1242554 0.1464416 0.2215367 0.2229099 0.2279797 0.2529455 0.2911110 0.3259898 0.3514891 0.3585247 0.3705336 0.3707872 0.4722697 0.4767301 0.5158107 0.5359649 0.7364803 0.7680435 0.8000970 0.8141635 0.8519812 0.8858996 0.8879872 0.8929369 0.9396852 0.9554222 0.9760372 0.9952849 1.0414169 1.0943967 1.1052195 1.1327515 1.1526200 1.1656826 1.2477940 1.2576749 1.2767448 1.3397412 1.3667950 1.4108234 1.4788792 1.4902869 1.5969786 1.6130398 1.6500095 1.6654740 1.6828321 1.6917963 1.7335689 1.7593406 1.7825225 1.7903115 1.8141407 1.8572425 1.8794438 1.8960256 1.9449723 1.9800473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4057.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1549.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 576.630 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.702 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.35714 0.16667 493 MATRIX SIZE 948 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838152 -3.4820801 -3.4810659 -3.4793453 -3.4729434 -3.4725713 -2.0987590 -2.0986688 -2.0980938 -2.0980474 -2.0979517 -2.0979204 -2.0978551 -2.0978012 -2.0965298 -2.0965097 -2.0837263 -2.0820538 -1.3124954 -1.3000739 -0.7741059 -0.7709694 -0.7660209 -0.7638518 -0.7579576 -0.7479493 -0.3491138 -0.3097854 0.0151678 0.0430510 0.0449219 0.0531292 0.0685885 0.1055082 0.1247369 0.1463631 0.2214680 0.2228943 0.2280419 0.2527482 0.2911094 0.3261030 0.3515598 0.3585242 0.3704555 0.3707999 0.4722419 0.4768792 0.5158565 0.5365637 0.7364985 0.7706264 0.8024289 0.8177698 0.8517166 0.8793487 0.8874790 0.8921780 0.9373505 0.9589600 0.9684129 0.9923695 1.0264505 1.0850529 1.1119992 1.1398311 1.1583643 1.1825873 1.2455617 1.2608979 1.2878119 1.3352272 1.3798515 1.4102212 1.4738913 1.4898329 1.5803397 1.6033529 1.6418030 1.6723386 1.6850969 1.6955155 1.7178731 1.7534388 1.7902780 1.7968391 1.8222731 1.8460452 1.8702205 1.9047736 1.9310517 1.9768203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5643.937 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1727.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 855.142 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.831 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.17857 0.35714 0.25000 494 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838149 -3.4820803 -3.4810656 -3.4793449 -3.4729432 -3.4725711 -2.0987492 -2.0986671 -2.0980917 -2.0980381 -2.0979420 -2.0979252 -2.0978525 -2.0977991 -2.0965257 -2.0965006 -2.0837254 -2.0820547 -1.3124954 -1.3000735 -0.7741792 -0.7709020 -0.7659934 -0.7638434 -0.7579743 -0.7479627 -0.3489737 -0.3099042 0.0148561 0.0429994 0.0449832 0.0529072 0.0686256 0.1054500 0.1254251 0.1462288 0.2213702 0.2228630 0.2281511 0.2524767 0.2911068 0.3262552 0.3516543 0.3585280 0.3703874 0.3707837 0.4722160 0.4770791 0.5159211 0.5373684 0.7369777 0.7747775 0.8043254 0.8235548 0.8508229 0.8698575 0.8879899 0.8925036 0.9336615 0.9545564 0.9679269 0.9853817 1.0121351 1.0777565 1.1200892 1.1415327 1.1633510 1.2085044 1.2431345 1.2625739 1.3051893 1.3351904 1.3894679 1.4092071 1.4721828 1.4887320 1.5606817 1.5856032 1.6365731 1.6750385 1.6844876 1.7020367 1.7046906 1.7434225 1.7821471 1.8073435 1.8217956 1.8555448 1.8625285 1.9134412 1.9271338 1.9646648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7077.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1698.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 1272.327 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.266 Mflops TIME HAMILT (CPU) = 2.1, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.17857 0.35714 0.33333 495 MATRIX SIZE 947 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838150 -3.4820797 -3.4810662 -3.4793447 -3.4729425 -3.4725720 -2.0987570 -2.0986776 -2.0980965 -2.0980383 -2.0979371 -2.0979233 -2.0978583 -2.0977953 -2.0965222 -2.0965063 -2.0837247 -2.0820556 -1.3124956 -1.3000735 -0.7742499 -0.7708396 -0.7659663 -0.7638372 -0.7579927 -0.7479751 -0.3488326 -0.3100238 0.0145516 0.0429683 0.0450057 0.0526944 0.0686620 0.1053913 0.1261478 0.1460598 0.2212653 0.2228160 0.2282801 0.2522022 0.2911051 0.3264111 0.3517509 0.3585245 0.3703526 0.3707299 0.4721975 0.4772759 0.5159810 0.5381519 0.7380208 0.7800655 0.8043150 0.8303634 0.8484135 0.8619943 0.8883252 0.8955033 0.9271907 0.9456498 0.9723820 0.9766202 1.0018468 1.0740526 1.1261021 1.1405658 1.1676785 1.2347017 1.2419994 1.2656304 1.3164045 1.3440273 1.3838655 1.4165605 1.4783835 1.4867971 1.5399301 1.5644852 1.6343635 1.6696392 1.6847963 1.6959663 1.7070637 1.7305225 1.7748015 1.8076254 1.8251620 1.8572542 1.8755677 1.9069663 1.9385784 1.9616071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5697.802 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1780.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 791.361 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.138 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.17857 0.35714 0.41667 496 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838153 -3.4820793 -3.4810662 -3.4793448 -3.4729431 -3.4725726 -2.0987550 -2.0986745 -2.0981003 -2.0980369 -2.0979413 -2.0979260 -2.0978471 -2.0978074 -2.0965404 -2.0965135 -2.0837241 -2.0820564 -1.3124959 -1.3000736 -0.7742985 -0.7707955 -0.7659460 -0.7638345 -0.7580074 -0.7479846 -0.3487284 -0.3101120 0.0143334 0.0429566 0.0449976 0.0525460 0.0686887 0.1053476 0.1267019 0.1459114 0.2211836 0.2227727 0.2283883 0.2519987 0.2911033 0.3265218 0.3518201 0.3585261 0.3703435 0.3706636 0.4721876 0.4774223 0.5160197 0.5387082 0.7391853 0.7854698 0.8023254 0.8353810 0.8454263 0.8581916 0.8896552 0.9004430 0.9173201 0.9404288 0.9666991 0.9790582 0.9952131 1.0726623 1.1294680 1.1390301 1.1709490 1.2388873 1.2512350 1.2809422 1.3163943 1.3468951 1.3806730 1.4278366 1.4823168 1.4896087 1.5233922 1.5447098 1.6332293 1.6628859 1.6824087 1.6924453 1.7075668 1.7228493 1.7718270 1.8033081 1.8338348 1.8597979 1.8807547 1.8965981 1.9500173 1.9824369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1727.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 773.142 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.068 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.17857 0.35714 0.50000 497 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838145 -3.4820796 -3.4810659 -3.4793449 -3.4729430 -3.4725722 -2.0987523 -2.0986663 -2.0981030 -2.0980299 -2.0979328 -2.0979316 -2.0978456 -2.0978047 -2.0965361 -2.0964984 -2.0837237 -2.0820567 -1.3124960 -1.3000731 -0.7743155 -0.7707792 -0.7659366 -0.7638322 -0.7580114 -0.7479879 -0.3486902 -0.3101448 0.0142551 0.0429540 0.0449907 0.0524938 0.0686994 0.1053321 0.1269116 0.1458519 0.2211553 0.2227573 0.2284318 0.2519271 0.2911044 0.3265642 0.3518445 0.3585243 0.3703496 0.3706376 0.4721851 0.4774796 0.5160388 0.5389125 0.7397133 0.7883040 0.8006623 0.8364393 0.8448555 0.8572522 0.8907520 0.9059671 0.9091175 0.9388104 0.9634638 0.9816507 0.9923162 1.0723616 1.1305671 1.1382851 1.1722343 1.2385958 1.2532001 1.3034189 1.3051655 1.3403490 1.3850371 1.4345997 1.4775435 1.4952575 1.5207823 1.5329672 1.6327466 1.6598705 1.6813636 1.6907453 1.7068176 1.7216063 1.7712011 1.8010922 1.8408700 1.8587152 1.8796878 1.8920538 1.9647300 1.9847141 1.9969151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4793.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1597.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 958.668 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.450 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.17857 0.39286 0.00000 498 MATRIX SIZE 952 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836754 -3.4823555 -3.4807975 -3.4794881 -3.4728991 -3.4726156 -2.0987194 -2.0986703 -2.0981132 -2.0980746 -2.0979446 -2.0979395 -2.0978643 -2.0978146 -2.0965378 -2.0965256 -2.0833821 -2.0821078 -1.3113477 -1.3019034 -0.7735203 -0.7713521 -0.7663903 -0.7647693 -0.7568763 -0.7492096 -0.3422156 -0.3115919 0.0174115 0.0400876 0.0451154 0.0530914 0.0742617 0.1024692 0.1209056 0.1374812 0.2255512 0.2263736 0.2335831 0.2506997 0.2957922 0.3201468 0.3504030 0.3555555 0.3662781 0.3679823 0.4723978 0.4729689 0.5144533 0.5314131 0.7391445 0.7649895 0.8000079 0.8142965 0.8532384 0.8813623 0.8868549 0.8941994 0.9396320 0.9617181 0.9867340 1.0076858 1.0468689 1.0990923 1.1062079 1.1352312 1.1513512 1.1579401 1.2488529 1.2533452 1.2960845 1.3469837 1.3818618 1.4087904 1.4795132 1.4888149 1.5931366 1.5934471 1.6370557 1.6646677 1.6834251 1.6899991 1.7518894 1.7640831 1.7854519 1.7880160 1.8096833 1.8539928 1.8850191 1.8884977 1.9608705 1.9887055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1534.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 559.807 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.396 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.39286 0.08333 499 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836753 -3.4823545 -3.4807972 -3.4794879 -3.4728976 -3.4726147 -2.0987175 -2.0986658 -2.0981054 -2.0980684 -2.0979425 -2.0979332 -2.0978521 -2.0978076 -2.0965153 -2.0965087 -2.0833817 -2.0821078 -1.3113472 -1.3019033 -0.7735363 -0.7713362 -0.7663816 -0.7647629 -0.7568805 -0.7492115 -0.3421787 -0.3116163 0.0172870 0.0398571 0.0453022 0.0530618 0.0742689 0.1024626 0.1211306 0.1375116 0.2255118 0.2263749 0.2335715 0.2506482 0.2957967 0.3201846 0.3504273 0.3555610 0.3662696 0.3679741 0.4723581 0.4730315 0.5144677 0.5315761 0.7393608 0.7659343 0.8006829 0.8152661 0.8529982 0.8817432 0.8845906 0.8936056 0.9402554 0.9624493 0.9847278 1.0053525 1.0395024 1.0956405 1.1056222 1.1419244 1.1552303 1.1631519 1.2468290 1.2565489 1.2986156 1.3483703 1.3836435 1.4096210 1.4765272 1.4895045 1.5850620 1.5930040 1.6381425 1.6604944 1.6822268 1.6927078 1.7437444 1.7652007 1.7862377 1.7958750 1.8091685 1.8522595 1.8797147 1.8912115 1.9570228 1.9876799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1557.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 843.341 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.17857 0.39286 0.16667 500 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836753 -3.4823543 -3.4807970 -3.4794878 -3.4728976 -3.4726145 -2.0987191 -2.0986643 -2.0980986 -2.0980613 -2.0979363 -2.0979316 -2.0978445 -2.0978016 -2.0965201 -2.0965027 -2.0833810 -2.0821083 -1.3113472 -1.3019035 -0.7735830 -0.7712945 -0.7663608 -0.7647512 -0.7568966 -0.7492240 -0.3420780 -0.3116841 0.0169504 0.0392842 0.0457442 0.0529787 0.0742863 0.1024424 0.1217571 0.1375812 0.2254000 0.2263651 0.2335326 0.2505012 0.2958011 0.3202741 0.3504804 0.3555692 0.3662330 0.3679404 0.4722627 0.4731792 0.5145040 0.5319964 0.7401186 0.7686315 0.8022094 0.8180502 0.8520279 0.8779876 0.8834520 0.8927409 0.9415560 0.9636365 0.9797064 0.9974254 1.0256773 1.0846806 1.1116131 1.1523448 1.1553487 1.1841742 1.2435824 1.2633765 1.3067587 1.3521962 1.3877739 1.4115569 1.4707706 1.4899854 1.5710320 1.5829578 1.6380902 1.6574748 1.6792417 1.6944841 1.7306433 1.7580642 1.7939094 1.8019921 1.8149467 1.8458922 1.8690091 1.9054936 1.9473669 1.9836575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 560.822 Mflops Seclr4(Backtransform (CPU)) : 0.090 227.735 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.39286 0.25000 501 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836752 -3.4823547 -3.4807968 -3.4794874 -3.4728975 -3.4726144 -2.0987225 -2.0986669 -2.0981028 -2.0980510 -2.0979454 -2.0979243 -2.0978453 -2.0977993 -2.0965137 -2.0965064 -2.0833804 -2.0821092 -1.3113474 -1.3019033 -0.7736444 -0.7712429 -0.7663326 -0.7647340 -0.7569173 -0.7492424 -0.3419401 -0.3117776 0.0165012 0.0385908 0.0462462 0.0528684 0.0743104 0.1024155 0.1226456 0.1376428 0.2252534 0.2263316 0.2334976 0.2502993 0.2958095 0.3203909 0.3505502 0.3555774 0.3661873 0.3678916 0.4721507 0.4733725 0.5145585 0.5325410 0.7416371 0.7727665 0.8034330 0.8222091 0.8496186 0.8702083 0.8851031 0.8941482 0.9424087 0.9606270 0.9766686 0.9833529 1.0148613 1.0766391 1.1177303 1.1528665 1.1611951 1.2099887 1.2416609 1.2705564 1.3219304 1.3573809 1.3899233 1.4137901 1.4681129 1.4897026 1.5518375 1.5666736 1.6348910 1.6609476 1.6753670 1.6919390 1.7199249 1.7440701 1.7838392 1.8115031 1.8236035 1.8493848 1.8667395 1.9268010 1.9388403 1.9703566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1552.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 792.966 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.527 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.17857 0.39286 0.33333 502 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836754 -3.4823547 -3.4807966 -3.4794876 -3.4728976 -3.4726150 -2.0987204 -2.0986611 -2.0981027 -2.0980555 -2.0979441 -2.0979251 -2.0978387 -2.0978041 -2.0965144 -2.0965059 -2.0833795 -2.0821100 -1.3113476 -1.3019033 -0.7737019 -0.7711958 -0.7663047 -0.7647187 -0.7569386 -0.7492601 -0.3418011 -0.3118721 0.0160643 0.0379602 0.0466726 0.0527614 0.0743337 0.1023870 0.1235772 0.1376597 0.2251075 0.2262777 0.2334833 0.2500977 0.2958147 0.3205106 0.3506202 0.3555860 0.3661433 0.3678336 0.4720524 0.4735622 0.5146189 0.5330498 0.7437742 0.7777729 0.8033287 0.8266759 0.8456183 0.8631026 0.8877947 0.8992884 0.9401205 0.9527359 0.9670509 0.9789147 1.0081569 1.0723975 1.1220410 1.1513772 1.1657622 1.2261482 1.2507804 1.2764998 1.3404633 1.3631349 1.3838066 1.4190088 1.4728494 1.4891310 1.5279833 1.5493982 1.6316669 1.6651749 1.6710263 1.6880595 1.7124321 1.7288365 1.7669059 1.8153547 1.8290498 1.8641645 1.8773520 1.9299475 1.9487820 1.9583406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 557.265 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.312 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.39286 0.41667 503 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4836755 -3.4823539 -3.4807970 -3.4794873 -3.4728974 -3.4726157 -2.0987131 -2.0986606 -2.0981031 -2.0980513 -2.0979410 -2.0979238 -2.0978397 -2.0978023 -2.0965234 -2.0965045 -2.0833789 -2.0821104 -1.3113477 -1.3019031 -0.7737418 -0.7711623 -0.7662831 -0.7647073 -0.7569539 -0.7492730 -0.3416986 -0.3119420 0.0157520 0.0375255 0.0469520 0.0526847 0.0743504 0.1023661 0.1242911 0.1376396 0.2249997 0.2262242 0.2334853 0.2499463 0.2958205 0.3205997 0.3506730 0.3555954 0.3661148 0.3677889 0.4719848 0.4737011 0.5146593 0.5334063 0.7458132 0.7825301 0.8018756 0.8296517 0.8421962 0.8580891 0.8920858 0.9071431 0.9305494 0.9495386 0.9536317 0.9820447 1.0041508 1.0706333 1.1241538 1.1502532 1.1685624 1.2269898 1.2670643 1.2880859 1.3439085 1.3686440 1.3811116 1.4284887 1.4766384 1.4899493 1.5091325 1.5325065 1.6295743 1.6623264 1.6721283 1.6853297 1.7082213 1.7169172 1.7562087 1.8086355 1.8415639 1.8781707 1.8867175 1.9281485 1.9375753 1.9834301 1.9911636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 719.051 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.556 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.39286 0.50000 504 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836756 -3.4823541 -3.4807969 -3.4794870 -3.4728972 -3.4726158 -2.0987036 -2.0986636 -2.0981132 -2.0980493 -2.0979393 -2.0979371 -2.0978305 -2.0978085 -2.0965240 -2.0964953 -2.0833788 -2.0821109 -1.3113481 -1.3019028 -0.7737569 -0.7711515 -0.7662750 -0.7647032 -0.7569579 -0.7492786 -0.3416611 -0.3119680 0.0156397 0.0373699 0.0470486 0.0526571 0.0743572 0.1023589 0.1245598 0.1376240 0.2249611 0.2262037 0.2334905 0.2498908 0.2958225 0.3206318 0.3506901 0.3555978 0.3661044 0.3677723 0.4719602 0.4737552 0.5146782 0.5335336 0.7466789 0.7847585 0.8007849 0.8303012 0.8413353 0.8561632 0.8947232 0.9139880 0.9220869 0.9477846 0.9493282 0.9834506 1.0026739 1.0701868 1.1247080 1.1498240 1.1696010 1.2264170 1.2705803 1.3020094 1.3343372 1.3688625 1.3868793 1.4365107 1.4695453 1.4914480 1.5105385 1.5203946 1.6288882 1.6596950 1.6737385 1.6839185 1.7081675 1.7115046 1.7527822 1.8056184 1.8482113 1.8793831 1.8955362 1.9161552 1.9488212 1.9749160 1.9973025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4044.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1544.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 569.031 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.266 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.42857 0.00000 505 MATRIX SIZE 947 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835087 -3.4826197 -3.4805380 -3.4796555 -3.4728520 -3.4726610 -2.0986975 -2.0986612 -2.0981088 -2.0980803 -2.0979350 -2.0979308 -2.0978601 -2.0978141 -2.0965282 -2.0965154 -2.0830646 -2.0822066 -1.3100610 -1.3037038 -0.7729281 -0.7715111 -0.7666984 -0.7656283 -0.7557412 -0.7505539 -0.3353960 -0.3145049 0.0199181 0.0353335 0.0469723 0.0525335 0.0798129 0.0988063 0.1192482 0.1302043 0.2274461 0.2296074 0.2391588 0.2490622 0.2999472 0.3149621 0.3502270 0.3536838 0.3623491 0.3648848 0.4707901 0.4717089 0.5147845 0.5271163 0.7429419 0.7612196 0.8033015 0.8136918 0.8562269 0.8760986 0.8829537 0.8915003 0.9429581 0.9638517 0.9963346 1.0227113 1.0448439 1.0958684 1.1059737 1.1338473 1.1544871 1.1576320 1.2482936 1.2494873 1.3126353 1.3723564 1.3740897 1.4408065 1.4781846 1.4886904 1.5645817 1.5801271 1.6111721 1.6569744 1.6718906 1.6921982 1.7636019 1.7636279 1.7870088 1.7890618 1.8320696 1.8457724 1.8924727 1.8990062 1.9707225 1.9967368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1592.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 548.884 Mflops Seclr4(Backtransform (CPU)) : 0.110 186.723 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.42857 0.08333 506 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835087 -3.4826190 -3.4805381 -3.4796555 -3.4728508 -3.4726605 -2.0986963 -2.0986643 -2.0981090 -2.0980786 -2.0979393 -2.0979301 -2.0978521 -2.0978148 -2.0965103 -2.0965017 -2.0830644 -2.0822067 -1.3100608 -1.3037038 -0.7729413 -0.7715016 -0.7666897 -0.7656203 -0.7557468 -0.7505582 -0.3353638 -0.3145185 0.0197525 0.0350934 0.0471207 0.0525351 0.0798156 0.0988051 0.1194980 0.1303005 0.2274046 0.2295999 0.2391149 0.2490259 0.2999517 0.3149889 0.3502486 0.3536982 0.3623349 0.3648695 0.4708163 0.4716613 0.5148025 0.5272252 0.7434165 0.7622241 0.8036603 0.8144424 0.8555848 0.8757285 0.8817846 0.8917099 0.9437575 0.9643990 0.9941858 1.0213579 1.0356573 1.0914054 1.1070840 1.1389365 1.1592430 1.1632279 1.2456606 1.2530309 1.3162139 1.3732350 1.3764371 1.4411557 1.4746635 1.4902942 1.5631612 1.5765214 1.6088139 1.6547493 1.6680245 1.6927969 1.7538741 1.7666311 1.7883418 1.7981081 1.8282387 1.8482013 1.8848044 1.9035024 1.9680425 1.9956057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 647.982 Mflops Seclr4(Backtransform (CPU)) : 0.090 226.771 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.17857 0.42857 0.16667 507 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835087 -3.4826186 -3.4805375 -3.4796556 -3.4728508 -3.4726600 -2.0986958 -2.0986588 -2.0981019 -2.0980732 -2.0979368 -2.0979245 -2.0978465 -2.0978034 -2.0965079 -2.0965016 -2.0830641 -2.0822067 -1.3100605 -1.3037038 -0.7729766 -0.7714764 -0.7666676 -0.7656030 -0.7557627 -0.7505723 -0.3352761 -0.3145570 0.0193054 0.0344611 0.0474966 0.0525376 0.0798236 0.0988018 0.1201909 0.1305510 0.2272900 0.2295732 0.2389927 0.2489256 0.2999672 0.3150532 0.3502935 0.3537189 0.3622943 0.3648330 0.4708953 0.4715352 0.5148505 0.5275083 0.7448797 0.7650653 0.8044571 0.8165109 0.8533663 0.8727392 0.8809678 0.8930202 0.9456593 0.9654232 0.9881050 1.0118269 1.0226915 1.0806567 1.1125642 1.1439456 1.1652795 1.1829364 1.2435178 1.2597649 1.3262545 1.3769979 1.3818142 1.4405092 1.4691675 1.4920964 1.5580260 1.5647975 1.6038558 1.6497255 1.6623111 1.6911181 1.7410526 1.7600067 1.7970575 1.8126814 1.8256877 1.8421412 1.8766739 1.9192252 1.9584855 1.9946935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1633.799 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 597.303 Mflops Seclr4(Backtransform (CPU)) : 0.080 254.576 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.2, HORB = 0.0, DIAG = 2.5 K= 0.17857 0.42857 0.25000 508 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835091 -3.4826189 -3.4805372 -3.4796553 -3.4728503 -3.4726601 -2.0986972 -2.0986575 -2.0981009 -2.0980698 -2.0979305 -2.0979251 -2.0978455 -2.0978080 -2.0964984 -2.0964889 -2.0830633 -2.0822073 -1.3100607 -1.3037038 -0.7730239 -0.7714430 -0.7666378 -0.7655765 -0.7557851 -0.7505943 -0.3351553 -0.3146103 0.0187097 0.0336410 0.0479593 0.0525381 0.0798335 0.0987971 0.1211653 0.1308615 0.2271318 0.2295198 0.2388382 0.2487872 0.2999857 0.3151385 0.3503546 0.3537467 0.3622378 0.3647801 0.4709991 0.4713735 0.5149170 0.5278649 0.7473664 0.7693324 0.8050053 0.8193562 0.8492515 0.8665099 0.8832153 0.8967841 0.9474073 0.9642042 0.9804919 0.9916185 1.0187088 1.0726213 1.1171313 1.1449483 1.1718360 1.2031803 1.2460146 1.2694472 1.3420678 1.3830244 1.3880200 1.4355452 1.4683546 1.4927251 1.5423144 1.5504902 1.6003274 1.6445809 1.6586854 1.6859044 1.7308094 1.7474374 1.7873023 1.8257975 1.8278530 1.8446925 1.8829659 1.9405246 1.9463336 1.9922841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 551.957 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.796 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.42857 0.33333 509 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835088 -3.4826190 -3.4805370 -3.4796554 -3.4728508 -3.4726602 -2.0986928 -2.0986514 -2.0981002 -2.0980686 -2.0979378 -2.0979229 -2.0978312 -2.0978019 -2.0965035 -2.0964986 -2.0830626 -2.0822076 -1.3100609 -1.3037035 -0.7730683 -0.7714131 -0.7666078 -0.7655516 -0.7558083 -0.7506159 -0.3350340 -0.3146645 0.0181322 0.0328610 0.0483755 0.0525357 0.0798433 0.0987914 0.1221791 0.1311291 0.2269750 0.2294515 0.2386983 0.2486486 0.3000062 0.3152251 0.3504158 0.3537714 0.3621868 0.3647174 0.4710887 0.4712373 0.5149876 0.5281902 0.7505173 0.7743091 0.8046874 0.8220455 0.8442057 0.8597340 0.8879971 0.9037454 0.9463575 0.9573591 0.9683453 0.9820993 1.0160774 1.0681990 1.1199244 1.1451042 1.1752062 1.2129277 1.2599994 1.2792395 1.3626894 1.3852875 1.3938721 1.4311457 1.4722231 1.4929878 1.5165324 1.5370202 1.5997075 1.6403755 1.6557133 1.6796309 1.7237515 1.7356853 1.7673038 1.8129118 1.8446483 1.8716084 1.8932125 1.9374029 1.9581103 1.9861467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1510.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 922.871 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.437 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.17857 0.42857 0.41667 510 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835090 -3.4826190 -3.4805373 -3.4796554 -3.4728507 -3.4726611 -2.0987036 -2.0986510 -2.0981039 -2.0980667 -2.0979394 -2.0979244 -2.0978308 -2.0978074 -2.0965175 -2.0964969 -2.0830623 -2.0822082 -1.3100611 -1.3037034 -0.7730999 -0.7713929 -0.7665855 -0.7655355 -0.7558263 -0.7506318 -0.3349447 -0.3147050 0.0177196 0.0323094 0.0486576 0.0525307 0.0798498 0.0987861 0.1229505 0.1312915 0.2268582 0.2293890 0.2386036 0.2485427 0.3000226 0.3152885 0.3504612 0.3537869 0.3621455 0.3646732 0.4710568 0.4712420 0.5150375 0.5284113 0.7533646 0.7787635 0.8035362 0.8234901 0.8405636 0.8543998 0.8940245 0.9138485 0.9396341 0.9447205 0.9598817 0.9825569 1.0143366 1.0661862 1.1211024 1.1454633 1.1764824 1.2139282 1.2771213 1.2887577 1.3703047 1.3915833 1.4001920 1.4340403 1.4710973 1.4937760 1.4970716 1.5218158 1.6009227 1.6373138 1.6521393 1.6753977 1.7189390 1.7275896 1.7542512 1.8024388 1.8625340 1.8917685 1.9007755 1.9407042 1.9514980 1.9784928 1.9959777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 564.303 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.849 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.17857 0.42857 0.50000 511 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835090 -3.4826186 -3.4805370 -3.4796555 -3.4728502 -3.4726610 -2.0987031 -2.0986519 -2.0981079 -2.0980636 -2.0979354 -2.0979311 -2.0978231 -2.0978112 -2.0965215 -2.0964864 -2.0830623 -2.0822086 -1.3100614 -1.3037032 -0.7731112 -0.7713857 -0.7665773 -0.7655290 -0.7558317 -0.7506377 -0.3349118 -0.3147199 0.0175707 0.0321118 0.0487572 0.0525290 0.0798531 0.0987843 0.1232409 0.1313430 0.2268170 0.2293649 0.2385729 0.2485044 0.3000294 0.3153138 0.3504789 0.3537933 0.3621327 0.3646564 0.4710250 0.4712690 0.5150571 0.5284925 0.7545536 0.7806977 0.8027904 0.8237020 0.8395340 0.8522811 0.8973145 0.9236381 0.9321457 0.9357104 0.9589441 0.9831415 1.0137123 1.0656228 1.1213792 1.1456678 1.1768267 1.2135580 1.2820006 1.2965311 1.3639943 1.4008526 1.4056120 1.4392584 1.4597343 1.4904029 1.5035478 1.5098826 1.6017810 1.6361632 1.6501395 1.6740724 1.7172644 1.7243997 1.7503474 1.7985966 1.8743398 1.8852527 1.9230968 1.9320839 1.9482197 1.9685838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1534.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 792.402 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.163 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.17857 0.46429 0.00000 512 MATRIX SIZE 945 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4833171 -3.4828692 -3.4802915 -3.4798474 -3.4728032 -3.4727081 -2.0986686 -2.0986685 -2.0981093 -2.0980940 -2.0979400 -2.0979334 -2.0978400 -2.0978191 -2.0965223 -2.0965128 -2.0827836 -2.0823522 -1.3086402 -1.3054435 -0.7723556 -0.7716516 -0.7668660 -0.7663299 -0.7545318 -0.7519158 -0.3290228 -0.3184278 0.0230122 0.0308084 0.0487011 0.0515717 0.0851059 0.0946506 0.1192835 0.1247339 0.2291216 0.2308343 0.2435686 0.2479304 0.3035092 0.3105408 0.3508661 0.3528227 0.3597303 0.3617642 0.4698695 0.4707057 0.5165778 0.5230538 0.7473984 0.7567613 0.8070497 0.8122274 0.8604172 0.8707224 0.8811064 0.8865966 0.9492043 0.9613261 1.0073260 1.0263703 1.0541625 1.0871601 1.1082045 1.1235519 1.1572897 1.1592712 1.2471656 1.2475517 1.3268250 1.3569724 1.4149887 1.4665673 1.4792800 1.4977783 1.5268575 1.5636542 1.5989343 1.6238956 1.6779999 1.6893617 1.7658422 1.7718594 1.7874739 1.7915591 1.8460794 1.8465534 1.9013098 1.9084425 1.9905101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 569.735 Mflops Seclr4(Backtransform (CPU)) : 0.110 183.134 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.17857 0.46429 0.08333 513 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833168 -3.4828696 -3.4802907 -3.4798474 -3.4728032 -3.4727069 -2.0986687 -2.0986606 -2.0981076 -2.0980904 -2.0979369 -2.0979299 -2.0978418 -2.0978223 -2.0965054 -2.0965009 -2.0827835 -2.0823520 -1.3086403 -1.3054433 -0.7723639 -0.7716474 -0.7668561 -0.7663200 -0.7545374 -0.7519211 -0.3289989 -0.3184288 0.0228079 0.0305632 0.0488164 0.0516107 0.0851069 0.0946513 0.1195304 0.1248961 0.2290819 0.2308110 0.2435183 0.2479023 0.3035209 0.3105593 0.3508837 0.3528426 0.3597139 0.3617465 0.4698702 0.4706564 0.5166077 0.5231252 0.7480917 0.7577474 0.8072857 0.8127634 0.8592509 0.8695447 0.8811829 0.8874866 0.9499014 0.9618809 1.0045326 1.0241178 1.0457435 1.0812592 1.1112103 1.1287319 1.1622125 1.1643750 1.2458289 1.2499404 1.3305434 1.3595000 1.4157895 1.4676269 1.4752985 1.4998856 1.5272639 1.5609418 1.5942634 1.6205264 1.6746468 1.6881907 1.7602920 1.7683919 1.7921629 1.8007895 1.8421431 1.8484080 1.8946348 1.9120174 1.9881515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3460.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 705.379 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.354 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.46429 0.16667 514 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833168 -3.4828696 -3.4802904 -3.4798472 -3.4728032 -3.4727067 -2.0986689 -2.0986569 -2.0981036 -2.0980845 -2.0979343 -2.0979270 -2.0978420 -2.0978158 -2.0965074 -2.0964985 -2.0827834 -2.0823520 -1.3086403 -1.3054434 -0.7723871 -0.7716387 -0.7668325 -0.7662978 -0.7545545 -0.7519371 -0.3289345 -0.3184320 0.0222590 0.0299088 0.0491145 0.0517101 0.0851077 0.0946531 0.1202087 0.1253306 0.2289714 0.2307424 0.2433775 0.2478169 0.3035470 0.3106049 0.3509309 0.3528859 0.3596562 0.3616982 0.4698686 0.4705261 0.5166806 0.5233072 0.7501603 0.7605404 0.8078046 0.8141578 0.8557875 0.8657776 0.8825372 0.8901702 0.9515374 0.9630998 0.9963698 1.0131208 1.0350241 1.0706985 1.1165899 1.1336119 1.1716079 1.1797373 1.2463161 1.2551453 1.3410341 1.3666403 1.4183231 1.4658681 1.4708159 1.5031775 1.5285256 1.5515655 1.5817872 1.6126064 1.6686933 1.6842362 1.7490335 1.7597135 1.8048508 1.8188224 1.8343337 1.8386282 1.8935652 1.9250988 1.9777407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1547.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 578.501 Mflops Seclr4(Backtransform (CPU)) : 0.100 199.312 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.17857 0.46429 0.25000 515 MATRIX SIZE 936 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833171 -3.4828696 -3.4802899 -3.4798468 -3.4728024 -3.4727066 -2.0986734 -2.0986566 -2.0981011 -2.0980766 -2.0979266 -2.0979221 -2.0978226 -2.0978102 -2.0964909 -2.0964856 -2.0827830 -2.0823522 -1.3086403 -1.3054435 -0.7724165 -0.7716281 -0.7668002 -0.7662660 -0.7545778 -0.7519607 -0.3288460 -0.3184364 0.0215296 0.0290471 0.0494907 0.0518366 0.0851088 0.0946548 0.1211494 0.1259039 0.2288182 0.2306390 0.2431959 0.2476994 0.3035833 0.3106696 0.3509989 0.3529457 0.3595775 0.3616336 0.4698701 0.4703551 0.5167795 0.5235400 0.7534609 0.7647610 0.8081571 0.8158567 0.8505739 0.8600281 0.8862023 0.8950668 0.9527601 0.9632089 0.9849915 0.9947859 1.0308868 1.0630968 1.1200279 1.1352323 1.1801056 1.1944827 1.2526091 1.2647568 1.3571802 1.3768753 1.4225936 1.4550920 1.4739578 1.5051050 1.5297279 1.5343858 1.5657448 1.6046814 1.6633077 1.6783701 1.7395496 1.7492962 1.7964603 1.8186011 1.8387883 1.8473455 1.9066088 1.9433392 1.9649694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3879.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1566.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 562.888 Mflops Seclr4(Backtransform (CPU)) : 0.050 401.284 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.17857 0.46429 0.33333 516 MATRIX SIZE 934 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833170 -3.4828695 -3.4802896 -3.4798468 -3.4728028 -3.4727069 -2.0986709 -2.0986540 -2.0980931 -2.0980739 -2.0979260 -2.0979246 -2.0978197 -2.0978081 -2.0965007 -2.0964963 -2.0827823 -2.0823524 -1.3086404 -1.3054433 -0.7724458 -0.7716181 -0.7667672 -0.7662350 -0.7546026 -0.7519845 -0.3287568 -0.3184417 0.0208225 0.0282166 0.0498343 0.0519511 0.0851096 0.0946560 0.1221105 0.1264489 0.2286629 0.2305247 0.2430219 0.2475804 0.3036183 0.3107352 0.3510640 0.3530027 0.3594997 0.3615580 0.4698788 0.4701883 0.5168722 0.5237447 0.7574624 0.7696658 0.8078681 0.8171043 0.8450516 0.8538384 0.8921142 0.9026080 0.9502233 0.9577857 0.9741319 0.9825854 1.0288102 1.0588407 1.1218545 1.1359777 1.1840240 1.2012618 1.2669740 1.2767539 1.3783268 1.3867393 1.4267167 1.4471250 1.4743589 1.5048620 1.5131221 1.5270689 1.5530844 1.5989219 1.6583229 1.6723543 1.7328695 1.7405499 1.7758943 1.8012892 1.8599428 1.8735228 1.9199708 1.9506297 1.9627378 1.9880038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 935 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4541.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1602.746 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1037.969 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.072 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.7 K= 0.17857 0.46429 0.41667 517 MATRIX SIZE 935 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4833172 -3.4828697 -3.4802898 -3.4798473 -3.4728028 -3.4727070 -2.0986772 -2.0986540 -2.0981011 -2.0980778 -2.0979342 -2.0979294 -2.0978181 -2.0978114 -2.0965016 -2.0964913 -2.0827821 -2.0823526 -1.3086404 -1.3054431 -0.7724674 -0.7716120 -0.7667433 -0.7662122 -0.7546212 -0.7520023 -0.3286916 -0.3184459 0.0203172 0.0276255 0.0500701 0.0520297 0.0851102 0.0946555 0.1228316 0.1268252 0.2285461 0.2304341 0.2429020 0.2474936 0.3036421 0.3107797 0.3511148 0.3530379 0.3594442 0.3615022 0.4698894 0.4700686 0.5169378 0.5238833 0.7609991 0.7739617 0.8069847 0.8173981 0.8411465 0.8489677 0.8990443 0.9127491 0.9413697 0.9455687 0.9689524 0.9804872 1.0275633 1.0567386 1.1226644 1.1366831 1.1849953 1.2023202 1.2819657 1.2870082 1.3909572 1.4034810 1.4273538 1.4488197 1.4621319 1.4989705 1.5061551 1.5153045 1.5499552 1.5952640 1.6540867 1.6682872 1.7279864 1.7342305 1.7627848 1.7896437 1.8802657 1.8973943 1.9210612 1.9558339 1.9618664 1.9670263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1771.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 1375.157 Mflops Seclr4(Backtransform (CPU)) : 0.100 200.642 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.17857 0.46429 0.50000 518 MATRIX SIZE 934 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4833171 -3.4828701 -3.4802898 -3.4798470 -3.4728031 -3.4727076 -2.0986753 -2.0986520 -2.0980926 -2.0980756 -2.0979328 -2.0979238 -2.0978177 -2.0978081 -2.0965049 -2.0965001 -2.0827819 -2.0823521 -1.3086402 -1.3054433 -0.7724743 -0.7716093 -0.7667339 -0.7662033 -0.7546277 -0.7520087 -0.3286676 -0.3184473 0.0201350 0.0274122 0.0501533 0.0520567 0.0851108 0.0946557 0.1231001 0.1269570 0.2285029 0.2303988 0.2428592 0.2474610 0.3036527 0.3107944 0.3511314 0.3530521 0.3594252 0.3614848 0.4698950 0.4700242 0.5169591 0.5239278 0.7624642 0.7757655 0.8064330 0.8172585 0.8398777 0.8470678 0.9028202 0.9215806 0.9323352 0.9389074 0.9682387 0.9804853 1.0271344 1.0561069 1.1228800 1.1370208 1.1850866 1.2021481 1.2871180 1.2923826 1.3906217 1.4207232 1.4348706 1.4383729 1.4533991 1.5005358 1.5028530 1.5080962 1.5500438 1.5939530 1.6523184 1.6669570 1.7260194 1.7314827 1.7590687 1.7856343 1.8929458 1.9015181 1.9327758 1.9363529 1.9633254 1.9673690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5608.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1716.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 992.605 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.784 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.17857 0.50000 0.00000 519 MATRIX SIZE 944 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4831027 -3.4831027 -3.4800604 -3.4800604 -3.4727555 -3.4727555 -2.0986560 -2.0986560 -2.0981099 -2.0981099 -2.0979396 -2.0979396 -2.0978325 -2.0978325 -2.0965190 -2.0965190 -2.0825451 -2.0825451 -1.3070960 -1.3070960 -0.7719110 -0.7719110 -0.7667619 -0.7667619 -0.7532518 -0.7532518 -0.3233078 -0.3233078 0.0266647 0.0266647 0.0502613 0.0502613 0.0900685 0.0900685 0.1210980 0.1210980 0.2304219 0.2304219 0.2464117 0.2464117 0.3068487 0.3068487 0.3519679 0.3519679 0.3595845 0.3595845 0.4699461 0.4699461 0.5194501 0.5194501 0.7520873 0.7520873 0.8100963 0.8100963 0.8653678 0.8653678 0.8824843 0.8824843 0.9559247 0.9559247 1.0182188 1.0182188 1.0722317 1.0722317 1.1139097 1.1139097 1.1591121 1.1591121 1.2469018 1.2469018 1.3415273 1.3415273 1.4555385 1.4555385 1.4869850 1.4869850 1.5369633 1.5369633 1.6024262 1.6024262 1.6840482 1.6840482 1.7710211 1.7710211 1.7894877 1.7894877 1.8498901 1.8498901 1.9079712 1.9079712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5643.937 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1693.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 895.863 Mflops Seclr4(Backtransform (CPU)) : 0.070 287.652 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.17857 0.50000 0.08333 520 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4831031 -3.4831031 -3.4800605 -3.4800605 -3.4727548 -3.4727548 -2.0986744 -2.0986744 -2.0981092 -2.0981092 -2.0979443 -2.0979443 -2.0978290 -2.0978290 -2.0965084 -2.0965084 -2.0825450 -2.0825450 -1.3070960 -1.3070960 -0.7719158 -0.7719158 -0.7667524 -0.7667524 -0.7532584 -0.7532584 -0.3232957 -0.3232957 0.0264319 0.0264319 0.0503393 0.0503393 0.0900680 0.0900680 0.1213133 0.1213133 0.2303875 0.2303875 0.2463711 0.2463711 0.3068599 0.3068599 0.3519894 0.3519894 0.3595607 0.3595607 0.4699153 0.4699153 0.5194954 0.5194954 0.7529553 0.7529553 0.8104197 0.8104197 0.8639022 0.8639022 0.8833532 0.8833532 0.9565272 0.9565272 1.0150525 1.0150525 1.0651571 1.0651571 1.1185657 1.1185657 1.1639868 1.1639868 1.2474802 1.2474802 1.3447451 1.3447451 1.4551138 1.4551138 1.4879309 1.4879309 1.5359391 1.5359391 1.5976646 1.5976646 1.6815440 1.6815440 1.7657699 1.7657699 1.7975234 1.7975234 1.8483083 1.8483083 1.9064142 1.9064142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 714.422 Mflops Seclr4(Backtransform (CPU)) : 0.100 200.506 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.2 K= 0.17857 0.50000 0.16667 521 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4831035 -3.4831035 -3.4800595 -3.4800595 -3.4727549 -3.4727549 -2.0986719 -2.0986719 -2.0981034 -2.0981034 -2.0979379 -2.0979379 -2.0978275 -2.0978275 -2.0965147 -2.0965147 -2.0825448 -2.0825448 -1.3070961 -1.3070961 -0.7719237 -0.7719237 -0.7667279 -0.7667279 -0.7532754 -0.7532754 -0.3232630 -0.3232630 0.0258079 0.0258079 0.0505416 0.0505416 0.0900694 0.0900694 0.1219000 0.1219000 0.2302902 0.2302902 0.2462590 0.2462590 0.3068967 0.3068967 0.3520439 0.3520439 0.3595004 0.3595004 0.4698351 0.4698351 0.5196114 0.5196114 0.7554773 0.7554773 0.8112104 0.8112104 0.8598741 0.8598741 0.8860504 0.8860504 0.9579229 0.9579229 1.0051645 1.0051645 1.0545790 1.0545790 1.1239169 1.1239169 1.1759756 1.1759756 1.2505451 1.2505451 1.3539492 1.3539492 1.4539901 1.4539901 1.4902498 1.4902498 1.5326423 1.5326423 1.5850499 1.5850499 1.6761954 1.6761954 1.7556769 1.7556769 1.8142024 1.8142024 1.8373985 1.8373985 1.9133561 1.9133561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1618.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 894.627 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.849 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.17857 0.50000 0.25000 522 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4831035 -3.4831035 -3.4800592 -3.4800592 -3.4727544 -3.4727544 -2.0986718 -2.0986718 -2.0980947 -2.0980947 -2.0979304 -2.0979304 -2.0978176 -2.0978176 -2.0964930 -2.0964930 -2.0825447 -2.0825447 -1.3070962 -1.3070962 -0.7719350 -0.7719350 -0.7666934 -0.7666934 -0.7532988 -0.7532988 -0.3232179 -0.3232179 0.0249816 0.0249816 0.0507991 0.0507991 0.0900686 0.0900686 0.1226980 0.1226980 0.2301525 0.2301525 0.2461116 0.2461116 0.3069461 0.3069461 0.3521217 0.3521217 0.3594156 0.3594156 0.4697294 0.4697294 0.5197614 0.5197614 0.7593784 0.7593784 0.8119859 0.8119859 0.8542474 0.8542474 0.8908057 0.8908057 0.9586282 0.9586282 0.9908416 0.9908416 1.0480105 1.0480105 1.1264479 1.1264479 1.1869843 1.1869843 1.2589990 1.2589990 1.3679144 1.3679144 1.4522206 1.4522206 1.4927373 1.4927373 1.5260208 1.5260208 1.5695860 1.5695860 1.6703241 1.6703241 1.7463317 1.7463317 1.8077059 1.8077059 1.8454328 1.8454328 1.9303289 1.9303289 1.9885986 1.9885986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3438.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 692.070 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.849 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.50000 0.33333 523 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4831033 -3.4831033 -3.4800594 -3.4800594 -3.4727548 -3.4727548 -2.0986700 -2.0986700 -2.0980953 -2.0980953 -2.0979333 -2.0979333 -2.0978158 -2.0978158 -2.0965056 -2.0965056 -2.0825447 -2.0825447 -1.3070961 -1.3070961 -0.7719464 -0.7719464 -0.7666606 -0.7666606 -0.7533238 -0.7533238 -0.3231730 -0.3231730 0.0241820 0.0241820 0.0510355 0.0510355 0.0900676 0.0900676 0.1234916 0.1234916 0.2300073 0.2300073 0.2459650 0.2459650 0.3069956 0.3069956 0.3521955 0.3521955 0.3593234 0.3593234 0.4696285 0.4696285 0.5198951 0.5198951 0.7639777 0.7639777 0.8122079 0.8122079 0.8484338 0.8484338 0.8977193 0.8977193 0.9547132 0.9547132 0.9794692 0.9794692 1.0445605 1.0445605 1.1276985 1.1276985 1.1920072 1.1920072 1.2723988 1.2723988 1.3849869 1.3849869 1.4490525 1.4490525 1.4941327 1.4941327 1.5153317 1.5153317 1.5574976 1.5574976 1.6647827 1.6647827 1.7392176 1.7392176 1.7880564 1.7880564 1.8693829 1.8693829 1.9452093 1.9452093 1.9749100 1.9749100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3879.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1537.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 678.984 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.935 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.50000 0.41667 524 MATRIX SIZE 934 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4831035 -3.4831035 -3.4800591 -3.4800591 -3.4727549 -3.4727549 -2.0986667 -2.0986667 -2.0980879 -2.0980879 -2.0979307 -2.0979307 -2.0978113 -2.0978113 -2.0964995 -2.0964995 -2.0825444 -2.0825444 -1.3070960 -1.3070960 -0.7719538 -0.7719538 -0.7666344 -0.7666344 -0.7533415 -0.7533415 -0.3231400 -0.3231400 0.0236113 0.0236113 0.0511985 0.0511985 0.0900678 0.0900678 0.1240693 0.1240693 0.2298979 0.2298979 0.2458618 0.2458618 0.3070306 0.3070306 0.3522523 0.3522523 0.3592598 0.3592598 0.4695605 0.4695605 0.5199859 0.5199859 0.7680044 0.7680044 0.8117535 0.8117535 0.8441044 0.8441044 0.9060318 0.9060318 0.9444746 0.9444746 0.9758987 0.9758987 1.0428012 1.0428012 1.1284612 1.1284612 1.1929986 1.1929986 1.2847109 1.2847109 1.4028008 1.4028008 1.4427169 1.4427169 1.4934549 1.4934549 1.5052247 1.5052247 1.5510808 1.5510808 1.6607806 1.6607806 1.7339225 1.7339225 1.7754920 1.7754920 1.8915160 1.8915160 1.9456052 1.9456052 1.9689516 1.9689516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3904.885 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1576.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 683.355 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.17857 0.50000 0.50000 525 MATRIX SIZE 936 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4831035 -3.4831035 -3.4800594 -3.4800594 -3.4727553 -3.4727553 -2.0986677 -2.0986677 -2.0980933 -2.0980933 -2.0979342 -2.0979342 -2.0978144 -2.0978144 -2.0965066 -2.0965066 -2.0825443 -2.0825443 -1.3070959 -1.3070959 -0.7719571 -0.7719571 -0.7666258 -0.7666258 -0.7533489 -0.7533489 -0.3231280 -0.3231280 0.0234052 0.0234052 0.0512555 0.0512555 0.0900673 0.0900673 0.1242801 0.1242801 0.2298564 0.2298564 0.2458233 0.2458233 0.3070422 0.3070422 0.3522729 0.3522729 0.3592348 0.3592348 0.4695335 0.4695335 0.5200155 0.5200155 0.7696764 0.7696764 0.8113755 0.8113755 0.8425167 0.8425167 0.9110950 0.9110950 0.9379220 0.9379220 0.9754978 0.9754978 1.0422373 1.0422373 1.1287412 1.1287412 1.1929501 1.1929501 1.2896494 1.2896494 1.4135289 1.4135289 1.4363510 1.4363510 1.4920597 1.4920597 1.5019593 1.5019593 1.5491294 1.5491294 1.6593456 1.6593456 1.7316502 1.7316502 1.7715620 1.7715620 1.9026259 1.9026259 1.9401686 1.9401686 1.9679693 1.9679693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1519.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 952.589 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.875 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.21429 0.21429 0.00000 526 MATRIX SIZE 942 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4841209 -3.4818895 -3.4812353 -3.4790228 -3.4730709 -3.4724504 -2.0988237 -2.0986796 -2.0980465 -2.0979876 -2.0978996 -2.0978789 -2.0978513 -2.0977837 -2.0965220 -2.0965201 -2.0848704 -2.0820788 -1.3152983 -1.2945284 -0.7747269 -0.7680975 -0.7659408 -0.7610857 -0.7610641 -0.7448761 -0.3703730 -0.3084254 0.0119262 0.0365230 0.0492522 0.0513750 0.0617860 0.1126408 0.1391768 0.1858261 0.2000544 0.2040105 0.2216079 0.2626120 0.2756281 0.3471116 0.3584040 0.3710892 0.3747177 0.3835043 0.4647556 0.5006815 0.5245400 0.5439868 0.7450664 0.7622115 0.7835829 0.8215459 0.8560175 0.8755244 0.8938745 0.9145381 0.9168205 0.9194047 0.9982030 1.0020527 1.0063865 1.0236907 1.1105068 1.1218154 1.1406264 1.1740503 1.1940282 1.2409736 1.2624166 1.2860603 1.4328664 1.4710639 1.4728504 1.5023601 1.5383134 1.5804198 1.6048164 1.6713502 1.7064741 1.7124794 1.7498603 1.7504630 1.7522092 1.7698253 1.8225260 1.8850866 1.8911537 1.9362108 1.9634601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4044.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1602.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 563.369 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.024 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.21429 0.08333 527 MATRIX SIZE 947 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841212 -3.4818896 -3.4812358 -3.4790227 -3.4730710 -3.4724516 -2.0988270 -2.0986800 -2.0980496 -2.0979894 -2.0979078 -2.0978800 -2.0978558 -2.0977897 -2.0965397 -2.0965249 -2.0848703 -2.0820792 -1.3152984 -1.2945288 -0.7747570 -0.7680605 -0.7659435 -0.7610835 -0.7610795 -0.7448720 -0.3703541 -0.3084469 0.0119126 0.0365183 0.0492402 0.0513974 0.0617798 0.1126007 0.1391228 0.1859082 0.1992979 0.2048252 0.2215641 0.2624775 0.2756263 0.3471276 0.3585077 0.3710857 0.3747152 0.3835699 0.4647682 0.5004414 0.5244027 0.5446809 0.7441300 0.7641756 0.7850557 0.8228886 0.8555818 0.8735324 0.8897978 0.9153112 0.9171432 0.9205809 0.9831249 0.9950788 1.0138840 1.0344971 1.1141080 1.1210750 1.1391470 1.1739415 1.1954230 1.2370875 1.2747328 1.2856584 1.4332190 1.4626913 1.4767836 1.5040563 1.5406111 1.5758357 1.6063851 1.6721639 1.7014206 1.7060919 1.7369819 1.7409703 1.7699849 1.7780489 1.8258140 1.8724479 1.8919134 1.9438513 1.9474119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5752.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1760.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 905.828 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.450 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.21429 0.21429 0.16667 528 MATRIX SIZE 952 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841221 -3.4818897 -3.4812363 -3.4790235 -3.4730707 -3.4724522 -2.0988235 -2.0986881 -2.0980420 -2.0979931 -2.0978981 -2.0978917 -2.0978868 -2.0978075 -2.0965445 -2.0965108 -2.0848689 -2.0820800 -1.3152985 -1.2945290 -0.7748355 -0.7679573 -0.7659501 -0.7611129 -0.7610794 -0.7448599 -0.3703022 -0.3085050 0.0118786 0.0365096 0.0492138 0.0514595 0.0617610 0.1124907 0.1389795 0.1861314 0.1979151 0.2063757 0.2214499 0.2621132 0.2756234 0.3471897 0.3588018 0.3710772 0.3746961 0.3837480 0.4648030 0.4997884 0.5240857 0.5465528 0.7417566 0.7699179 0.7893650 0.8263007 0.8544635 0.8679928 0.8799869 0.9172580 0.9183672 0.9220859 0.9600760 0.9872585 1.0231350 1.0435386 1.1190735 1.1222459 1.1405425 1.1735973 1.1992921 1.2347517 1.2843549 1.2993697 1.4351778 1.4506733 1.4768949 1.5076248 1.5457301 1.5652140 1.6105300 1.6695042 1.6831824 1.7049228 1.7272022 1.7317424 1.7601887 1.8070628 1.8339491 1.8455794 1.8958518 1.9285270 1.9576981 1.9821619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 957 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 957 128 allocate hpanel 0.9 MB dimensions 957 128 allocate spanelus 0.9 MB dimensions 957 128 allocate slen 0.9 MB dimensions 957 128 allocate x2 0.9 MB dimensions 957 128 allocate legendre 12.1 MB dimensions 957 13 128 allocate al,bl (row) 0.3 MB dimensions 957 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 957 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4869.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1653.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1062.385 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.496 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.21429 0.21429 0.25000 529 MATRIX SIZE 957 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841224 -3.4818899 -3.4812367 -3.4790236 -3.4730719 -3.4724525 -2.0988226 -2.0986967 -2.0980511 -2.0979953 -2.0979097 -2.0979026 -2.0979019 -2.0978126 -2.0965538 -2.0965215 -2.0848681 -2.0820815 -1.3152988 -1.2945292 -0.7749396 -0.7678224 -0.7659597 -0.7611653 -0.7610710 -0.7448428 -0.3702305 -0.3085847 0.0118283 0.0365021 0.0491788 0.0515415 0.0617295 0.1123424 0.1387914 0.1864409 0.1965901 0.2079228 0.2212905 0.2616124 0.2756255 0.3472785 0.3592044 0.3710693 0.3746831 0.3839696 0.4648631 0.4989014 0.5237569 0.5490733 0.7388797 0.7789193 0.7962125 0.8300399 0.8528482 0.8597921 0.8689079 0.9168972 0.9196387 0.9239565 0.9394123 0.9806605 1.0318402 1.0441450 1.1164123 1.1210388 1.1597578 1.1730048 1.2042780 1.2362359 1.2821985 1.3266775 1.4384164 1.4402477 1.4739459 1.5098501 1.5415353 1.5639087 1.6156722 1.6536647 1.6661648 1.7093685 1.7196861 1.7289297 1.7443157 1.8063726 1.8342621 1.8489563 1.8885157 1.9273776 1.9573035 1.9938453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4793.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1568.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 815.888 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.440 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 2.1 K= 0.21429 0.21429 0.33333 530 MATRIX SIZE 952 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841217 -3.4818896 -3.4812362 -3.4790232 -3.4730706 -3.4724535 -2.0988203 -2.0986904 -2.0980435 -2.0979900 -2.0979025 -2.0979015 -2.0978882 -2.0977957 -2.0965709 -2.0965126 -2.0848667 -2.0820826 -1.3152989 -1.2945288 -0.7750383 -0.7676867 -0.7659669 -0.7612152 -0.7610619 -0.7448258 -0.3701585 -0.3086646 0.0117784 0.0365037 0.0491460 0.0516225 0.0616921 0.1121950 0.1386115 0.1867526 0.1955449 0.2091974 0.2211291 0.2611168 0.2756295 0.3473613 0.3596248 0.3710635 0.3746772 0.3841847 0.4649236 0.4980224 0.5235298 0.5515841 0.7363700 0.7901691 0.8051396 0.8316976 0.8489729 0.8497645 0.8631988 0.9058286 0.9218426 0.9253717 0.9298287 0.9756455 1.0391268 1.0409523 1.1137626 1.1167897 1.1723178 1.1851517 1.2096698 1.2394704 1.2796268 1.3477532 1.4313391 1.4486628 1.4705562 1.5080721 1.5296452 1.5739542 1.6200534 1.6260509 1.6514672 1.7162424 1.7201867 1.7285645 1.7318130 1.7903387 1.8185796 1.8554764 1.8922638 1.9359013 1.9641573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4854.016 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1560.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 571.061 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.023 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.21429 0.21429 0.41667 531 MATRIX SIZE 956 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841220 -3.4818893 -3.4812367 -3.4790237 -3.4730709 -3.4724536 -2.0988226 -2.0987125 -2.0980297 -2.0979865 -2.0979376 -2.0978919 -2.0978815 -2.0977989 -2.0965621 -2.0965222 -2.0848657 -2.0820837 -1.3152989 -1.2945289 -0.7751097 -0.7675899 -0.7659733 -0.7612534 -0.7610570 -0.7448127 -0.3701058 -0.3087233 0.0117389 0.0365080 0.0491229 0.0516791 0.0616601 0.1120864 0.1384814 0.1869819 0.1948804 0.2100249 0.2210142 0.2607495 0.2756314 0.3474232 0.3599309 0.3710520 0.3746634 0.3843234 0.4649696 0.4973825 0.5234120 0.5534191 0.7347398 0.8015523 0.8155459 0.8297969 0.8386412 0.8430071 0.8665318 0.8895567 0.9233916 0.9238060 0.9306354 0.9724279 1.0377356 1.0440315 1.1117800 1.1138325 1.1717415 1.2018761 1.2190273 1.2415977 1.2775057 1.3540800 1.4341241 1.4583705 1.4695089 1.5025286 1.5239693 1.5804964 1.6000188 1.6229748 1.6396511 1.7141427 1.7205232 1.7305354 1.7406895 1.7809749 1.7939767 1.8457768 1.9115164 1.9408232 1.9761743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1478.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 886.176 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.319 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.21429 0.21429 0.50000 532 MATRIX SIZE 950 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4841219 -3.4818889 -3.4812369 -3.4790220 -3.4730706 -3.4724536 -2.0988219 -2.0987086 -2.0980140 -2.0979791 -2.0979175 -2.0978848 -2.0978805 -2.0977906 -2.0965571 -2.0965151 -2.0848654 -2.0820839 -1.3152989 -1.2945285 -0.7751353 -0.7675548 -0.7659716 -0.7612680 -0.7610530 -0.7448070 -0.3700867 -0.3087449 0.0117246 0.0365111 0.0491153 0.0517011 0.0616470 0.1120489 0.1384365 0.1870679 0.1946538 0.2103133 0.2209703 0.2606172 0.2756398 0.3474522 0.3600454 0.3710521 0.3746742 0.3843750 0.4649890 0.4971495 0.5233809 0.5540946 0.7341885 0.8075585 0.8256734 0.8273373 0.8282813 0.8404164 0.8740041 0.8775142 0.9231810 0.9239623 0.9314108 0.9713470 1.0364645 1.0457904 1.1110504 1.1128172 1.1715278 1.2053246 1.2271704 1.2413315 1.2767025 1.3531445 1.4374109 1.4635333 1.4702508 1.4987354 1.5249241 1.5729739 1.5971971 1.6240869 1.6341983 1.7103678 1.7217625 1.7317901 1.7550561 1.7754878 1.7780951 1.8414255 1.9207404 1.9410926 1.9817597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 567.230 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.831 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.25000 0.00000 533 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841359 -3.4816062 -3.4815267 -3.4790148 -3.4730403 -3.4724787 -2.0988066 -2.0986786 -2.0980741 -2.0980079 -2.0979168 -2.0978872 -2.0978622 -2.0977863 -2.0965238 -2.0965190 -2.0845334 -2.0820099 -1.3147540 -1.2959999 -0.7751829 -0.7687697 -0.7666368 -0.7614620 -0.7602243 -0.7452159 -0.3647170 -0.3076198 0.0111971 0.0394619 0.0506622 0.0563627 0.0564896 0.1127092 0.1341080 0.1744520 0.2049444 0.2097966 0.2234791 0.2607784 0.2788331 0.3426361 0.3530405 0.3681784 0.3741236 0.3800268 0.4655305 0.4901955 0.5188629 0.5392877 0.7417542 0.7607054 0.7936430 0.8134970 0.8658171 0.8892149 0.9001822 0.9068296 0.9218162 0.9276991 0.9923621 1.0055902 1.0196505 1.0324744 1.1130994 1.1274838 1.1393598 1.1801008 1.2019503 1.2395812 1.2600839 1.2875900 1.4209306 1.4677542 1.4890688 1.5032997 1.5529327 1.5890944 1.6124819 1.6842236 1.6930269 1.6988433 1.7421780 1.7425559 1.7531483 1.7716560 1.8217883 1.8888731 1.9079436 1.9447326 1.9571785 1.9782191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 910.143 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.125 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.21429 0.25000 0.08333 534 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841370 -3.4816066 -3.4815262 -3.4790150 -3.4730402 -3.4724803 -2.0988053 -2.0986839 -2.0980701 -2.0980104 -2.0979066 -2.0978975 -2.0978826 -2.0977912 -2.0965395 -2.0965319 -2.0845327 -2.0820105 -1.3147541 -1.2960001 -0.7752112 -0.7687371 -0.7666367 -0.7614706 -0.7602248 -0.7452159 -0.3646901 -0.3076506 0.0111694 0.0394836 0.0506541 0.0563232 0.0565203 0.1126567 0.1341211 0.1745014 0.2045328 0.2102510 0.2234386 0.2606437 0.2788330 0.3426566 0.3531264 0.3681758 0.3741161 0.3800719 0.4655353 0.4900202 0.5188015 0.5398079 0.7410013 0.7625704 0.7950680 0.8150857 0.8653780 0.8866246 0.8945869 0.9095392 0.9215477 0.9294518 0.9814095 1.0056602 1.0147820 1.0433872 1.1158142 1.1262918 1.1411840 1.1809999 1.2016565 1.2357063 1.2715716 1.2877001 1.4220932 1.4647789 1.4861974 1.5050272 1.5540829 1.5852571 1.6143404 1.6812565 1.6880737 1.7000864 1.7322622 1.7344721 1.7662790 1.7803999 1.8227901 1.8872878 1.8951958 1.9385909 1.9548461 1.9743450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 581.408 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.154 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.25000 0.16667 535 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841371 -3.4816062 -3.4815263 -3.4790151 -3.4730396 -3.4724803 -2.0988049 -2.0986795 -2.0980629 -2.0980106 -2.0979055 -2.0978937 -2.0978840 -2.0977982 -2.0965404 -2.0965066 -2.0845317 -2.0820110 -1.3147541 -1.2960001 -0.7752843 -0.7686481 -0.7666328 -0.7614923 -0.7602240 -0.7452098 -0.3646150 -0.3077343 0.0110959 0.0395457 0.0506377 0.0562205 0.0565966 0.1125163 0.1341645 0.1746389 0.2036471 0.2112660 0.2233381 0.2602798 0.2788327 0.3427395 0.3533602 0.3681714 0.3741019 0.3802036 0.4655724 0.4895560 0.5186480 0.5412381 0.7391934 0.7680116 0.7993049 0.8191029 0.8641375 0.8802634 0.8835802 0.9125408 0.9210619 0.9329920 0.9626756 0.9942502 1.0217047 1.0514586 1.1212169 1.1243553 1.1498665 1.1834904 1.2019642 1.2330236 1.2813482 1.3005415 1.4256572 1.4556454 1.4807887 1.5082439 1.5548252 1.5777912 1.6190941 1.6695117 1.6767227 1.7045490 1.7208077 1.7296962 1.7648788 1.8033910 1.8303669 1.8594216 1.8910801 1.9219746 1.9588782 1.9712101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1532.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 1030.941 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.205 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.21429 0.25000 0.25000 536 MATRIX SIZE 956 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841376 -3.4816064 -3.4815266 -3.4790155 -3.4730409 -3.4724804 -2.0988072 -2.0986866 -2.0980706 -2.0980136 -2.0979181 -2.0979078 -2.0978979 -2.0978077 -2.0965512 -2.0965187 -2.0845309 -2.0820125 -1.3147545 -1.2960002 -0.7753826 -0.7685334 -0.7666283 -0.7615279 -0.7602229 -0.7452033 -0.3645122 -0.3078493 0.0109946 0.0396345 0.0506143 0.0560756 0.0566941 0.1123241 0.1342319 0.1748222 0.2027104 0.2123701 0.2231981 0.2597791 0.2788304 0.3428467 0.3536782 0.3681637 0.3740786 0.3803635 0.4656237 0.4889196 0.5184551 0.5432022 0.7372104 0.7765247 0.8061448 0.8236195 0.8615971 0.8718696 0.8721079 0.9104861 0.9226794 0.9364485 0.9449621 0.9847961 1.0258936 1.0539833 1.1162319 1.1286789 1.1695847 1.1869344 1.2042999 1.2335929 1.2789285 1.3275393 1.4299185 1.4441108 1.4761794 1.5102862 1.5480000 1.5772487 1.6233587 1.6484724 1.6649509 1.7079929 1.7168278 1.7311950 1.7521162 1.8200235 1.8323939 1.8407376 1.8815504 1.9172811 1.9501372 1.9889205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 567.713 Mflops Seclr4(Backtransform (CPU)) : 0.030 685.837 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.25000 0.33333 537 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841370 -3.4816064 -3.4815261 -3.4790148 -3.4730396 -3.4724817 -2.0988032 -2.0986832 -2.0980626 -2.0980046 -2.0979146 -2.0979047 -2.0978838 -2.0977962 -2.0965640 -2.0965107 -2.0845296 -2.0820136 -1.3147546 -1.2959998 -0.7754762 -0.7684217 -0.7666177 -0.7615618 -0.7602193 -0.7451967 -0.3644087 -0.3079645 0.0108953 0.0397334 0.0505905 0.0559218 0.0567912 0.1121337 0.1343098 0.1750010 0.2019407 0.2133165 0.2230589 0.2592843 0.2788337 0.3429485 0.3540086 0.3681592 0.3740720 0.3805239 0.4656829 0.4882870 0.5182885 0.5451880 0.7357593 0.7871724 0.8149684 0.8263211 0.8544193 0.8622033 0.8675879 0.9015506 0.9258879 0.9333770 0.9393208 0.9776017 1.0257024 1.0565602 1.1110995 1.1301131 1.1831672 1.2007958 1.2080090 1.2367015 1.2754630 1.3488742 1.4267511 1.4448947 1.4745588 1.5090159 1.5376269 1.5815838 1.6156913 1.6318178 1.6543049 1.7114008 1.7187448 1.7310189 1.7481768 1.8044360 1.8163388 1.8482418 1.8816994 1.9190799 1.9567610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4108.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1627.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 572.339 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.184 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.25000 0.41667 538 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841372 -3.4816057 -3.4815264 -3.4790154 -3.4730396 -3.4724817 -2.0988085 -2.0986901 -2.0980554 -2.0980057 -2.0979475 -2.0979046 -2.0978682 -2.0977988 -2.0965569 -2.0965084 -2.0845288 -2.0820145 -1.3147546 -1.2960000 -0.7755438 -0.7683434 -0.7666114 -0.7615874 -0.7602182 -0.7451916 -0.3643328 -0.3080493 0.0108224 0.0398096 0.0505740 0.0558016 0.0568613 0.1119936 0.1343715 0.1751275 0.2014419 0.2139420 0.2229608 0.2589209 0.2788316 0.3430266 0.3542511 0.3681506 0.3740565 0.3806301 0.4657277 0.4878274 0.5181789 0.5466484 0.7350256 0.7980991 0.8211394 0.8294433 0.8464779 0.8518118 0.8689950 0.8905818 0.9251228 0.9317400 0.9407671 0.9728379 1.0236545 1.0594493 1.1075256 1.1304314 1.1845777 1.2107531 1.2202102 1.2432753 1.2726494 1.3522972 1.4309251 1.4493002 1.4792414 1.5047451 1.5311644 1.5727304 1.6042868 1.6299064 1.6461008 1.7119935 1.7169417 1.7394443 1.7556335 1.7885964 1.7951742 1.8398865 1.8977945 1.9220829 1.9667022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4793.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1540.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 581.011 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.460 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.21429 0.25000 0.50000 539 MATRIX SIZE 952 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841372 -3.4816057 -3.4815262 -3.4790153 -3.4730394 -3.4724817 -2.0988130 -2.0986828 -2.0980484 -2.0980050 -2.0979500 -2.0978981 -2.0978711 -2.0978019 -2.0965567 -2.0965163 -2.0845284 -2.0820148 -1.3147546 -1.2960001 -0.7755683 -0.7683142 -0.7666094 -0.7615979 -0.7602177 -0.7451892 -0.3643050 -0.3080800 0.0107960 0.0398386 0.0505685 0.0557557 0.0568867 0.1119427 0.1343956 0.1751727 0.2012694 0.2141609 0.2229232 0.2587887 0.2788322 0.3430558 0.3543442 0.3681499 0.3740513 0.3806666 0.4657435 0.4876583 0.5181411 0.5471857 0.7348294 0.8041751 0.8194835 0.8400813 0.8401057 0.8436289 0.8710022 0.8850683 0.9237187 0.9328679 0.9411253 0.9711475 1.0226470 1.0606955 1.1062377 1.1304810 1.1847247 1.2118510 1.2261200 1.2491429 1.2714792 1.3486561 1.4371200 1.4496279 1.4847647 1.5019732 1.5304547 1.5594291 1.6058562 1.6288215 1.6430059 1.7089484 1.7175455 1.7513463 1.7606908 1.7780569 1.7834294 1.8354737 1.9063689 1.9221816 1.9708054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5643.937 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1763.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 861.670 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.831 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.21429 0.28571 0.00000 540 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841200 -3.4818180 -3.4813220 -3.4790389 -3.4730058 -3.4725103 -2.0987807 -2.0986718 -2.0980773 -2.0980321 -2.0979110 -2.0979032 -2.0978709 -2.0977844 -2.0965193 -2.0965138 -2.0841799 -2.0819568 -1.3140967 -1.2975872 -0.7753852 -0.7696052 -0.7669945 -0.7620514 -0.7593243 -0.7458336 -0.3585292 -0.3071826 0.0109779 0.0421831 0.0499112 0.0530854 0.0619582 0.1120796 0.1288538 0.1627598 0.2107227 0.2162575 0.2252169 0.2586107 0.2826063 0.3363910 0.3495745 0.3650093 0.3738229 0.3759367 0.4664237 0.4806740 0.5129909 0.5350970 0.7396059 0.7605350 0.8028985 0.8059099 0.8732274 0.8978487 0.8992287 0.9040480 0.9289559 0.9343973 0.9854129 1.0042776 1.0439841 1.0446111 1.1153408 1.1287512 1.1380923 1.1780618 1.2221596 1.2446529 1.2587939 1.2938209 1.4009145 1.4573299 1.4928611 1.4994896 1.5854778 1.5998846 1.6274047 1.6734828 1.6758343 1.6988194 1.7370418 1.7370968 1.7617011 1.7739359 1.8263380 1.8955526 1.9173259 1.9358544 1.9402727 1.9546999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7190.012 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1659.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 991.726 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.450 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.21429 0.28571 0.08333 541 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841200 -3.4818177 -3.4813224 -3.4790394 -3.4730061 -3.4725119 -2.0987863 -2.0986719 -2.0980870 -2.0980329 -2.0979260 -2.0979076 -2.0978820 -2.0978019 -2.0965387 -2.0965287 -2.0841798 -2.0819573 -1.3140966 -1.2975874 -0.7754108 -0.7695821 -0.7669896 -0.7620579 -0.7593256 -0.7458361 -0.3584952 -0.3072195 0.0109271 0.0422262 0.0498854 0.0530390 0.0619850 0.1120215 0.1289493 0.1627878 0.2105381 0.2164600 0.2251843 0.2584851 0.2826056 0.3364220 0.3496271 0.3650059 0.3738070 0.3759691 0.4664280 0.4805729 0.5129452 0.5354740 0.7391438 0.7622059 0.8041985 0.8076019 0.8728050 0.8925354 0.8962804 0.9074815 0.9264127 0.9375999 0.9785415 1.0073491 1.0262846 1.0599894 1.1170172 1.1268376 1.1435982 1.1794777 1.2213434 1.2406857 1.2688399 1.2942057 1.4032786 1.4560145 1.4888258 1.5010527 1.5812641 1.5992050 1.6296058 1.6691218 1.6735457 1.6994845 1.7247440 1.7415220 1.7656438 1.7856385 1.8240473 1.8918122 1.9079555 1.9251838 1.9385402 1.9561563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1553.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 749.711 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.390 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.21429 0.28571 0.16667 542 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841194 -3.4818176 -3.4813225 -3.4790385 -3.4730054 -3.4725119 -2.0987840 -2.0986692 -2.0980807 -2.0980238 -2.0979224 -2.0979003 -2.0978825 -2.0977928 -2.0965349 -2.0965163 -2.0841789 -2.0819579 -1.3140966 -1.2975870 -0.7754788 -0.7695142 -0.7669697 -0.7620709 -0.7593250 -0.7458369 -0.3584007 -0.3073198 0.0107932 0.0423505 0.0498054 0.0529198 0.0620611 0.1118665 0.1292178 0.1628625 0.2100784 0.2169722 0.2251051 0.2581445 0.2826077 0.3365278 0.3497800 0.3650035 0.3737856 0.3760648 0.4664571 0.4803022 0.5128211 0.5365104 0.7381554 0.7670824 0.8082234 0.8117704 0.8716363 0.8832928 0.8883285 0.9125302 0.9212612 0.9429660 0.9657635 1.0053058 1.0152372 1.0682039 1.1208683 1.1242161 1.1589043 1.1840814 1.2198808 1.2378733 1.2780254 1.3046461 1.4095092 1.4509437 1.4810454 1.5035272 1.5707167 1.5979614 1.6342130 1.6558022 1.6679676 1.6999630 1.7164613 1.7421710 1.7682290 1.8057506 1.8253614 1.8771296 1.8851058 1.9104149 1.9400652 1.9661234 1.9998834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 569.780 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.354 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.28571 0.25000 543 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841195 -3.4818168 -3.4813228 -3.4790386 -3.4730055 -3.4725118 -2.0987897 -2.0986661 -2.0980780 -2.0980257 -2.0979214 -2.0979023 -2.0978801 -2.0978055 -2.0965365 -2.0965084 -2.0841780 -2.0819592 -1.3140965 -1.2975871 -0.7755689 -0.7694282 -0.7669432 -0.7620917 -0.7593274 -0.7458381 -0.3582710 -0.3074574 0.0106123 0.0425326 0.0496713 0.0527619 0.0621642 0.1116537 0.1295953 0.1629552 0.2095215 0.2175883 0.2250008 0.2576807 0.2826080 0.3366711 0.3499969 0.3650002 0.3737529 0.3761831 0.4664947 0.4799337 0.5126515 0.5379253 0.7373840 0.7747047 0.8141347 0.8171135 0.8686756 0.8726103 0.8803568 0.9109327 0.9194993 0.9471959 0.9542701 0.9934073 1.0134355 1.0720891 1.1138534 1.1326400 1.1757454 1.1967474 1.2189888 1.2374039 1.2754445 1.3292480 1.4159623 1.4418819 1.4755272 1.5057660 1.5576178 1.5976026 1.6265293 1.6467989 1.6607715 1.6981544 1.7156086 1.7431558 1.7621108 1.8187045 1.8362301 1.8544245 1.8710634 1.8992319 1.9456398 1.9743942 1.9942149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4793.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1568.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 668.838 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.450 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.21429 0.28571 0.33333 544 MATRIX SIZE 952 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841202 -3.4818168 -3.4813225 -3.4790390 -3.4730052 -3.4725135 -2.0987897 -2.0986668 -2.0980821 -2.0980278 -2.0979427 -2.0979117 -2.0978725 -2.0978066 -2.0965511 -2.0965032 -2.0841771 -2.0819604 -1.3140971 -1.2975872 -0.7756556 -0.7693484 -0.7669154 -0.7621138 -0.7593292 -0.7458409 -0.3581405 -0.3075958 0.0104343 0.0427336 0.0495028 0.0526102 0.0622673 0.1114408 0.1299857 0.1630380 0.2090183 0.2181450 0.2249033 0.2572194 0.2826018 0.3368098 0.3502092 0.3649947 0.3737252 0.3762933 0.4665328 0.4795645 0.5124832 0.5393370 0.7372667 0.7842268 0.8170783 0.8256297 0.8581479 0.8694719 0.8732079 0.9004841 0.9240248 0.9417645 0.9544367 0.9830347 1.0105429 1.0759248 1.1073754 1.1385139 1.1837768 1.2179430 1.2219610 1.2395515 1.2707063 1.3502795 1.4151614 1.4396651 1.4759300 1.5065447 1.5457866 1.5886161 1.6127839 1.6442249 1.6538835 1.6983026 1.7173386 1.7367399 1.7666527 1.8096270 1.8348446 1.8484788 1.8709312 1.8921857 1.9557750 1.9793257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1508.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 564.916 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.125 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.21429 0.28571 0.41667 545 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841199 -3.4818167 -3.4813224 -3.4790393 -3.4730050 -3.4725131 -2.0987902 -2.0986768 -2.0980776 -2.0980276 -2.0979466 -2.0979119 -2.0978633 -2.0978031 -2.0965522 -2.0965033 -2.0841763 -2.0819613 -1.3140970 -1.2975871 -0.7757185 -0.7692912 -0.7668924 -0.7621298 -0.7593302 -0.7458420 -0.3580444 -0.3076976 0.0103069 0.0428950 0.0493550 0.0525067 0.0623429 0.1112853 0.1302826 0.1630919 0.2086733 0.2185243 0.2248375 0.2568801 0.2826010 0.3369163 0.3503732 0.3649894 0.3737059 0.3763687 0.4665675 0.4792958 0.5123614 0.5403693 0.7376233 0.7940602 0.8154102 0.8365382 0.8496240 0.8625768 0.8709009 0.8915578 0.9281194 0.9352816 0.9577020 0.9757256 1.0076783 1.0797745 1.1023740 1.1416814 1.1874533 1.2189730 1.2332712 1.2556936 1.2670806 1.3501448 1.4213017 1.4411410 1.4843114 1.5052865 1.5378400 1.5627424 1.6154686 1.6382036 1.6498557 1.7005048 1.7105926 1.7415091 1.7778759 1.7958365 1.8154674 1.8454532 1.8816646 1.8923207 1.9646815 1.9918713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1578.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 751.732 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.229 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.28571 0.50000 546 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841201 -3.4818169 -3.4813226 -3.4790393 -3.4730049 -3.4725135 -2.0987953 -2.0986817 -2.0980771 -2.0980278 -2.0979608 -2.0979065 -2.0978752 -2.0978019 -2.0965504 -2.0965168 -2.0841760 -2.0819618 -1.3140971 -1.2975873 -0.7757418 -0.7692714 -0.7668853 -0.7621371 -0.7593308 -0.7458421 -0.3580093 -0.3077349 0.0102601 0.0429573 0.0492945 0.0524698 0.0623698 0.1112289 0.1303926 0.1631103 0.2085504 0.2186566 0.2248130 0.2567557 0.2825999 0.3369526 0.3504323 0.3649857 0.3737007 0.3763932 0.4665800 0.4791958 0.5123165 0.5407448 0.7378545 0.7996650 0.8126607 0.8427973 0.8507543 0.8527389 0.8709882 0.8883330 0.9310626 0.9315840 0.9591581 0.9728220 1.0065224 1.0815911 1.1002712 1.1426684 1.1886117 1.2192487 1.2342959 1.2653400 1.2691801 1.3425164 1.4323717 1.4368054 1.4931059 1.5039348 1.5350792 1.5469703 1.6192458 1.6338522 1.6488319 1.7022990 1.7052881 1.7472532 1.7861913 1.7936550 1.7988577 1.8426086 1.8892767 1.8909310 1.9679699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 560.822 Mflops Seclr4(Backtransform (CPU)) : 0.090 227.735 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.32143 0.00000 547 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840705 -3.4821052 -3.4810424 -3.4790933 -3.4729680 -3.4725455 -2.0987559 -2.0986561 -2.0980971 -2.0980286 -2.0979261 -2.0979143 -2.0978622 -2.0977834 -2.0965117 -2.0965013 -2.0838235 -2.0819278 -1.3133176 -1.2992515 -0.7753358 -0.7703577 -0.7672414 -0.7628114 -0.7583731 -0.7466966 -0.3519693 -0.3072931 0.0113019 0.0446186 0.0450192 0.0538246 0.0676774 0.1107913 0.1238685 0.1516020 0.2167832 0.2226473 0.2272749 0.2563265 0.2867450 0.3296137 0.3472834 0.3617968 0.3714187 0.3733886 0.4666634 0.4727158 0.5078761 0.5308573 0.7392306 0.7612319 0.8002110 0.8098240 0.8772787 0.8965548 0.8978784 0.9064696 0.9369269 0.9401554 0.9814802 1.0054246 1.0534309 1.0698128 1.1183382 1.1262298 1.1374324 1.1755619 1.2438869 1.2523529 1.2606337 1.3081459 1.3798518 1.4443014 1.4832774 1.5012449 1.6022223 1.6196176 1.6471411 1.6527654 1.6695394 1.6912251 1.7359443 1.7379783 1.7735314 1.7835902 1.8260055 1.8764123 1.9035977 1.9233218 1.9424601 1.9463563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 707.802 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.154 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.32143 0.08333 548 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840702 -3.4821051 -3.4810422 -3.4790940 -3.4729684 -3.4725468 -2.0987628 -2.0986601 -2.0980959 -2.0980399 -2.0979371 -2.0979127 -2.0978677 -2.0977951 -2.0965328 -2.0965237 -2.0838235 -2.0819282 -1.3133175 -1.2992520 -0.7753587 -0.7703407 -0.7672329 -0.7628149 -0.7583760 -0.7467004 -0.3519303 -0.3073317 0.0112214 0.0444571 0.0451636 0.0537977 0.0677022 0.1107347 0.1240461 0.1516275 0.2167212 0.2226836 0.2272596 0.2562160 0.2867453 0.3296456 0.3473148 0.3617934 0.3714372 0.3733752 0.4666584 0.4726720 0.5078189 0.5311238 0.7390908 0.7627177 0.8017977 0.8109923 0.8768183 0.8924476 0.8959499 0.9081752 0.9330169 0.9446000 0.9779460 1.0058419 1.0387486 1.0798849 1.1174982 1.1267545 1.1444410 1.1774539 1.2432258 1.2490140 1.2690195 1.3074767 1.3839284 1.4440033 1.4814583 1.5003360 1.5932133 1.6211594 1.6479087 1.6515303 1.6689501 1.6915980 1.7196552 1.7517792 1.7737691 1.7923770 1.8247634 1.8677523 1.9019365 1.9210048 1.9300944 1.9482423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 565.924 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.831 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.21429 0.32143 0.16667 549 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840702 -3.4821050 -3.4810420 -3.4790946 -3.4729677 -3.4725465 -2.0987666 -2.0986617 -2.0981008 -2.0980477 -2.0979429 -2.0979138 -2.0978735 -2.0977955 -2.0965302 -2.0965114 -2.0838228 -2.0819291 -1.3133174 -1.2992519 -0.7754195 -0.7702933 -0.7672067 -0.7628203 -0.7583800 -0.7467055 -0.3518223 -0.3074366 0.0110053 0.0441925 0.0453762 0.0537309 0.0677707 0.1105818 0.1245389 0.1516898 0.2165475 0.2227854 0.2272273 0.2559178 0.2867428 0.3297509 0.3474201 0.3617916 0.3714965 0.3733449 0.4666411 0.4725483 0.5076667 0.5318381 0.7390064 0.7670302 0.8058658 0.8144125 0.8753733 0.8838626 0.8901714 0.9115597 0.9271782 0.9509897 0.9698827 1.0052309 1.0190338 1.0863253 1.1196325 1.1252559 1.1632910 1.1837798 1.2416190 1.2470374 1.2786342 1.3126430 1.3937471 1.4418210 1.4765325 1.4992153 1.5765623 1.6210780 1.6360504 1.6545955 1.6681813 1.6937047 1.7087021 1.7555683 1.7756195 1.8079018 1.8277941 1.8522503 1.8897267 1.9059404 1.9253714 1.9568663 1.9990721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4748.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 769.973 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.354 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.21429 0.32143 0.25000 550 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840699 -3.4821051 -3.4810420 -3.4790941 -3.4729682 -3.4725465 -2.0987693 -2.0986541 -2.0980977 -2.0980471 -2.0979369 -2.0979124 -2.0978736 -2.0977994 -2.0965331 -2.0965047 -2.0838221 -2.0819298 -1.3133175 -1.2992517 -0.7755008 -0.7702273 -0.7671687 -0.7628286 -0.7583854 -0.7467137 -0.3516736 -0.3075805 0.0107165 0.0439389 0.0455475 0.0536433 0.0678653 0.1103752 0.1252312 0.1517610 0.2162966 0.2229163 0.2271955 0.2555122 0.2867425 0.3298959 0.3475639 0.3617900 0.3715771 0.3733107 0.4666253 0.4723765 0.5074662 0.5327875 0.7395223 0.7737367 0.8102079 0.8202004 0.8704252 0.8749694 0.8847185 0.9126860 0.9218256 0.9564631 0.9614793 1.0012463 1.0031003 1.0884461 1.1154623 1.1322023 1.1755883 1.2044759 1.2403755 1.2461475 1.2780072 1.3323233 1.4033191 1.4354679 1.4732549 1.4997593 1.5595942 1.6093320 1.6254593 1.6534237 1.6698336 1.6901477 1.7093723 1.7525145 1.7696719 1.8164399 1.8414302 1.8442226 1.8759316 1.8880305 1.9351924 1.9604073 1.9865125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4044.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1544.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 552.376 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.508 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.21429 0.32143 0.33333 551 MATRIX SIZE 947 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840702 -3.4821041 -3.4810417 -3.4790943 -3.4729673 -3.4725477 -2.0987657 -2.0986463 -2.0980900 -2.0980488 -2.0979385 -2.0979151 -2.0978513 -2.0978097 -2.0965451 -2.0964932 -2.0838211 -2.0819308 -1.3133179 -1.2992518 -0.7755789 -0.7701679 -0.7671304 -0.7628376 -0.7583905 -0.7467231 -0.3515238 -0.3077254 0.0104349 0.0437308 0.0456631 0.0535571 0.0679605 0.1101683 0.1259450 0.1518138 0.2160313 0.2230410 0.2271852 0.2551089 0.2867420 0.3300385 0.3477107 0.3617923 0.3716623 0.3732690 0.4666118 0.4722060 0.5072708 0.5337105 0.7408052 0.7820687 0.8119176 0.8283726 0.8597565 0.8706164 0.8815255 0.9058237 0.9230227 0.9503925 0.9646034 0.9887726 0.9983440 1.0906452 1.1104825 1.1392542 1.1797573 1.2315374 1.2444624 1.2451681 1.2739751 1.3528093 1.4032014 1.4335127 1.4762189 1.5020373 1.5444326 1.5822003 1.6271233 1.6481446 1.6683594 1.6873815 1.7113260 1.7411228 1.7732960 1.8085957 1.8480110 1.8538725 1.8655427 1.8793073 1.9473609 1.9601367 1.9876373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 890.282 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.354 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.21429 0.32143 0.41667 552 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840704 -3.4821043 -3.4810418 -3.4790945 -3.4729673 -3.4725481 -2.0987645 -2.0986586 -2.0980945 -2.0980516 -2.0979533 -2.0979195 -2.0978600 -2.0978030 -2.0965440 -2.0964989 -2.0838205 -2.0819318 -1.3133180 -1.2992518 -0.7756363 -0.7701268 -0.7671010 -0.7628450 -0.7583939 -0.7467293 -0.3514136 -0.3078324 0.0102321 0.0435914 0.0457247 0.0534965 0.0680300 0.1100174 0.1264825 0.1518393 0.2158304 0.2231238 0.2271889 0.2548122 0.2867399 0.3301431 0.3478169 0.3617881 0.3717239 0.3732329 0.4666062 0.4720790 0.5071327 0.5343643 0.7422872 0.7906069 0.8100477 0.8365265 0.8530358 0.8644156 0.8812803 0.8977651 0.9261892 0.9433289 0.9696536 0.9799575 0.9946153 1.0933315 1.1063718 1.1436608 1.1821419 1.2358130 1.2435385 1.2695155 1.2745898 1.3494315 1.4085145 1.4369683 1.4851155 1.5049198 1.5330450 1.5540897 1.6310865 1.6422831 1.6638664 1.6891759 1.7029125 1.7404511 1.7780628 1.8040864 1.8409984 1.8522952 1.8671856 1.8800792 1.9570901 1.9736861 1.9866397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3549.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 579.572 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.949 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.32143 0.50000 553 MATRIX SIZE 948 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840699 -3.4821040 -3.4810418 -3.4790944 -3.4729676 -3.4725481 -2.0987576 -2.0986538 -2.0980962 -2.0980515 -2.0979606 -2.0979245 -2.0978550 -2.0977942 -2.0965507 -2.0965100 -2.0838202 -2.0819319 -1.3133180 -1.2992517 -0.7756567 -0.7701118 -0.7670888 -0.7628478 -0.7583945 -0.7467314 -0.3513729 -0.3078716 0.0101593 0.0435429 0.0457438 0.0534752 0.0680557 0.1099626 0.1266830 0.1518463 0.2157556 0.2231520 0.2271941 0.2547046 0.2867399 0.3301808 0.3478566 0.3617896 0.3717465 0.3732201 0.4666094 0.4720330 0.5070821 0.5345997 0.7429628 0.7953973 0.8075763 0.8392158 0.8562826 0.8566621 0.8819298 0.8942573 0.9279030 0.9402364 0.9728107 0.9757626 0.9930521 1.0948477 1.1044589 1.1451012 1.1830381 1.2360647 1.2427277 1.2695381 1.2934604 1.3354284 1.4169321 1.4370278 1.4938588 1.5044275 1.5323677 1.5359239 1.6347562 1.6381366 1.6620518 1.6914287 1.6962242 1.7425077 1.7783713 1.8079071 1.8306227 1.8521888 1.8679322 1.8823469 1.9681755 1.9740032 1.9868651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 897.292 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.154 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.21429 0.35714 0.00000 554 MATRIX SIZE 949 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839887 -3.4823862 -3.4807686 -3.4791796 -3.4729285 -3.4725849 -2.0987289 -2.0986583 -2.0981093 -2.0980498 -2.0979443 -2.0979258 -2.0978579 -2.0978059 -2.0965310 -2.0965290 -2.0834756 -2.0819306 -1.3124105 -1.3009553 -0.7750564 -0.7709447 -0.7674605 -0.7636971 -0.7573719 -0.7477550 -0.3452235 -0.3081215 0.0122009 0.0398901 0.0467653 0.0545796 0.0735050 0.1088557 0.1196052 0.1414795 0.2226351 0.2265966 0.2317191 0.2541999 0.2909319 0.3230333 0.3457773 0.3587991 0.3668065 0.3724441 0.4656499 0.4664627 0.5045270 0.5264656 0.7404805 0.7617015 0.7974643 0.8137461 0.8781303 0.8938769 0.8986180 0.9058335 0.9358123 0.9527271 0.9832692 1.0086544 1.0598140 1.0880591 1.1211994 1.1240333 1.1388475 1.1717181 1.2574961 1.2577579 1.2739915 1.3319997 1.3647479 1.4298672 1.4773173 1.4958987 1.5960472 1.6283274 1.6478067 1.6637909 1.6708985 1.6786723 1.7400664 1.7432169 1.7878340 1.7914413 1.8079244 1.8764737 1.8804072 1.8975798 1.9517863 1.9573645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4044.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1544.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 560.580 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.185 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.35714 0.08333 555 MATRIX SIZE 947 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839890 -3.4823860 -3.4807682 -3.4791801 -3.4729273 -3.4725845 -2.0987314 -2.0986614 -2.0981095 -2.0980521 -2.0979504 -2.0979218 -2.0978636 -2.0977969 -2.0965191 -2.0965023 -2.0834755 -2.0819308 -1.3124103 -1.3009555 -0.7750756 -0.7709330 -0.7674487 -0.7636958 -0.7573745 -0.7477569 -0.3451819 -0.3081561 0.0120840 0.0397255 0.0468837 0.0545637 0.0735254 0.1088084 0.1198509 0.1415221 0.2226288 0.2265640 0.2316937 0.2541109 0.2909330 0.3230679 0.3458079 0.3588016 0.3668260 0.3724288 0.4656086 0.4664514 0.5044636 0.5266393 0.7406795 0.7630863 0.7988432 0.8146557 0.8772069 0.8928541 0.8956293 0.9059362 0.9359673 0.9542817 0.9813531 1.0072649 1.0455612 1.0958848 1.1158430 1.1308531 1.1451418 1.1739970 1.2551887 1.2600187 1.2780431 1.3291522 1.3712356 1.4306641 1.4757718 1.4947619 1.5888862 1.6261348 1.6459801 1.6642758 1.6731842 1.6785668 1.7240861 1.7569262 1.7853579 1.8010159 1.8076443 1.8611368 1.8861731 1.8947332 1.9433700 1.9597982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1506.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 929.927 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.217 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.21429 0.35714 0.16667 556 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839886 -3.4823858 -3.4807678 -3.4791800 -3.4729277 -3.4725844 -2.0987310 -2.0986481 -2.0981067 -2.0980528 -2.0979487 -2.0979229 -2.0978636 -2.0977964 -2.0965205 -2.0965077 -2.0834749 -2.0819313 -1.3124102 -1.3009554 -0.7751293 -0.7708981 -0.7674177 -0.7636932 -0.7573800 -0.7477668 -0.3450681 -0.3082518 0.0117700 0.0392961 0.0471797 0.0545207 0.0735813 0.1086814 0.1205351 0.1416297 0.2226008 0.2264730 0.2316223 0.2538671 0.2909396 0.3231557 0.3458850 0.3588104 0.3668672 0.3723996 0.4655073 0.4664088 0.5042988 0.5270984 0.7414833 0.7670361 0.8023760 0.8172954 0.8740825 0.8867711 0.8920611 0.9062676 0.9355298 0.9585385 0.9759809 1.0024919 1.0246739 1.0969512 1.1182967 1.1327959 1.1630688 1.1829546 1.2526821 1.2609650 1.2884948 1.3281133 1.3843969 1.4316896 1.4719421 1.4924873 1.5730111 1.6160070 1.6429741 1.6612127 1.6762732 1.6847286 1.7088517 1.7599141 1.7851216 1.8104421 1.8143677 1.8442760 1.8778167 1.9007126 1.9295370 1.9623711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1524.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 550.780 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.955 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.21429 0.35714 0.25000 557 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839887 -3.4823855 -3.4807675 -3.4791800 -3.4729281 -3.4725840 -2.0987155 -2.0986390 -2.0980996 -2.0980459 -2.0979449 -2.0979198 -2.0978572 -2.0978025 -2.0965179 -2.0964988 -2.0834740 -2.0819320 -1.3124103 -1.3009550 -0.7751992 -0.7708522 -0.7673742 -0.7636892 -0.7573886 -0.7477794 -0.3449117 -0.3083837 0.0113511 0.0387459 0.0475389 0.0544638 0.0736577 0.1085077 0.1214942 0.1417538 0.2225413 0.2263497 0.2315415 0.2535332 0.2909448 0.3232759 0.3459929 0.3588238 0.3669264 0.3723559 0.4653754 0.4663472 0.5040877 0.5276857 0.7432564 0.7730586 0.8062054 0.8215897 0.8676527 0.8784693 0.8904052 0.9068792 0.9335372 0.9643056 0.9680773 0.9927024 1.0098017 1.0934021 1.1231287 1.1343200 1.1714001 1.2079951 1.2501083 1.2609389 1.2963971 1.3392589 1.3959496 1.4291011 1.4711340 1.4912505 1.5547720 1.5962871 1.6416289 1.6574999 1.6775644 1.6924953 1.6970400 1.7529858 1.7723946 1.8115821 1.8251488 1.8514886 1.8660781 1.9151576 1.9203181 1.9565402 1.9973778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1534.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 511.460 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.628 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.21429 0.35714 0.33333 558 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839888 -3.4823856 -3.4807677 -3.4791808 -3.4729272 -3.4725846 -2.0987210 -2.0986410 -2.0981005 -2.0980683 -2.0979515 -2.0979237 -2.0978468 -2.0978041 -2.0965162 -2.0964884 -2.0834733 -2.0819328 -1.3124104 -1.3009554 -0.7752691 -0.7708118 -0.7673301 -0.7636863 -0.7573985 -0.7477930 -0.3447540 -0.3085169 0.0109429 0.0382247 0.0478578 0.0544059 0.0737342 0.1083336 0.1224837 0.1418478 0.2224540 0.2262269 0.2314795 0.2532018 0.2909459 0.3233930 0.3460988 0.3588314 0.3669864 0.3723127 0.4652541 0.4662775 0.5038883 0.5282332 0.7458726 0.7803990 0.8078172 0.8272474 0.8592544 0.8712971 0.8907068 0.9073627 0.9299076 0.9589417 0.9706030 0.9809471 1.0017462 1.0911637 1.1248022 1.1374900 1.1740543 1.2322477 1.2529452 1.2631367 1.2987681 1.3581395 1.3952792 1.4287611 1.4771874 1.4936461 1.5360180 1.5717028 1.6418607 1.6528208 1.6788375 1.6859310 1.6988658 1.7366440 1.7632786 1.8099300 1.8287340 1.8645225 1.8695364 1.9125047 1.9303986 1.9519689 1.9895025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1597.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 572.989 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.068 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.35714 0.41667 559 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839884 -3.4823853 -3.4807678 -3.4791805 -3.4729276 -3.4725854 -2.0987196 -2.0986478 -2.0981047 -2.0980661 -2.0979521 -2.0979226 -2.0978540 -2.0978046 -2.0965338 -2.0964997 -2.0834729 -2.0819336 -1.3124108 -1.3009556 -0.7753189 -0.7707831 -0.7672976 -0.7636869 -0.7574039 -0.7478037 -0.3446378 -0.3086153 0.0106504 0.0378577 0.0480704 0.0543642 0.0737912 0.1082084 0.1232320 0.1418956 0.2223724 0.2261360 0.2314453 0.2529618 0.2909510 0.3234786 0.3461758 0.3588373 0.3670287 0.3722769 0.4651739 0.4662236 0.5037464 0.5286082 0.7484370 0.7877051 0.8063150 0.8320052 0.8545528 0.8642835 0.8932157 0.9068135 0.9259445 0.9516781 0.9729753 0.9760123 0.9965692 1.0902940 1.1248883 1.1400769 1.1757841 1.2354236 1.2568340 1.2847239 1.3019263 1.3541792 1.3986357 1.4353939 1.4831294 1.5036907 1.5182054 1.5470409 1.6425592 1.6484726 1.6769989 1.6831220 1.6967588 1.7248726 1.7598682 1.8082398 1.8307035 1.8654445 1.8823809 1.9067317 1.9347936 1.9708789 1.9760995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1519.813 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 568.637 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.556 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.35714 0.50000 560 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839883 -3.4823848 -3.4807678 -3.4791804 -3.4729272 -3.4725852 -2.0987124 -2.0986447 -2.0981034 -2.0980666 -2.0979382 -2.0979292 -2.0978444 -2.0978049 -2.0965321 -2.0964844 -2.0834725 -2.0819337 -1.3124107 -1.3009553 -0.7753359 -0.7707724 -0.7672841 -0.7636845 -0.7574057 -0.7478071 -0.3445949 -0.3086515 0.0105447 0.0377262 0.0481452 0.0543495 0.0738127 0.1081627 0.1235114 0.1419094 0.2223389 0.2261039 0.2314391 0.2528740 0.2909534 0.3235123 0.3462060 0.3588420 0.3670480 0.3722669 0.4651447 0.4662071 0.5036969 0.5287418 0.7495491 0.7915612 0.8044313 0.8332855 0.8563094 0.8587194 0.8952745 0.9057128 0.9243028 0.9488341 0.9704158 0.9784374 0.9943329 1.0901074 1.1248228 1.1409162 1.1765639 1.2347732 1.2569411 1.2941643 1.3199068 1.3314530 1.4064068 1.4389850 1.4873150 1.5027469 1.5245469 1.5262727 1.6427549 1.6468404 1.6757787 1.6822176 1.6944781 1.7221473 1.7589305 1.8065215 1.8350769 1.8613135 1.8884556 1.9029503 1.9443108 1.9636300 1.9827190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4057.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1607.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 585.547 Mflops Seclr4(Backtransform (CPU)) : 0.070 295.288 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.21429 0.39286 0.00000 561 MATRIX SIZE 948 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838761 -3.4826567 -3.4805039 -3.4792961 -3.4728867 -3.4726249 -2.0986990 -2.0986398 -2.0981241 -2.0980784 -2.0979593 -2.0979389 -2.0978568 -2.0978117 -2.0965270 -2.0965205 -2.0831472 -2.0819709 -1.3113711 -1.3026615 -0.7745876 -0.7713876 -0.7676316 -0.7646457 -0.7563143 -0.7489456 -0.3384965 -0.3098070 0.0137022 0.0349124 0.0486588 0.0549200 0.0792860 0.1062790 0.1164829 0.1327431 0.2276270 0.2284341 0.2378585 0.2525622 0.2948110 0.3169689 0.3450500 0.3561669 0.3627388 0.3707578 0.4618568 0.4633871 0.5034457 0.5220110 0.7429513 0.7609540 0.7981434 0.8149507 0.8788763 0.8891763 0.8997247 0.9028064 0.9352804 0.9619573 0.9905629 1.0149077 1.0630118 1.0949966 1.1167072 1.1326272 1.1414328 1.1650872 1.2608810 1.2619867 1.2957777 1.3591311 1.3645225 1.4175665 1.4759874 1.4863857 1.5874574 1.6035440 1.6452295 1.6647493 1.6734970 1.6769107 1.7489187 1.7544797 1.7741899 1.8023392 1.8199312 1.8647629 1.8795699 1.8860113 1.9570269 1.9717686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5626.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1722.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1032.304 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.217 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 1.7 K= 0.21429 0.39286 0.08333 562 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838761 -3.4826563 -3.4805040 -3.4792961 -3.4728853 -3.4726244 -2.0986993 -2.0986492 -2.0981200 -2.0980735 -2.0979549 -2.0979326 -2.0978573 -2.0978006 -2.0965106 -2.0964983 -2.0831469 -2.0819710 -1.3113709 -1.3026616 -0.7746040 -0.7713797 -0.7676189 -0.7646409 -0.7563169 -0.7489492 -0.3384564 -0.3098335 0.0135461 0.0347125 0.0487789 0.0549180 0.0793000 0.1062471 0.1167748 0.1328226 0.2276325 0.2284030 0.2377897 0.2524934 0.2948170 0.3169949 0.3450784 0.3561806 0.3627474 0.3707477 0.4618422 0.4633150 0.5033912 0.5221136 0.7434537 0.7623168 0.7991786 0.8156091 0.8771494 0.8893205 0.8984135 0.9012670 0.9370078 0.9628167 0.9888773 1.0131825 1.0478686 1.1012126 1.1142060 1.1391640 1.1461623 1.1679188 1.2584128 1.2656405 1.2984799 1.3539265 1.3731348 1.4196797 1.4734290 1.4864277 1.5812086 1.6029137 1.6452765 1.6627409 1.6676449 1.6800406 1.7396104 1.7595387 1.7786408 1.8026244 1.8223028 1.8585975 1.8795966 1.8830819 1.9548026 1.9718875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5590.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1677.124 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 816.119 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.527 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.8, HORB = 0.0, DIAG = 2.0 K= 0.21429 0.39286 0.16667 563 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838762 -3.4826561 -3.4805036 -3.4792958 -3.4728856 -3.4726242 -2.0986985 -2.0986456 -2.0981156 -2.0980640 -2.0979493 -2.0979271 -2.0978537 -2.0977999 -2.0965114 -2.0965028 -2.0831460 -2.0819716 -1.3113709 -1.3026615 -0.7746505 -0.7713571 -0.7675859 -0.7646295 -0.7563256 -0.7489612 -0.3383468 -0.3099073 0.0131251 0.0341774 0.0490864 0.0549118 0.0793394 0.1061606 0.1175816 0.1330290 0.2276398 0.2283181 0.2375954 0.2523089 0.2948311 0.3170556 0.3451457 0.3562197 0.3627590 0.3707191 0.4618068 0.4631194 0.5032452 0.5223740 0.7450803 0.7661496 0.8018172 0.8174907 0.8723616 0.8869086 0.8958147 0.9002443 0.9404557 0.9651800 0.9838296 1.0066646 1.0261192 1.0967512 1.1187587 1.1438755 1.1597763 1.1802305 1.2553135 1.2714392 1.3072611 1.3513381 1.3851939 1.4247924 1.4680267 1.4857971 1.5672255 1.5956990 1.6447529 1.6575099 1.6646953 1.6800654 1.7270727 1.7557343 1.7870895 1.8032111 1.8266139 1.8451147 1.8750206 1.8931139 1.9485532 1.9698445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5590.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1711.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 792.966 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.527 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.21429 0.39286 0.25000 564 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838764 -3.4826558 -3.4805034 -3.4792959 -3.4728857 -3.4726241 -2.0987051 -2.0986471 -2.0981109 -2.0980675 -2.0979562 -2.0979229 -2.0978492 -2.0978057 -2.0965057 -2.0965000 -2.0831456 -2.0819723 -1.3113708 -1.3026614 -0.7747110 -0.7713314 -0.7675396 -0.7646147 -0.7563377 -0.7489774 -0.3381966 -0.3100092 0.0125641 0.0334730 0.0494734 0.0549022 0.0793932 0.1060418 0.1187123 0.1332808 0.2276384 0.2281945 0.2373402 0.2520596 0.2948491 0.3171403 0.3452360 0.3562671 0.3627797 0.3706751 0.4617583 0.4628540 0.5030611 0.5226976 0.7479819 0.7718574 0.8046546 0.8204108 0.8652794 0.8796436 0.8966568 0.9013154 0.9429022 0.9679859 0.9764640 0.9910301 1.0142200 1.0907029 1.1239790 1.1439615 1.1670281 1.2039671 1.2547203 1.2762469 1.3208794 1.3554429 1.3949469 1.4276013 1.4674375 1.4841531 1.5496211 1.5795217 1.6422863 1.6578987 1.6629413 1.6770653 1.7156742 1.7427339 1.7758592 1.8051291 1.8321890 1.8480918 1.8770598 1.9096265 1.9443634 1.9626871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5608.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1752.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 876.284 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.189 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.21429 0.39286 0.33333 565 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838765 -3.4826557 -3.4805037 -3.4792958 -3.4728851 -3.4726245 -2.0987045 -2.0986526 -2.0981178 -2.0980683 -2.0979569 -2.0979307 -2.0978397 -2.0978052 -2.0965119 -2.0964926 -2.0831449 -2.0819731 -1.3113709 -1.3026612 -0.7747701 -0.7713086 -0.7674929 -0.7646009 -0.7563492 -0.7489946 -0.3380449 -0.3101128 0.0120186 0.0327922 0.0498294 0.0548898 0.0794470 0.1059237 0.1198805 0.1334939 0.2276279 0.2280594 0.2370972 0.2518137 0.2948655 0.3172230 0.3453277 0.3563139 0.3628017 0.3706334 0.4617119 0.4625900 0.5028903 0.5229825 0.7517987 0.7785917 0.8057843 0.8239189 0.8579909 0.8714332 0.8996025 0.9047131 0.9416041 0.9639045 0.9736227 0.9758261 1.0089742 1.0871582 1.1282558 1.1420294 1.1706755 1.2199809 1.2657242 1.2798194 1.3312828 1.3689850 1.3936914 1.4288195 1.4788343 1.4818953 1.5294002 1.5589928 1.6402535 1.6585358 1.6619927 1.6739129 1.7076290 1.7250910 1.7555820 1.8095840 1.8295950 1.8671656 1.8893865 1.9173310 1.9452944 1.9603034 1.9887289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 679.784 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.189 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.39286 0.41667 566 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4838766 -3.4826556 -3.4805037 -3.4792955 -3.4728854 -3.4726252 -2.0986999 -2.0986491 -2.0981171 -2.0980687 -2.0979555 -2.0979317 -2.0978360 -2.0978126 -2.0965235 -2.0965002 -2.0831443 -2.0819734 -1.3113712 -1.3026614 -0.7748124 -0.7712929 -0.7674579 -0.7645922 -0.7563568 -0.7490071 -0.3379328 -0.3101893 0.0116284 0.0323061 0.0500722 0.0548798 0.0794877 0.1058386 0.1207641 0.1336209 0.2276178 0.2279467 0.2369285 0.2516362 0.2948776 0.3172843 0.3453939 0.3563491 0.3628176 0.3705979 0.4616801 0.4624031 0.5027668 0.5231658 0.7553445 0.7849632 0.8045821 0.8263975 0.8541821 0.8639929 0.9032154 0.9108855 0.9337059 0.9562512 0.9654130 0.9783775 1.0057963 1.0855782 1.1318176 1.1390885 1.1732228 1.2224446 1.2771774 1.2946864 1.3366108 1.3670070 1.3967252 1.4370022 1.4777927 1.4970588 1.5093050 1.5385426 1.6401947 1.6521362 1.6644501 1.6731686 1.7024138 1.7100504 1.7443359 1.8026934 1.8397783 1.8792124 1.9006202 1.9210901 1.9380237 1.9672864 1.9794345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 562.155 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.437 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.39286 0.50000 567 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838760 -3.4826553 -3.4805038 -3.4792952 -3.4728849 -3.4726250 -2.0986879 -2.0986567 -2.0981281 -2.0980471 -2.0979355 -2.0979351 -2.0978363 -2.0978007 -2.0965178 -2.0964936 -2.0831441 -2.0819738 -1.3113714 -1.3026608 -0.7748275 -0.7712860 -0.7674456 -0.7645874 -0.7563575 -0.7490121 -0.3378916 -0.3102176 0.0114878 0.0321318 0.0501592 0.0548764 0.0795031 0.1058084 0.1210945 0.1336613 0.2276168 0.2279008 0.2368714 0.2515717 0.2948858 0.3173075 0.3454181 0.3563603 0.3628241 0.3705932 0.4616697 0.4623344 0.5027272 0.5232333 0.7568550 0.7880464 0.8032616 0.8269480 0.8546041 0.8597867 0.9048682 0.9178956 0.9249706 0.9530645 0.9633949 0.9798146 1.0045966 1.0851608 1.1342983 1.1366529 1.1742768 1.2220667 1.2782135 1.3099846 1.3446756 1.3477020 1.4053260 1.4440679 1.4736412 1.4975301 1.5182917 1.5192316 1.6416429 1.6474124 1.6658500 1.6729357 1.6986752 1.7063853 1.7409347 1.7989821 1.8469874 1.8785185 1.9065408 1.9310151 1.9315823 1.9543401 1.9910688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 660.790 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.575 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.21429 0.42857 0.00000 568 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837343 -3.4829124 -3.4802529 -3.4794406 -3.4728430 -3.4726669 -2.0986982 -2.0986533 -2.0981296 -2.0980997 -2.0979665 -2.0979435 -2.0978517 -2.0978180 -2.0965258 -2.0965243 -2.0828468 -2.0820548 -1.3101987 -1.3043363 -0.7739914 -0.7717666 -0.7676853 -0.7655840 -0.7551992 -0.7502139 -0.3320074 -0.3124422 0.0158268 0.0301928 0.0503440 0.0547677 0.0848711 0.1030811 0.1148269 0.1256179 0.2299252 0.2310057 0.2434491 0.2516630 0.2981162 0.3116215 0.3451632 0.3535512 0.3603477 0.3682966 0.4588000 0.4606304 0.5043482 0.5176449 0.7461300 0.7589163 0.8014155 0.8142756 0.8809119 0.8855381 0.8962721 0.8984021 0.9393800 0.9645673 1.0012564 1.0239105 1.0641328 1.0937252 1.1151901 1.1386976 1.1442178 1.1557066 1.2629872 1.2640420 1.3138245 1.3711540 1.3857345 1.4200550 1.4758169 1.4814074 1.5717144 1.5781471 1.6249325 1.6445271 1.6767774 1.6793640 1.7600802 1.7626954 1.7786523 1.8119401 1.8337087 1.8527640 1.8838593 1.8940324 1.9624051 1.9874642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4057.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 573.718 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.702 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.42857 0.08333 569 MATRIX SIZE 948 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837344 -3.4829123 -3.4802529 -3.4794402 -3.4728421 -3.4726668 -2.0986926 -2.0986518 -2.0981283 -2.0980986 -2.0979650 -2.0979424 -2.0978506 -2.0978164 -2.0965184 -2.0965090 -2.0828467 -2.0820548 -1.3101987 -1.3043364 -0.7740058 -0.7717637 -0.7676715 -0.7655762 -0.7552021 -0.7502178 -0.3319730 -0.3124570 0.0156322 0.0299619 0.0504588 0.0547869 0.0848799 0.1030655 0.1151336 0.1257493 0.2298898 0.2310068 0.2433613 0.2516155 0.2981249 0.3116365 0.3451888 0.3535879 0.3603355 0.3682873 0.4587719 0.4605339 0.5043049 0.5176944 0.7468925 0.7602653 0.8020914 0.8147456 0.8777490 0.8872869 0.8950201 0.8977874 0.9410253 0.9653529 0.9987712 1.0233276 1.0482089 1.0964369 1.1161530 1.1444788 1.1479621 1.1597337 1.2607916 1.2673005 1.3174105 1.3724776 1.3867523 1.4234200 1.4707483 1.4842166 1.5688457 1.5774696 1.6213303 1.6421325 1.6723789 1.6805568 1.7531705 1.7629825 1.7838701 1.8102683 1.8354545 1.8509118 1.8852300 1.8901674 1.9621302 1.9865496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 587.248 Mflops Seclr4(Backtransform (CPU)) : 0.090 227.735 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.21429 0.42857 0.16667 570 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837344 -3.4829122 -3.4802524 -3.4794396 -3.4728424 -3.4726662 -2.0986799 -2.0986424 -2.0981251 -2.0980852 -2.0979537 -2.0979353 -2.0978518 -2.0978090 -2.0965128 -2.0964971 -2.0828463 -2.0820550 -1.3101988 -1.3043361 -0.7740431 -0.7717567 -0.7676369 -0.7655576 -0.7552108 -0.7502308 -0.3318789 -0.3124985 0.0151077 0.0293422 0.0507552 0.0548375 0.0849032 0.1030210 0.1159793 0.1260977 0.2297962 0.2310053 0.2431181 0.2514880 0.2981482 0.3116758 0.3452593 0.3536684 0.3603067 0.3682573 0.4586988 0.4602712 0.5041944 0.5178126 0.7492321 0.7640502 0.8037775 0.8160493 0.8717116 0.8857857 0.8940176 0.8983507 0.9448342 0.9674776 0.9913074 1.0207955 1.0236533 1.0900813 1.1208250 1.1477489 1.1586903 1.1755019 1.2591184 1.2738629 1.3274967 1.3755959 1.3906749 1.4318644 1.4623488 1.4866971 1.5604032 1.5733364 1.6128641 1.6365286 1.6676952 1.6792757 1.7402969 1.7542926 1.7938315 1.8089824 1.8371626 1.8405933 1.8835450 1.9043555 1.9563054 1.9844723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 562.155 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.228 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.42857 0.25000 571 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837342 -3.4829124 -3.4802525 -3.4794393 -3.4728418 -3.4726655 -2.0986798 -2.0986467 -2.0981209 -2.0980712 -2.0979478 -2.0979311 -2.0978275 -2.0978031 -2.0964922 -2.0964838 -2.0828453 -2.0820553 -1.3101989 -1.3043359 -0.7740931 -0.7717476 -0.7675885 -0.7655305 -0.7552239 -0.7502492 -0.3317491 -0.3125564 0.0144100 0.0285199 0.0511335 0.0549013 0.0849346 0.1029605 0.1171589 0.1265447 0.2296681 0.2309893 0.2427892 0.2513122 0.2981839 0.3117302 0.3453545 0.3537810 0.3602640 0.3682153 0.4585963 0.4599145 0.5040529 0.5179538 0.7530889 0.7696500 0.8054893 0.8179202 0.8644509 0.8782658 0.8977255 0.9006835 0.9488154 0.9702588 0.9795041 0.9981152 1.0205160 1.0837104 1.1239382 1.1451482 1.1686653 1.1952895 1.2625574 1.2824625 1.3429447 1.3799656 1.3967287 1.4378598 1.4590021 1.4873099 1.5459826 1.5623643 1.6063058 1.6310178 1.6652132 1.6752332 1.7279999 1.7380968 1.7802299 1.8141900 1.8284581 1.8535127 1.8959115 1.9187422 1.9482536 1.9848333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1650.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 561.424 Mflops Seclr4(Backtransform (CPU)) : 0.110 185.967 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.21429 0.42857 0.33333 572 MATRIX SIZE 938 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837344 -3.4829120 -3.4802524 -3.4794390 -3.4728417 -3.4726662 -2.0986770 -2.0986436 -2.0981156 -2.0980717 -2.0979453 -2.0979282 -2.0978306 -2.0978022 -2.0965025 -2.0964848 -2.0828447 -2.0820558 -1.3101988 -1.3043357 -0.7741411 -0.7717418 -0.7675407 -0.7655057 -0.7552381 -0.7502678 -0.3316189 -0.3126155 0.0137317 0.0277226 0.0514834 0.0549587 0.0849665 0.1028999 0.1183715 0.1269530 0.2295393 0.2309584 0.2424658 0.2511400 0.2982152 0.3117841 0.3454473 0.3538892 0.3602231 0.3681702 0.4584972 0.4595646 0.5039195 0.5180653 0.7579036 0.7761197 0.8059877 0.8198117 0.8576908 0.8699133 0.9023830 0.9060398 0.9507216 0.9643395 0.9717091 0.9814735 1.0188660 1.0799792 1.1262052 1.1417931 1.1741825 1.2067816 1.2765760 1.2901590 1.3600370 1.3876443 1.3985334 1.4356028 1.4689746 1.4865751 1.5264224 1.5464483 1.6051534 1.6270636 1.6617932 1.6701433 1.7174157 1.7232054 1.7581786 1.8037481 1.8427974 1.8736015 1.9085797 1.9252839 1.9456289 1.9787274 1.9976898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1562.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 959.926 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.329 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.21429 0.42857 0.41667 573 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837345 -3.4829120 -3.4802524 -3.4794390 -3.4728422 -3.4726670 -2.0986777 -2.0986394 -2.0981222 -2.0980763 -2.0979485 -2.0979406 -2.0978245 -2.0978088 -2.0965157 -2.0964975 -2.0828444 -2.0820562 -1.3101989 -1.3043358 -0.7741759 -0.7717389 -0.7675047 -0.7654906 -0.7552489 -0.7502820 -0.3315228 -0.3126597 0.0132473 0.0271520 0.0517236 0.0549963 0.0849905 0.1028551 0.1192853 0.1272206 0.2294469 0.2309243 0.2422340 0.2510142 0.2982381 0.3118230 0.3455164 0.3539657 0.3601870 0.3681331 0.4584249 0.4593108 0.5038246 0.5181295 0.7622739 0.7819588 0.8049362 0.8207745 0.8539216 0.8627850 0.9065111 0.9151047 0.9441166 0.9524390 0.9678106 0.9789002 1.0175840 1.0782364 1.1279161 1.1388280 1.1772035 1.2094325 1.2921945 1.2998439 1.3700308 1.3843579 1.4084536 1.4399519 1.4703781 1.4903921 1.5102222 1.5302128 1.6073298 1.6241605 1.6558244 1.6662295 1.7073600 1.7155816 1.7458338 1.7920342 1.8627286 1.8901583 1.9049913 1.9349174 1.9480173 1.9567271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 570.848 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.21429 0.42857 0.50000 574 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837346 -3.4829124 -3.4802524 -3.4794390 -3.4728418 -3.4726671 -2.0986713 -2.0986507 -2.0981306 -2.0980723 -2.0979496 -2.0979472 -2.0978253 -2.0978091 -2.0965124 -2.0964900 -2.0828443 -2.0820565 -1.3101992 -1.3043356 -0.7741885 -0.7717378 -0.7674927 -0.7654835 -0.7552522 -0.7502880 -0.3314874 -0.3126760 0.0130718 0.0269459 0.0518090 0.0550092 0.0849993 0.1028392 0.1196270 0.1273114 0.2294133 0.2309103 0.2421512 0.2509682 0.2982438 0.3118355 0.3455394 0.3539950 0.3601757 0.3681201 0.4583993 0.4592195 0.5037911 0.5181487 0.7641235 0.7845702 0.8039956 0.8208407 0.8535036 0.8593770 0.9084488 0.9244104 0.9325239 0.9497605 0.9662839 0.9794494 1.0170764 1.0777449 1.1286742 1.1375500 1.1782467 1.2094881 1.2945822 1.3103541 1.3734616 1.3753107 1.4201536 1.4502618 1.4563325 1.4927263 1.5148433 1.5159202 1.6091482 1.6226100 1.6527806 1.6642417 1.7036428 1.7130782 1.7426392 1.7874856 1.8752352 1.8913822 1.9047679 1.9379370 1.9444166 1.9520221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1557.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 801.174 Mflops Seclr4(Backtransform (CPU)) : 0.110 184.303 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.21429 0.46429 0.00000 575 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835643 -3.4831504 -3.4800192 -3.4796090 -3.4727982 -3.4727105 -2.0986562 -2.0986467 -2.0981307 -2.0980992 -2.0979500 -2.0979468 -2.0978377 -2.0978163 -2.0965212 -2.0965120 -2.0825827 -2.0821841 -1.3088976 -1.3059493 -0.7733436 -0.7721878 -0.7675261 -0.7664276 -0.7540167 -0.7515067 -0.3259757 -0.3160546 0.0185792 0.0258332 0.0518442 0.0541442 0.0901318 0.0993012 0.1148422 0.1202275 0.2312593 0.2324028 0.2477127 0.2512334 0.3009190 0.3071846 0.3461678 0.3506628 0.3604406 0.3653309 0.4572281 0.4583302 0.5066224 0.5135195 0.7495716 0.7561177 0.8056629 0.8124229 0.8841344 0.8841949 0.8907149 0.8934800 0.9467559 0.9613148 1.0132811 1.0289548 1.0678481 1.0873530 1.1182006 1.1358356 1.1465458 1.1492804 1.2644362 1.2648666 1.3295610 1.3611402 1.4211132 1.4360198 1.4675856 1.4948465 1.5349642 1.5638063 1.6113077 1.6199878 1.6778046 1.6787994 1.7685233 1.7697752 1.7923282 1.8102645 1.8440243 1.8489498 1.8966322 1.8996367 1.9760984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4599.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1505.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 566.110 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.879 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.46429 0.08333 576 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835641 -3.4831503 -3.4800182 -3.4796092 -3.4727976 -3.4727093 -2.0986541 -2.0986444 -2.0981200 -2.0980960 -2.0979482 -2.0979368 -2.0978257 -2.0978159 -2.0965024 -2.0964970 -2.0825826 -2.0821839 -1.3088975 -1.3059492 -0.7733526 -0.7721906 -0.7675113 -0.7664168 -0.7540200 -0.7515098 -0.3259504 -0.3160557 0.0183534 0.0255863 0.0519436 0.0541918 0.0901372 0.0992954 0.1151329 0.1204196 0.2312284 0.2323872 0.2476308 0.2511925 0.3009309 0.3071998 0.3462007 0.3507030 0.3604254 0.3653155 0.4571772 0.4582287 0.5065982 0.5135316 0.7505597 0.7574039 0.8060751 0.8127666 0.8792051 0.8867368 0.8895879 0.8947243 0.9479703 0.9621465 1.0099053 1.0273426 1.0551535 1.0854185 1.1216196 1.1397369 1.1512776 1.1544614 1.2633608 1.2670901 1.3335562 1.3641509 1.4196813 1.4397993 1.4652706 1.4961968 1.5352323 1.5621140 1.6058529 1.6164444 1.6750885 1.6787694 1.7616853 1.7671855 1.7975654 1.8102865 1.8441952 1.8472673 1.8938154 1.9035143 1.9737406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1557.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 705.436 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.46429 0.16667 577 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835640 -3.4831513 -3.4800183 -3.4796095 -3.4727985 -3.4727093 -2.0986555 -2.0986450 -2.0981285 -2.0981012 -2.0979546 -2.0979385 -2.0978463 -2.0978128 -2.0965085 -2.0965027 -2.0825825 -2.0821842 -1.3088979 -1.3059493 -0.7733827 -0.7721979 -0.7674780 -0.7663944 -0.7540334 -0.7515248 -0.3258821 -0.3160600 0.0177431 0.0249210 0.0522005 0.0543128 0.0901465 0.0992784 0.1159315 0.1209347 0.2311375 0.2323395 0.2474009 0.2510749 0.3009566 0.3072248 0.3462740 0.3507982 0.3603689 0.3652735 0.4570274 0.4579591 0.5065195 0.5135552 0.7534608 0.7610439 0.8070698 0.8136650 0.8729257 0.8816389 0.8929041 0.8971051 0.9509795 0.9642644 1.0002002 1.0178265 1.0403026 1.0777121 1.1253362 1.1409249 1.1630041 1.1707756 1.2641560 1.2723993 1.3444767 1.3722955 1.4180387 1.4476807 1.4598270 1.4991307 1.5361260 1.5560598 1.5913963 1.6072171 1.6713572 1.6766758 1.7480385 1.7553862 1.8035168 1.8156461 1.8352520 1.8430539 1.8992588 1.9185409 1.9645008 1.9949672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4599.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1505.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 560.363 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.329 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.21429 0.46429 0.25000 578 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835643 -3.4831512 -3.4800177 -3.4796094 -3.4727977 -3.4727087 -2.0986550 -2.0986424 -2.0981192 -2.0980996 -2.0979512 -2.0979361 -2.0978219 -2.0978136 -2.0964950 -2.0964822 -2.0825821 -2.0821843 -1.3088978 -1.3059493 -0.7734202 -0.7722080 -0.7674302 -0.7663584 -0.7540499 -0.7515423 -0.3257880 -0.3160658 0.0169325 0.0240385 0.0525309 0.0544690 0.0901606 0.0992568 0.1170331 0.1216201 0.2310169 0.2322678 0.2470961 0.2509145 0.3009977 0.3072659 0.3463868 0.3509363 0.3602978 0.3652187 0.4568320 0.4575946 0.5064195 0.5135773 0.7580649 0.7664871 0.8079918 0.8147687 0.8658330 0.8742048 0.8975492 0.9010114 0.9543622 0.9667263 0.9861455 0.9988599 1.0355524 1.0714811 1.1263994 1.1388072 1.1743162 1.1868265 1.2706979 1.2817087 1.3605149 1.3834352 1.4180209 1.4484107 1.4614045 1.5018707 1.5374434 1.5436237 1.5725372 1.5972819 1.6677969 1.6725888 1.7347378 1.7397852 1.7871335 1.8088529 1.8392651 1.8572506 1.9157284 1.9325852 1.9539502 1.9854069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 611.329 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.849 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.21429 0.46429 0.33333 579 MATRIX SIZE 938 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835647 -3.4831508 -3.4800181 -3.4796086 -3.4727978 -3.4727099 -2.0986466 -2.0986420 -2.0981159 -2.0980957 -2.0979494 -2.0979374 -2.0978254 -2.0978143 -2.0965064 -2.0964994 -2.0825815 -2.0821845 -1.3088979 -1.3059494 -0.7734575 -0.7722175 -0.7673851 -0.7663247 -0.7540662 -0.7515626 -0.3256937 -0.3160721 0.0161457 0.0231815 0.0528368 0.0546122 0.0901742 0.0992362 0.1181517 0.1222783 0.2308918 0.2321865 0.2467971 0.2507509 0.3010387 0.3073053 0.3464929 0.3510707 0.3602207 0.3651598 0.4566344 0.4572366 0.5063186 0.5135808 0.7636219 0.7727930 0.8080631 0.8155214 0.8592147 0.8665341 0.9030414 0.9071703 0.9559004 0.9645322 0.9737134 0.9827005 1.0337792 1.0679235 1.1266416 1.1361620 1.1806797 1.1958340 1.2847461 1.2925952 1.3795652 1.3949233 1.4180771 1.4431963 1.4693012 1.5029725 1.5261232 1.5360861 1.5570513 1.5905793 1.6624325 1.6667666 1.7232171 1.7276639 1.7665904 1.7914674 1.8609211 1.8780667 1.9254100 1.9362467 1.9525420 1.9673741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3879.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1566.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 557.115 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.935 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.21429 0.46429 0.41667 580 MATRIX SIZE 934 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4835645 -3.4831509 -3.4800178 -3.4796086 -3.4727979 -3.4727093 -2.0986423 -2.0986352 -2.0981135 -2.0980908 -2.0979480 -2.0979390 -2.0978163 -2.0978067 -2.0964972 -2.0964880 -2.0825811 -2.0821846 -1.3088977 -1.3059491 -0.7734831 -0.7722254 -0.7673488 -0.7662988 -0.7540777 -0.7515763 -0.3256240 -0.3160776 0.0155838 0.0225691 0.0530481 0.0547118 0.0901849 0.0992207 0.1189875 0.1227393 0.2308004 0.2321212 0.2465826 0.2506346 0.3010688 0.3073342 0.3465741 0.3511726 0.3601680 0.3651174 0.4564954 0.4569768 0.5062487 0.5135752 0.7686051 0.7783789 0.8071522 0.8154876 0.8549389 0.8603032 0.9085384 0.9155600 0.9503599 0.9529289 0.9708287 0.9773963 1.0327819 1.0661990 1.1267562 1.1341202 1.1836144 1.1986545 1.2994903 1.3020526 1.3939358 1.4036552 1.4206926 1.4448089 1.4662972 1.5027013 1.5147413 1.5253666 1.5541328 1.5870246 1.6556649 1.6610989 1.7149349 1.7199521 1.7553443 1.7792186 1.8847619 1.8963496 1.9185028 1.9379032 1.9438146 1.9606459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1537.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 559.987 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.935 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.21429 0.46429 0.50000 581 MATRIX SIZE 934 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4835638 -3.4831512 -3.4800177 -3.4796089 -3.4727981 -3.4727098 -2.0986437 -2.0986382 -2.0981119 -2.0980952 -2.0979496 -2.0979397 -2.0978154 -2.0978001 -2.0965032 -2.0965020 -2.0825809 -2.0821842 -1.3088975 -1.3059490 -0.7734933 -0.7722280 -0.7673356 -0.7662890 -0.7540831 -0.7515819 -0.3255986 -0.3160794 0.0153814 0.0223477 0.0531230 0.0547460 0.0901888 0.0992144 0.1192973 0.1229027 0.2307662 0.2320954 0.2465026 0.2505929 0.3010797 0.3073448 0.3466031 0.3512079 0.3601435 0.3651027 0.4564417 0.4568815 0.5062254 0.5135677 0.7707143 0.7807767 0.8064571 0.8152233 0.8537755 0.8576213 0.9112340 0.9216901 0.9415637 0.9497765 0.9701275 0.9773028 1.0324290 1.0656798 1.1268055 1.1333553 1.1844618 1.1990543 1.3031822 1.3087345 1.3990552 1.4010359 1.4372319 1.4438850 1.4545241 1.5039200 1.5132093 1.5177522 1.5549259 1.5858705 1.6523706 1.6585525 1.7121030 1.7168632 1.7525787 1.7747850 1.9029946 1.9079045 1.9082028 1.9266553 1.9390952 1.9643372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1557.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 856.216 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.784 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.21429 0.50000 0.00000 582 MATRIX SIZE 944 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4833691 -3.4833691 -3.4798031 -3.4798031 -3.4727541 -3.4727541 -2.0986448 -2.0986448 -2.0981169 -2.0981169 -2.0979520 -2.0979520 -2.0978215 -2.0978215 -2.0965107 -2.0965107 -2.0823605 -2.0823605 -1.3074765 -1.3074765 -0.7727190 -0.7727190 -0.7670998 -0.7670998 -0.7527825 -0.7527825 -0.3206027 -0.3206027 0.0219333 0.0219333 0.0531349 0.0531349 0.0949677 0.0949677 0.1166310 0.1166310 0.2322468 0.2322468 0.2502399 0.2502399 0.3037234 0.3037234 0.3480494 0.3480494 0.3624272 0.3624272 0.4571030 0.4571030 0.5097822 0.5097822 0.7529470 0.7529470 0.8095322 0.8095322 0.8857032 0.8857032 0.8888666 0.8888666 0.9547006 0.9547006 1.0240063 1.0240063 1.0774124 1.0774124 1.1258757 1.1258757 1.1480336 1.1480336 1.2650452 1.2650452 1.3455360 1.3455360 1.4438966 1.4438966 1.4781178 1.4781178 1.5391358 1.5391358 1.6084584 1.6084584 1.6781775 1.6781775 1.7730092 1.7730092 1.8016592 1.8016592 1.8494195 1.8494195 1.9013732 1.9013732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 705.379 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.228 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.50000 0.08333 583 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4833689 -3.4833689 -3.4798030 -3.4798030 -3.4727533 -3.4727533 -2.0986527 -2.0986527 -2.0981101 -2.0981101 -2.0979456 -2.0979456 -2.0978211 -2.0978211 -2.0964998 -2.0964998 -2.0823604 -2.0823604 -1.3074764 -1.3074764 -0.7727259 -0.7727259 -0.7670862 -0.7670862 -0.7527866 -0.7527866 -0.3205899 -0.3205899 0.0216883 0.0216883 0.0532106 0.0532106 0.0949678 0.0949678 0.1168804 0.1168804 0.2322200 0.2322200 0.2501801 0.2501801 0.3037373 0.3037373 0.3480869 0.3480869 0.3624082 0.3624082 0.4570206 0.4570206 0.5097712 0.5097712 0.7541119 0.7541119 0.8098387 0.8098387 0.8823766 0.8823766 0.8912296 0.8912296 0.9556474 0.9556474 1.0205175 1.0205175 1.0704260 1.0704260 1.1300585 1.1300585 1.1530124 1.1530124 1.2656562 1.2656562 1.3492152 1.3492152 1.4431070 1.4431070 1.4801332 1.4801332 1.5383233 1.5383233 1.6034362 1.6034362 1.6768625 1.6768625 1.7672281 1.7672281 1.8057654 1.8057654 1.8472540 1.8472540 1.9031665 1.9031665 1.9971411 1.9971411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1538.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 692.153 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.50000 0.16667 584 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4833690 -3.4833690 -3.4798029 -3.4798029 -3.4727532 -3.4727532 -2.0986530 -2.0986530 -2.0981063 -2.0981063 -2.0979421 -2.0979421 -2.0978159 -2.0978159 -2.0964938 -2.0964938 -2.0823604 -2.0823604 -1.3074765 -1.3074765 -0.7727448 -0.7727448 -0.7670562 -0.7670562 -0.7528000 -0.7528000 -0.3205554 -0.3205554 0.0210281 0.0210281 0.0534063 0.0534063 0.0949669 0.0949669 0.1175586 0.1175586 0.2321437 0.2321437 0.2500140 0.2500140 0.3037659 0.3037659 0.3481780 0.3481780 0.3623583 0.3623583 0.4567981 0.4567981 0.5097355 0.5097355 0.7574589 0.7574589 0.8105831 0.8105831 0.8764678 0.8764678 0.8947341 0.8947341 0.9580420 0.9580420 1.0096024 1.0096024 1.0603324 1.0603324 1.1324310 1.1324310 1.1669067 1.1669067 1.2689335 1.2689335 1.3593039 1.3593039 1.4411237 1.4411237 1.4855535 1.4855535 1.5358139 1.5358139 1.5896580 1.5896580 1.6739597 1.6739597 1.7534717 1.7534717 1.8118974 1.8118974 1.8400042 1.8400042 1.9151736 1.9151736 1.9835796 1.9835796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 700.915 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.228 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.50000 0.25000 585 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4833696 -3.4833696 -3.4798025 -3.4798025 -3.4727533 -3.4727533 -2.0986524 -2.0986524 -2.0981107 -2.0981107 -2.0979410 -2.0979410 -2.0978188 -2.0978188 -2.0964913 -2.0964913 -2.0823604 -2.0823604 -1.3074766 -1.3074766 -0.7727701 -0.7727701 -0.7670144 -0.7670144 -0.7528184 -0.7528184 -0.3205085 -0.3205085 0.0201502 0.0201502 0.0536571 0.0536571 0.0949665 0.0949665 0.1184803 0.1184803 0.2320349 0.2320349 0.2497886 0.2497886 0.3038035 0.3038035 0.3483034 0.3483034 0.3622896 0.3622896 0.4564990 0.4564990 0.5096838 0.5096838 0.7625820 0.7625820 0.8113072 0.8113072 0.8694187 0.8694187 0.8992752 0.8992752 0.9607008 0.9607008 0.9936139 0.9936139 1.0544158 1.0544158 1.1317271 1.1317271 1.1801212 1.1801212 1.2773567 1.2773567 1.3738191 1.3738191 1.4384896 1.4384896 1.4930337 1.4930337 1.5310157 1.5310157 1.5714001 1.5714001 1.6699428 1.6699428 1.7390526 1.7390526 1.7972574 1.7972574 1.8521568 1.8521568 1.9316561 1.9316561 1.9691603 1.9691603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 1103.494 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.094 Mflops TIME HAMILT (CPU) = 2.2, HNS = 1.3, HORB = 0.0, DIAG = 1.7 K= 0.21429 0.50000 0.33333 586 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4833697 -3.4833697 -3.4798026 -3.4798026 -3.4727540 -3.4727540 -2.0986507 -2.0986507 -2.0981168 -2.0981168 -2.0979520 -2.0979520 -2.0978225 -2.0978225 -2.0965080 -2.0965080 -2.0823605 -2.0823605 -1.3074767 -1.3074767 -0.7727952 -0.7727952 -0.7669741 -0.7669741 -0.7528375 -0.7528375 -0.3204616 -0.3204616 0.0192983 0.0192983 0.0538892 0.0538892 0.0949656 0.0949656 0.1193964 0.1193964 0.2319211 0.2319211 0.2495652 0.2495652 0.3038425 0.3038425 0.3484279 0.3484279 0.3622131 0.3622131 0.4562013 0.4562013 0.5096210 0.5096210 0.7686220 0.7686220 0.8114395 0.8114395 0.8624730 0.8624730 0.9052630 0.9052630 0.9606765 0.9606765 0.9792123 0.9792123 1.0514698 1.0514698 1.1303574 1.1303574 1.1875439 1.1875439 1.2901840 1.2901840 1.3907081 1.3907081 1.4352806 1.4352806 1.5006191 1.5006191 1.5222084 1.5222084 1.5556723 1.5556723 1.6639919 1.6639919 1.7276511 1.7276511 1.7781838 1.7781838 1.8740641 1.8740641 1.9379121 1.9379121 1.9594037 1.9594037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3879.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1537.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 691.958 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.935 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.21429 0.50000 0.41667 587 MATRIX SIZE 934 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4833692 -3.4833692 -3.4798022 -3.4798022 -3.4727536 -3.4727536 -2.0986432 -2.0986432 -2.0980994 -2.0980994 -2.0979404 -2.0979404 -2.0978133 -2.0978133 -2.0964948 -2.0964948 -2.0823599 -2.0823599 -1.3074764 -1.3074764 -0.7728113 -0.7728113 -0.7669408 -0.7669408 -0.7528498 -0.7528498 -0.3204269 -0.3204269 0.0186909 0.0186909 0.0540504 0.0540504 0.0949657 0.0949657 0.1200651 0.1200651 0.2318357 0.2318357 0.2494057 0.2494057 0.3038758 0.3038758 0.3485255 0.3485255 0.3621618 0.3621618 0.4559893 0.4559893 0.5095782 0.5095782 0.7739869 0.7739869 0.8108186 0.8108186 0.8573116 0.8573116 0.9120772 0.9120772 0.9533312 0.9533312 0.9741823 0.9741823 1.0500273 1.0500273 1.1293129 1.1293129 1.1904248 1.1904248 1.3020165 1.3020165 1.4077060 1.4077060 1.4307899 1.4307899 1.5023407 1.5023407 1.5141017 1.5141017 1.5476751 1.5476751 1.6575682 1.6575682 1.7200492 1.7200492 1.7665216 1.7665216 1.8963523 1.8963523 1.9304444 1.9304444 1.9535305 1.9535305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1547.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 705.399 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.502 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.21429 0.50000 0.50000 588 MATRIX SIZE 936 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4833694 -3.4833694 -3.4798027 -3.4798027 -3.4727539 -3.4727539 -2.0986521 -2.0986521 -2.0981032 -2.0981032 -2.0979419 -2.0979419 -2.0978094 -2.0978094 -2.0965059 -2.0965059 -2.0823597 -2.0823597 -1.3074763 -1.3074763 -0.7728182 -0.7728182 -0.7669297 -0.7669297 -0.7528567 -0.7528567 -0.3204144 -0.3204144 0.0184707 0.0184707 0.0541066 0.0541066 0.0949644 0.0949644 0.1203093 0.1203093 0.2318030 0.2318030 0.2493430 0.2493430 0.3038839 0.3038839 0.3485591 0.3485591 0.3621412 0.3621412 0.4559102 0.4559102 0.5095559 0.5095559 0.7762606 0.7762606 0.8103184 0.8103184 0.8553789 0.8553789 0.9158870 0.9158870 0.9479248 0.9479248 0.9738571 0.9738571 1.0495562 1.0495562 1.1289303 1.1289303 1.1910776 1.1910776 1.3067964 1.3067964 1.4193011 1.4193011 1.4247799 1.4247799 1.4979968 1.4979968 1.5143865 1.5143865 1.5455358 1.5455358 1.6546444 1.6546444 1.7172201 1.7172201 1.7629525 1.7629525 1.9130079 1.9130079 1.9191957 1.9191957 1.9500597 1.9500597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4108.578 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1568.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 657.372 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.560 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.25000 0.25000 0.00000 589 MATRIX SIZE 952 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4841852 -3.4818244 -3.4813170 -3.4789741 -3.4730122 -3.4725044 -2.0987919 -2.0986783 -2.0980922 -2.0980335 -2.0979176 -2.0978950 -2.0978833 -2.0977946 -2.0965269 -2.0965206 -2.0842106 -2.0819300 -1.3142970 -1.2973619 -0.7757371 -0.7688623 -0.7678582 -0.7616102 -0.7595740 -0.7455056 -0.3592928 -0.3067010 0.0099192 0.0427097 0.0506120 0.0524317 0.0615474 0.1134582 0.1289981 0.1652222 0.2084974 0.2156846 0.2255983 0.2596049 0.2813320 0.3396628 0.3464737 0.3659934 0.3739340 0.3761128 0.4653339 0.4802791 0.5107149 0.5333276 0.7413031 0.7577740 0.8007133 0.8078182 0.8784791 0.9024260 0.9075157 0.9150114 0.9207794 0.9227976 1.0054050 1.0143935 1.0146142 1.0377332 1.1148427 1.1356455 1.1403225 1.1955632 1.2011080 1.2357157 1.2586821 1.2833975 1.4224628 1.4661259 1.5071891 1.5246393 1.5395424 1.5853590 1.6173128 1.6717882 1.6835684 1.7050383 1.7307865 1.7425255 1.7610487 1.7785838 1.8188665 1.8818484 1.9283216 1.9482461 1.9583757 1.9601922 1.9897350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5679.809 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 614.033 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.669 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.2, HORB = 0.0, DIAG = 2.5 K= 0.25000 0.25000 0.08333 590 MATRIX SIZE 948 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841850 -3.4818244 -3.4813160 -3.4789740 -3.4730121 -3.4725049 -2.0987859 -2.0986735 -2.0980914 -2.0980277 -2.0979015 -2.0978983 -2.0978843 -2.0977849 -2.0965328 -2.0965195 -2.0842100 -2.0819301 -1.3142970 -1.2973615 -0.7757614 -0.7688281 -0.7678612 -0.7616170 -0.7595705 -0.7455055 -0.3592583 -0.3067386 0.0098705 0.0427329 0.0505682 0.0524230 0.0615871 0.1133827 0.1290921 0.1653055 0.2082726 0.2158963 0.2255662 0.2594708 0.2813335 0.3396792 0.3465528 0.3659943 0.3739332 0.3761583 0.4653490 0.4801339 0.5106419 0.5337394 0.7407287 0.7597557 0.8020607 0.8096606 0.8776222 0.8985197 0.9001941 0.9186070 0.9232553 0.9238108 0.9937998 1.0045047 1.0246312 1.0428167 1.1178933 1.1399540 1.1400141 1.1939009 1.2011160 1.2312333 1.2725312 1.2822599 1.4241595 1.4649690 1.5001247 1.5246020 1.5427940 1.5823362 1.6197456 1.6686256 1.6806730 1.7056319 1.7230126 1.7390577 1.7732972 1.7810041 1.8202489 1.8831846 1.9100389 1.9341607 1.9507459 1.9701008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4854.016 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1648.534 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 576.715 Mflops Seclr4(Backtransform (CPU)) : 0.030 700.684 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.25000 0.16667 591 MATRIX SIZE 956 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841861 -3.4818240 -3.4813163 -3.4789746 -3.4730122 -3.4725063 -2.0987865 -2.0986760 -2.0980942 -2.0980318 -2.0979246 -2.0979109 -2.0979065 -2.0978100 -2.0965427 -2.0965251 -2.0842094 -2.0819313 -1.3142969 -1.2973616 -0.7758309 -0.7687359 -0.7678701 -0.7616404 -0.7595642 -0.7455082 -0.3591643 -0.3068422 0.0097387 0.0427985 0.0504431 0.0524009 0.0616903 0.1131747 0.1293504 0.1655285 0.2076880 0.2164372 0.2254733 0.2590919 0.2813316 0.3397208 0.3467656 0.3659908 0.3739165 0.3762750 0.4653736 0.4797284 0.5104431 0.5348558 0.7395202 0.7654787 0.8060033 0.8144916 0.8749291 0.8880446 0.8901297 0.9182725 0.9264854 0.9296095 0.9741296 0.9949401 1.0344051 1.0444041 1.1239866 1.1389676 1.1541375 1.1932509 1.2010800 1.2275241 1.2790709 1.2995705 1.4292035 1.4603878 1.4853813 1.5240413 1.5468200 1.5768418 1.6257016 1.6590016 1.6713834 1.7064689 1.7110891 1.7408491 1.7736304 1.7958372 1.8296497 1.8766322 1.8856442 1.9131695 1.9393717 1.9853435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1523.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 584.681 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.327 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.25000 0.25000 592 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841862 -3.4818232 -3.4813163 -3.4789746 -3.4730125 -3.4725059 -2.0987885 -2.0986763 -2.0980890 -2.0980304 -2.0979265 -2.0979113 -2.0978916 -2.0978147 -2.0965467 -2.0965128 -2.0842085 -2.0819322 -1.3142970 -1.2973616 -0.7759226 -0.7686094 -0.7678809 -0.7616749 -0.7595536 -0.7455072 -0.3590342 -0.3069839 0.0095627 0.0428960 0.0502589 0.0523733 0.0618320 0.1128936 0.1297166 0.1658333 0.2069550 0.2170987 0.2253471 0.2585798 0.2813346 0.3397904 0.3470650 0.3659850 0.3739063 0.3764352 0.4654181 0.4791770 0.5101843 0.5363779 0.7385861 0.7744205 0.8122673 0.8205278 0.8689714 0.8766474 0.8799660 0.9134178 0.9303741 0.9357581 0.9568391 0.9861097 1.0397306 1.0432922 1.1260228 1.1377252 1.1761160 1.2001914 1.2009026 1.2262565 1.2746877 1.3295872 1.4373365 1.4481218 1.4744077 1.5218902 1.5442400 1.5766541 1.6315831 1.6399446 1.6596929 1.7069652 1.7072478 1.7500165 1.7570940 1.8179683 1.8349722 1.8501452 1.8749644 1.9059953 1.9319618 1.9974792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4748.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1526.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 575.536 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.887 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.25000 0.33333 593 MATRIX SIZE 949 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841857 -3.4818231 -3.4813162 -3.4789743 -3.4730112 -3.4725065 -2.0987864 -2.0986761 -2.0980838 -2.0980260 -2.0979183 -2.0979089 -2.0978703 -2.0977971 -2.0965487 -2.0964924 -2.0842071 -2.0819334 -1.3142972 -1.2973612 -0.7760117 -0.7684865 -0.7678909 -0.7617068 -0.7595417 -0.7455072 -0.3589034 -0.3071264 0.0093911 0.0430050 0.0500569 0.0523451 0.0619739 0.1126141 0.1300956 0.1661376 0.2062691 0.2177113 0.2252223 0.2580700 0.2813347 0.3398513 0.3473658 0.3659814 0.3739034 0.3766003 0.4654702 0.4786266 0.5099371 0.5378970 0.7384069 0.7856290 0.8203551 0.8253300 0.8584650 0.8690329 0.8699373 0.9063516 0.9331925 0.9416369 0.9451953 0.9782868 1.0335274 1.0505459 1.1248957 1.1365685 1.1925702 1.2005920 1.2161653 1.2303143 1.2702375 1.3523371 1.4338343 1.4476174 1.4720068 1.5171245 1.5369524 1.5786981 1.6148732 1.6345575 1.6496010 1.7073517 1.7159710 1.7405312 1.7628792 1.8217056 1.8249896 1.8296550 1.8719065 1.9091701 1.9379937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 953 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 953 128 allocate hpanel 0.9 MB dimensions 953 128 allocate spanelus 0.9 MB dimensions 953 128 allocate slen 0.9 MB dimensions 953 128 allocate x2 0.9 MB dimensions 953 128 allocate legendre 12.1 MB dimensions 953 13 128 allocate al,bl (row) 0.3 MB dimensions 953 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 953 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4808.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1545.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 574.145 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.618 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.25000 0.41667 594 MATRIX SIZE 953 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841858 -3.4818235 -3.4813160 -3.4789752 -3.4730113 -3.4725070 -2.0988028 -2.0986755 -2.0980844 -2.0980317 -2.0979497 -2.0979144 -2.0978681 -2.0978020 -2.0965537 -2.0965017 -2.0842065 -2.0819343 -1.3142974 -1.2973619 -0.7760764 -0.7683968 -0.7679024 -0.7617326 -0.7595346 -0.7455086 -0.3588076 -0.3072313 0.0092669 0.0430915 0.0498962 0.0523254 0.0620783 0.1124086 0.1303793 0.1663590 0.2057864 0.2181298 0.2251268 0.2576998 0.2813314 0.3398967 0.3475837 0.3659724 0.3738950 0.3767098 0.4655058 0.4782215 0.5097625 0.5389959 0.7387685 0.7969740 0.8268201 0.8292182 0.8487407 0.8584435 0.8659361 0.9005738 0.9332617 0.9403559 0.9466015 0.9720616 1.0288288 1.0553315 1.1234142 1.1357605 1.2002681 1.2014875 1.2188596 1.2527739 1.2669281 1.3529182 1.4342943 1.4576723 1.4765981 1.5105948 1.5316617 1.5627464 1.6061735 1.6357846 1.6413012 1.7077024 1.7237781 1.7396338 1.7770601 1.7965623 1.8094434 1.8202795 1.8854625 1.9108860 1.9479990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1558.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 598.517 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.319 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.25000 0.50000 595 MATRIX SIZE 950 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4841858 -3.4818226 -3.4813159 -3.4789745 -3.4730109 -3.4725071 -2.0988024 -2.0986544 -2.0980610 -2.0980327 -2.0979453 -2.0979027 -2.0978586 -2.0978133 -2.0965556 -2.0965125 -2.0842059 -2.0819344 -1.3142973 -1.2973620 -0.7760992 -0.7683637 -0.7679019 -0.7617426 -0.7595323 -0.7455082 -0.3587722 -0.3072692 0.0092224 0.0431251 0.0498354 0.0523193 0.0621171 0.1123342 0.1304852 0.1664398 0.2056128 0.2182799 0.2250930 0.2575670 0.2813373 0.3399146 0.3476749 0.3659775 0.3738925 0.3767483 0.4655182 0.4780737 0.5097008 0.5393965 0.7390139 0.8027738 0.8262943 0.8346504 0.8442387 0.8524476 0.8647354 0.8985036 0.9321732 0.9399301 0.9488657 0.9693935 1.0271165 1.0570105 1.1228263 1.1354756 1.2001470 1.2051022 1.2178678 1.2657167 1.2663060 1.3456685 1.4384862 1.4624445 1.4828851 1.5069914 1.5322898 1.5452684 1.6080723 1.6362834 1.6374252 1.7078652 1.7203131 1.7569227 1.7757795 1.7911970 1.7933142 1.8175372 1.8934186 1.9102107 1.9519638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 561.586 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.068 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.28571 0.00000 596 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842009 -3.4821184 -3.4810295 -3.4789657 -3.4729808 -3.4725329 -2.0987687 -2.0986540 -2.0980979 -2.0980509 -2.0979176 -2.0979085 -2.0978814 -2.0977890 -2.0965187 -2.0965124 -2.0838737 -2.0818638 -1.3137375 -1.2988286 -0.7760343 -0.7694721 -0.7683866 -0.7620723 -0.7587705 -0.7460630 -0.3533748 -0.3061117 0.0091841 0.0450879 0.0456958 0.0540570 0.0669088 0.1134778 0.1238177 0.1550065 0.2135869 0.2221477 0.2275032 0.2580968 0.2843812 0.3343544 0.3423627 0.3635881 0.3716629 0.3740324 0.4654708 0.4708619 0.5024946 0.5281248 0.7411325 0.7565018 0.8022916 0.8079732 0.8887659 0.9078339 0.9089436 0.9149060 0.9263303 0.9270242 0.9994778 1.0162391 1.0348521 1.0509021 1.1164959 1.1331333 1.1473002 1.1947385 1.2205012 1.2397255 1.2583439 1.2830956 1.4132845 1.4559169 1.5142078 1.5160358 1.5679844 1.5880654 1.6277368 1.6559905 1.6718428 1.7059601 1.7242638 1.7455870 1.7724356 1.7843001 1.8194993 1.8860131 1.9249213 1.9370284 1.9421401 1.9576368 1.9805611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1539.256 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 564.394 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.068 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.28571 0.08333 597 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842002 -3.4821185 -3.4810292 -3.4789656 -3.4729808 -3.4725336 -2.0987637 -2.0986570 -2.0980967 -2.0980486 -2.0979167 -2.0979072 -2.0978766 -2.0977860 -2.0965328 -2.0965239 -2.0838731 -2.0818642 -1.3137376 -1.2988279 -0.7760581 -0.7694529 -0.7683768 -0.7620772 -0.7587671 -0.7460659 -0.3533349 -0.3061536 0.0091074 0.0449672 0.0457851 0.0540483 0.0669548 0.1133819 0.1239954 0.1550859 0.2134930 0.2222034 0.2274778 0.2579652 0.2843823 0.3343694 0.3424100 0.3635904 0.3717045 0.3740300 0.4654793 0.4707623 0.5023911 0.5284181 0.7408564 0.7584588 0.8041590 0.8091963 0.8872435 0.9010691 0.9053495 0.9190264 0.9232621 0.9325119 0.9934287 1.0144441 1.0301818 1.0548192 1.1207961 1.1394548 1.1469011 1.1934927 1.2195179 1.2341647 1.2718422 1.2827855 1.4156514 1.4557770 1.5040951 1.5209720 1.5644961 1.5875530 1.6308327 1.6536772 1.6701263 1.7050646 1.7162772 1.7487060 1.7765185 1.7911394 1.8184630 1.8841939 1.9186940 1.9225816 1.9321874 1.9623763 1.9922902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4095.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1535.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 559.405 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.273 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.25000 0.28571 0.16667 598 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842011 -3.4821179 -3.4810294 -3.4789663 -3.4729804 -3.4725344 -2.0987677 -2.0986628 -2.0981056 -2.0980489 -2.0979315 -2.0979111 -2.0978962 -2.0978002 -2.0965364 -2.0965202 -2.0838726 -2.0818652 -1.3137374 -1.2988283 -0.7761217 -0.7694044 -0.7683506 -0.7620939 -0.7587613 -0.7460711 -0.3532242 -0.3062683 0.0088981 0.0447227 0.0459405 0.0540246 0.0670775 0.1131196 0.1244820 0.1552990 0.2132214 0.2223638 0.2274023 0.2576054 0.2843823 0.3344335 0.3425489 0.3635869 0.3718154 0.3740156 0.4654913 0.4704799 0.5021114 0.5291999 0.7405474 0.7640292 0.8091477 0.8127379 0.8826426 0.8896097 0.8975171 0.9184677 0.9255757 0.9392141 0.9809305 1.0041230 1.0293218 1.0579275 1.1272654 1.1434811 1.1615485 1.1926253 1.2179209 1.2297706 1.2749580 1.3026907 1.4221189 1.4549713 1.4873001 1.5233839 1.5560881 1.5873957 1.6369145 1.6472709 1.6622667 1.7005581 1.7094152 1.7546967 1.7769310 1.8019774 1.8253597 1.8775196 1.8922005 1.9115956 1.9191184 1.9741237 1.9917494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1471.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 643.149 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.602 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.28571 0.25000 599 MATRIX SIZE 954 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842014 -3.4821180 -3.4810298 -3.4789666 -3.4729810 -3.4725342 -2.0987752 -2.0986578 -2.0981079 -2.0980508 -2.0979440 -2.0979154 -2.0978883 -2.0978091 -2.0965389 -2.0965063 -2.0838719 -2.0818662 -1.3137375 -1.2988284 -0.7762075 -0.7693439 -0.7683060 -0.7621186 -0.7587524 -0.7460768 -0.3530719 -0.3064256 0.0086195 0.0444611 0.0460710 0.0539948 0.0672467 0.1127641 0.1251616 0.1555849 0.2128308 0.2225870 0.2272997 0.2571175 0.2843823 0.3345266 0.3427406 0.3635829 0.3719706 0.3739983 0.4655146 0.4700920 0.5017459 0.5302395 0.7409638 0.7725985 0.8154579 0.8184231 0.8736151 0.8788142 0.8883851 0.9124740 0.9307364 0.9457519 0.9679943 0.9929742 1.0270609 1.0614905 1.1285892 1.1447756 1.1819715 1.2036089 1.2170914 1.2270510 1.2692224 1.3330529 1.4304662 1.4503120 1.4714075 1.5230304 1.5461981 1.5884859 1.6271243 1.6471541 1.6513260 1.6960769 1.7114640 1.7620228 1.7642684 1.8163155 1.8319843 1.8654305 1.8745274 1.8943522 1.9214418 1.9808293 1.9859481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1587.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 1203.333 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.831 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.2, HORB = 0.0, DIAG = 1.7 K= 0.25000 0.28571 0.33333 600 MATRIX SIZE 950 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842015 -3.4821172 -3.4810297 -3.4789660 -3.4729802 -3.4725351 -2.0987753 -2.0986564 -2.0980976 -2.0980500 -2.0979351 -2.0979144 -2.0978649 -2.0978087 -2.0965477 -2.0964901 -2.0838708 -2.0818673 -1.3137379 -1.2988283 -0.7762899 -0.7692924 -0.7682541 -0.7621423 -0.7587430 -0.7460832 -0.3529183 -0.3065840 0.0083474 0.0442357 0.0461591 0.0539642 0.0674176 0.1124116 0.1258551 0.1558667 0.2124182 0.2228206 0.2272026 0.2566358 0.2843876 0.3346120 0.3429385 0.3635810 0.3721291 0.3739923 0.4655472 0.4697015 0.5013962 0.5312478 0.7423053 0.7831857 0.8202627 0.8262294 0.8613907 0.8706924 0.8789489 0.9053593 0.9355424 0.9512795 0.9584211 0.9832709 1.0227893 1.0661057 1.1260149 1.1479627 1.1888942 1.2168725 1.2242135 1.2350607 1.2633736 1.3566694 1.4304163 1.4467555 1.4699136 1.5197070 1.5373028 1.5820527 1.6107982 1.6421176 1.6477637 1.6980087 1.7198308 1.7445822 1.7757707 1.8136984 1.8311119 1.8500358 1.8706839 1.8889148 1.9311661 1.9778761 1.9949043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 951 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 951 128 allocate hpanel 0.9 MB dimensions 951 128 allocate spanelus 0.9 MB dimensions 951 128 allocate slen 0.9 MB dimensions 951 128 allocate x2 0.9 MB dimensions 951 128 allocate legendre 12.1 MB dimensions 951 13 128 allocate al,bl (row) 0.3 MB dimensions 951 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 951 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4778.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1535.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 567.713 Mflops Seclr4(Backtransform (CPU)) : 0.030 700.911 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.28571 0.41667 601 MATRIX SIZE 951 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842014 -3.4821169 -3.4810299 -3.4789660 -3.4729799 -3.4725353 -2.0987808 -2.0986544 -2.0980984 -2.0980502 -2.0979464 -2.0979165 -2.0978641 -2.0978078 -2.0965485 -2.0964980 -2.0838701 -2.0818683 -1.3137379 -1.2988283 -0.7763499 -0.7692610 -0.7682114 -0.7621606 -0.7587359 -0.7460883 -0.3528053 -0.3067006 0.0081525 0.0440805 0.0462064 0.0539434 0.0675433 0.1121542 0.1263727 0.1560683 0.2121022 0.2229943 0.2271304 0.2562857 0.2843883 0.3346765 0.3430850 0.3635793 0.3722439 0.3739811 0.4655773 0.4694112 0.5011475 0.5319619 0.7439275 0.7936429 0.8219622 0.8348896 0.8503428 0.8638169 0.8716539 0.8997331 0.9397740 0.9487041 0.9598664 0.9748910 1.0191944 1.0698375 1.1235350 1.1501737 1.1933056 1.2172309 1.2212096 1.2590887 1.2688128 1.3543850 1.4330992 1.4516322 1.4809193 1.5144854 1.5312144 1.5543604 1.6120391 1.6342880 1.6471075 1.6996505 1.7278912 1.7401968 1.7872946 1.7943412 1.8212807 1.8404303 1.8781526 1.8889634 1.9397083 1.9855927 1.9996993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1550.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 578.834 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.602 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.28571 0.50000 602 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842016 -3.4821169 -3.4810299 -3.4789660 -3.4729805 -3.4725357 -2.0987774 -2.0986535 -2.0981048 -2.0980499 -2.0979689 -2.0979258 -2.0978592 -2.0978133 -2.0965557 -2.0965124 -2.0838699 -2.0818688 -1.3137379 -1.2988282 -0.7763723 -0.7692507 -0.7681950 -0.7621687 -0.7587334 -0.7460911 -0.3527638 -0.3067437 0.0080817 0.0440252 0.0462202 0.0539357 0.0675894 0.1120600 0.1265635 0.1561406 0.2119837 0.2230572 0.2271044 0.2561582 0.2843869 0.3346985 0.3431385 0.3635793 0.3722830 0.3739706 0.4655891 0.4693032 0.5010577 0.5322153 0.7446771 0.7987546 0.8218311 0.8421412 0.8427397 0.8597593 0.8695507 0.8975632 0.9433645 0.9443185 0.9644376 0.9693337 1.0178464 1.0712392 1.1225956 1.1508927 1.1952022 1.2182665 1.2189446 1.2575402 1.2880775 1.3420346 1.4395193 1.4529436 1.4945926 1.5111380 1.5298216 1.5328107 1.6158337 1.6298933 1.6470266 1.7000802 1.7234769 1.7539327 1.7774045 1.8007135 1.8065160 1.8392176 1.8843092 1.8875603 1.9423495 1.9933455 1.9994738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1659.981 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 564.394 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.136 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.32143 0.00000 603 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841833 -3.4824054 -3.4807501 -3.4789904 -3.4729467 -3.4725643 -2.0987504 -2.0986380 -2.0981186 -2.0980711 -2.0979289 -2.0979276 -2.0978743 -2.0977909 -2.0965137 -2.0965072 -2.0835346 -2.0818206 -1.3130666 -1.3003641 -0.7760773 -0.7703333 -0.7684733 -0.7627557 -0.7578831 -0.7468562 -0.3471223 -0.3060259 0.0090275 0.0397570 0.0483016 0.0554664 0.0725101 0.1127915 0.1189541 0.1448805 0.2193276 0.2278532 0.2302502 0.2564737 0.2877766 0.3275644 0.3403419 0.3611119 0.3669267 0.3741089 0.4626238 0.4646160 0.4956675 0.5230960 0.7418950 0.7564449 0.7984066 0.8136816 0.8973863 0.9019414 0.9062391 0.9189265 0.9309618 0.9380444 0.9929881 1.0168396 1.0589613 1.0634711 1.1188005 1.1316635 1.1469470 1.1926674 1.2419688 1.2529840 1.2612742 1.2881752 1.3991106 1.4435209 1.4982840 1.5127063 1.5900223 1.6054621 1.6416487 1.6518446 1.6555771 1.6981326 1.7241384 1.7460664 1.7855564 1.7928681 1.8202639 1.8704615 1.9155265 1.9222605 1.9315250 1.9496389 1.9801153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5643.937 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1727.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 875.029 Mflops Seclr4(Backtransform (CPU)) : 0.080 260.085 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.25000 0.32143 0.08333 604 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841835 -3.4824052 -3.4807498 -3.4789896 -3.4729457 -3.4725657 -2.0987447 -2.0986381 -2.0981074 -2.0980664 -2.0979358 -2.0979184 -2.0978667 -2.0977977 -2.0965291 -2.0964975 -2.0835342 -2.0818209 -1.3130666 -1.3003637 -0.7760979 -0.7703224 -0.7684559 -0.7627576 -0.7578815 -0.7468596 -0.3470786 -0.3060679 0.0089162 0.0396558 0.0483576 0.0554576 0.0725577 0.1126841 0.1192074 0.1449605 0.2193132 0.2278225 0.2302209 0.2563588 0.2877835 0.3275836 0.3403691 0.3611140 0.3669654 0.3741040 0.4625542 0.4646044 0.4955434 0.5232815 0.7419588 0.7583362 0.8001539 0.8146879 0.8951130 0.8978122 0.9043429 0.9203109 0.9292231 0.9415822 0.9903819 1.0164044 1.0419506 1.0726256 1.1249417 1.1395012 1.1447887 1.1927762 1.2415724 1.2458854 1.2718311 1.2902592 1.4022747 1.4443467 1.4938678 1.5129909 1.5808937 1.6070390 1.6447223 1.6493455 1.6572922 1.6971420 1.7133322 1.7550079 1.7854488 1.7999886 1.8193659 1.8643560 1.9095507 1.9142061 1.9340958 1.9429931 1.9895952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5661.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1975.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 612.092 Mflops Seclr4(Backtransform (CPU)) : 0.080 260.635 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.6, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.32143 0.16667 605 MATRIX SIZE 947 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841829 -3.4824056 -3.4807493 -3.4789899 -3.4729464 -3.4725655 -2.0987458 -2.0986411 -2.0981036 -2.0980672 -2.0979417 -2.0979134 -2.0978812 -2.0977961 -2.0965307 -2.0965121 -2.0835337 -2.0818219 -1.3130667 -1.3003634 -0.7761564 -0.7703001 -0.7684114 -0.7627664 -0.7578766 -0.7468678 -0.3469576 -0.3061825 0.0086149 0.0393810 0.0484993 0.0554379 0.0726867 0.1123892 0.1199058 0.1451751 0.2192608 0.2277377 0.2301417 0.2560419 0.2877878 0.3276503 0.3404488 0.3611185 0.3670702 0.3740874 0.4623728 0.4645823 0.4952173 0.5237682 0.7425923 0.7636277 0.8048545 0.8175724 0.8878722 0.8894844 0.8990760 0.9211940 0.9280273 0.9479831 0.9838897 1.0132442 1.0234393 1.0777778 1.1313386 1.1393932 1.1650176 1.1941378 1.2399040 1.2417661 1.2723723 1.3093806 1.4103697 1.4466263 1.4813397 1.5136423 1.5642596 1.6076772 1.6391542 1.6498176 1.6586481 1.6964120 1.7033919 1.7623189 1.7805812 1.8137643 1.8246680 1.8514051 1.8894223 1.9084859 1.9246332 1.9511101 1.9858565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4718.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1572.737 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 592.864 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.508 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.32143 0.25000 606 MATRIX SIZE 947 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841831 -3.4824051 -3.4807496 -3.4789900 -3.4729468 -3.4725650 -2.0987492 -2.0986456 -2.0981042 -2.0980676 -2.0979358 -2.0979170 -2.0978655 -2.0978071 -2.0965308 -2.0964979 -2.0835330 -2.0818225 -1.3130666 -1.3003635 -0.7762335 -0.7702706 -0.7683472 -0.7627789 -0.7578709 -0.7468778 -0.3467905 -0.3063403 0.0082120 0.0390135 0.0486790 0.0554111 0.0728642 0.1119909 0.1208736 0.1454557 0.2191569 0.2276276 0.2300448 0.2556113 0.2877941 0.3277468 0.3405658 0.3611227 0.3672161 0.3740657 0.4621273 0.4645386 0.4947854 0.5243899 0.7443892 0.7715667 0.8109208 0.8220479 0.8754042 0.8821663 0.8923394 0.9157520 0.9314970 0.9546497 0.9757108 1.0025324 1.0144264 1.0821721 1.1291303 1.1424034 1.1844602 1.2085416 1.2388795 1.2402041 1.2655032 1.3382246 1.4193420 1.4481463 1.4663435 1.5143322 1.5481747 1.6038009 1.6243620 1.6442982 1.6657747 1.6876517 1.7116557 1.7590657 1.7709625 1.8190540 1.8355328 1.8486224 1.8702178 1.9026612 1.9243492 1.9579530 1.9708356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1597.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 567.230 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.153 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.32143 0.33333 607 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841832 -3.4824048 -3.4807498 -3.4789896 -3.4729459 -3.4725655 -2.0987481 -2.0986444 -2.0981109 -2.0980647 -2.0979348 -2.0979218 -2.0978531 -2.0978056 -2.0965300 -2.0964865 -2.0835322 -2.0818236 -1.3130669 -1.3003631 -0.7763087 -0.7702461 -0.7682813 -0.7627912 -0.7578645 -0.7468885 -0.3466219 -0.3064993 0.0078193 0.0386508 0.0488445 0.0553843 0.0730442 0.1115966 0.1218583 0.1457227 0.2190154 0.2275254 0.2299633 0.2551897 0.2877991 0.3278420 0.3406830 0.3611284 0.3673661 0.3740476 0.4618872 0.4644893 0.4943758 0.5249676 0.7472474 0.7811297 0.8155199 0.8280818 0.8632443 0.8741443 0.8863119 0.9073421 0.9361709 0.9603865 0.9681805 0.9913264 1.0097418 1.0867734 1.1234978 1.1493164 1.1870090 1.2313999 1.2388438 1.2494659 1.2589604 1.3624606 1.4206166 1.4446943 1.4672828 1.5147862 1.5345033 1.5815654 1.6203312 1.6385569 1.6659795 1.6873094 1.7223309 1.7414417 1.7739380 1.8047297 1.8447557 1.8532781 1.8624463 1.8971147 1.9352918 1.9545491 1.9688683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4748.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1612.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 578.457 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.354 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.32143 0.41667 608 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841837 -3.4824039 -3.4807501 -3.4789899 -3.4729457 -3.4725669 -2.0987525 -2.0986364 -2.0981131 -2.0980676 -2.0979641 -2.0979249 -2.0978554 -2.0978125 -2.0965395 -2.0964934 -2.0835317 -2.0818246 -1.3130670 -1.3003633 -0.7763633 -0.7702314 -0.7682321 -0.7628022 -0.7578609 -0.7468975 -0.3464977 -0.3066166 0.0075377 0.0383882 0.0489566 0.0553640 0.0731773 0.1113086 0.1225890 0.1459080 0.2188865 0.2274555 0.2299099 0.2548859 0.2878030 0.3279096 0.3407713 0.3611312 0.3674715 0.3740274 0.4617136 0.4644478 0.4940866 0.5253621 0.7501387 0.7902709 0.8165921 0.8344794 0.8545877 0.8659309 0.8839486 0.8989413 0.9404868 0.9592006 0.9684486 0.9831401 1.0064704 1.0906236 1.1192727 1.1546525 1.1872016 1.2330602 1.2380722 1.2529944 1.2852635 1.3579985 1.4265414 1.4451369 1.4824394 1.5156868 1.5232006 1.5490730 1.6237306 1.6334820 1.6631496 1.6909218 1.7203104 1.7398290 1.7750574 1.7952371 1.8364348 1.8477654 1.8767723 1.8932379 1.9413301 1.9614042 1.9706014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4733.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1703.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 954.590 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.165 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.25000 0.32143 0.50000 609 MATRIX SIZE 948 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841832 -3.4824040 -3.4807499 -3.4789898 -3.4729462 -3.4725669 -2.0987513 -2.0986304 -2.0981149 -2.0980677 -2.0979704 -2.0979312 -2.0978515 -2.0978015 -2.0965465 -2.0965062 -2.0835315 -2.0818247 -1.3130670 -1.3003633 -0.7763833 -0.7702259 -0.7682131 -0.7628068 -0.7578580 -0.7469003 -0.3464520 -0.3066600 0.0074365 0.0382923 0.0489959 0.0553572 0.0732266 0.1112044 0.1228601 0.1459745 0.2188346 0.2274319 0.2298922 0.2547772 0.2878039 0.3279335 0.3408015 0.3611323 0.3675092 0.3740240 0.4616512 0.4644399 0.4939832 0.5254993 0.7514039 0.7945894 0.8161225 0.8369605 0.8529194 0.8608317 0.8846573 0.8945217 0.9426509 0.9565361 0.9715686 0.9789884 1.0052724 1.0922131 1.1176512 1.1566561 1.1871798 1.2327815 1.2378478 1.2513160 1.3117068 1.3378885 1.4391401 1.4405523 1.5020893 1.5112389 1.5207811 1.5253080 1.6284927 1.6286776 1.6623598 1.6926816 1.7140523 1.7470632 1.7696340 1.7980687 1.8266816 1.8477058 1.8859746 1.8889693 1.9435196 1.9621410 1.9758002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1562.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 546.219 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.628 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.0, HORB = 0.0, DIAG = 2.8 K= 0.25000 0.35714 0.00000 610 MATRIX SIZE 945 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841325 -3.4826821 -3.4804802 -3.4790458 -3.4729103 -3.4725996 -2.0987042 -2.0986295 -2.0981176 -2.0980773 -2.0979569 -2.0979290 -2.0978617 -2.0977819 -2.0965211 -2.0965199 -2.0832044 -2.0818077 -1.3122768 -1.3019310 -0.7758807 -0.7710824 -0.7684720 -0.7635913 -0.7569296 -0.7478382 -0.3407189 -0.3066094 0.0094802 0.0346571 0.0505034 0.0565281 0.0782291 0.1114054 0.1148189 0.1354993 0.2250324 0.2298891 0.2364783 0.2550617 0.2912116 0.3207979 0.3392458 0.3584374 0.3626292 0.3738417 0.4558361 0.4614991 0.4919127 0.5180896 0.7435846 0.7567402 0.7970893 0.8169341 0.8964830 0.9011416 0.9075089 0.9190398 0.9309215 0.9518825 0.9918904 1.0175539 1.0720378 1.0779789 1.1225196 1.1304671 1.1441017 1.1890320 1.2573256 1.2650633 1.2746726 1.3050633 1.3875547 1.4300294 1.4859785 1.4990294 1.5892584 1.6347886 1.6395099 1.6513416 1.6564801 1.6897677 1.7318986 1.7416124 1.7850634 1.7996523 1.8211761 1.8698647 1.8880568 1.9065592 1.9348983 1.9524020 1.9884910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 565.751 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.312 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.35714 0.08333 611 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841321 -3.4826818 -3.4804804 -3.4790454 -3.4729094 -3.4725995 -2.0987062 -2.0986317 -2.0981151 -2.0980666 -2.0979470 -2.0979252 -2.0978559 -2.0977947 -2.0965143 -2.0964926 -2.0832045 -2.0818079 -1.3122766 -1.3019310 -0.7758991 -0.7710788 -0.7684541 -0.7635925 -0.7569279 -0.7478401 -0.3406735 -0.3066466 0.0093309 0.0345221 0.0505713 0.0565252 0.0782727 0.1112977 0.1151309 0.1355951 0.2250565 0.2298607 0.2363962 0.2549673 0.2912189 0.3208196 0.3392687 0.3584516 0.3626592 0.3738324 0.4557928 0.4614428 0.4918041 0.5181897 0.7439759 0.7585831 0.7985801 0.8176613 0.8932439 0.9000605 0.9046012 0.9186770 0.9331039 0.9530483 0.9907092 1.0163694 1.0505094 1.0896104 1.1292917 1.1378212 1.1417860 1.1899897 1.2567102 1.2645448 1.2771865 1.3078657 1.3913706 1.4320195 1.4826273 1.4988524 1.5824371 1.6312774 1.6380228 1.6509380 1.6636759 1.6865918 1.7184142 1.7546721 1.7842358 1.8040444 1.8221675 1.8592926 1.8895597 1.9000691 1.9327428 1.9518525 1.9953859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3494.008 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1582.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 559.041 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.750 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.35714 0.16667 612 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841318 -3.4826821 -3.4804800 -3.4790459 -3.4729100 -3.4725994 -2.0987033 -2.0986288 -2.0981153 -2.0980746 -2.0979499 -2.0979242 -2.0978678 -2.0977964 -2.0965151 -2.0965017 -2.0832040 -2.0818085 -1.3122767 -1.3019310 -0.7759507 -0.7710690 -0.7684062 -0.7635935 -0.7569263 -0.7478504 -0.3405495 -0.3067487 0.0089277 0.0341553 0.0507470 0.0565184 0.0783943 0.1110027 0.1159860 0.1358478 0.2251160 0.2297877 0.2361568 0.2547138 0.2912289 0.3208664 0.3393261 0.3584952 0.3627233 0.3738097 0.4556784 0.4612857 0.4915092 0.5184395 0.7454908 0.7636267 0.8026317 0.8196780 0.8853022 0.8953393 0.8984977 0.9190223 0.9358397 0.9565129 0.9873163 1.0128317 1.0265424 1.0947383 1.1326957 1.1363642 1.1648935 1.1932506 1.2555459 1.2638512 1.2776222 1.3218140 1.4006289 1.4377510 1.4727159 1.4984883 1.5667437 1.6227323 1.6356845 1.6482281 1.6711388 1.6877015 1.7042107 1.7621016 1.7800361 1.8083353 1.8303449 1.8435291 1.8803583 1.8988848 1.9287783 1.9519058 1.9955021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6943.647 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 2450.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 957.744 Mflops Seclr4(Backtransform (CPU)) : 0.060 343.124 Mflops TIME HAMILT (CPU) = 2.0, HNS = 0.8, HORB = 0.0, DIAG = 1.6 K= 0.25000 0.35714 0.25000 613 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841323 -3.4826817 -3.4804797 -3.4790461 -3.4729096 -3.4725990 -2.0987026 -2.0986315 -2.0981088 -2.0980772 -2.0979578 -2.0979192 -2.0978466 -2.0977967 -2.0965015 -2.0964881 -2.0832031 -2.0818092 -1.3122766 -1.3019308 -0.7760192 -0.7710571 -0.7683392 -0.7635925 -0.7569249 -0.7478623 -0.3403788 -0.3068895 0.0083898 0.0336609 0.0509744 0.0565088 0.0785622 0.1106063 0.1171704 0.1361732 0.2251810 0.2296870 0.2358365 0.2543718 0.2912434 0.3209357 0.3394109 0.3585545 0.3628185 0.3737840 0.4555250 0.4610654 0.4911237 0.5187439 0.7485382 0.7709857 0.8078950 0.8226467 0.8746527 0.8872163 0.8936441 0.9181355 0.9370006 0.9617262 0.9820744 1.0044206 1.0109412 1.0982788 1.1272235 1.1409537 1.1811003 1.2095271 1.2549237 1.2633711 1.2751383 1.3463724 1.4101524 1.4445959 1.4603147 1.4982073 1.5494778 1.6043688 1.6343791 1.6441261 1.6751678 1.6902372 1.6997017 1.7582779 1.7669670 1.7998936 1.8436269 1.8459559 1.8675633 1.9094935 1.9294504 1.9462216 1.9822765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5572.646 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2038.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 768.641 Mflops Seclr4(Backtransform (CPU)) : 0.080 257.890 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.25000 0.35714 0.33333 614 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841321 -3.4826814 -3.4804801 -3.4790459 -3.4729094 -3.4725992 -2.0987043 -2.0986341 -2.0981058 -2.0980781 -2.0979459 -2.0979249 -2.0978418 -2.0978096 -2.0965120 -2.0964814 -2.0832025 -2.0818099 -1.3122767 -1.3019306 -0.7760855 -0.7710453 -0.7682716 -0.7635936 -0.7569233 -0.7478765 -0.3402064 -0.3070323 0.0078659 0.0331733 0.0511878 0.0564982 0.0787331 0.1102169 0.1183756 0.1364739 0.2252246 0.2295796 0.2355212 0.2540372 0.2912606 0.3210024 0.3394931 0.3586049 0.3629163 0.3737591 0.4553686 0.4608434 0.4907603 0.5190071 0.7527665 0.7795580 0.8118139 0.8264369 0.8642773 0.8780455 0.8910492 0.9135377 0.9380362 0.9673975 0.9756307 0.9928102 1.0052426 1.1021586 1.1211971 1.1469728 1.1826658 1.2288368 1.2592967 1.2669613 1.2758252 1.3707675 1.4115892 1.4417247 1.4653973 1.4983345 1.5342109 1.5773739 1.6334591 1.6419645 1.6772113 1.6860535 1.7058894 1.7416525 1.7561376 1.7945915 1.8376373 1.8534184 1.8795908 1.9190612 1.9320225 1.9437971 1.9689857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1592.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 595.350 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.753 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.35714 0.41667 615 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841322 -3.4826811 -3.4804804 -3.4790459 -3.4729094 -3.4726004 -2.0987090 -2.0986257 -2.0981183 -2.0980817 -2.0979609 -2.0979318 -2.0978451 -2.0978128 -2.0965265 -2.0964896 -2.0832023 -2.0818108 -1.3122771 -1.3019308 -0.7761340 -0.7710401 -0.7682233 -0.7635976 -0.7569219 -0.7478873 -0.3400792 -0.3071377 0.0074909 0.0328188 0.0513350 0.0564897 0.0788603 0.1099348 0.1192712 0.1366766 0.2252406 0.2294978 0.2352955 0.2537997 0.2912711 0.3210499 0.3395518 0.3586400 0.3629871 0.3737390 0.4552548 0.4606788 0.4905058 0.5191737 0.7568310 0.7874265 0.8124436 0.8299723 0.8584635 0.8688224 0.8922006 0.9058909 0.9396219 0.9694141 0.9724379 0.9866290 1.0013457 1.1064687 1.1159175 1.1515676 1.1821901 1.2311286 1.2600705 1.2710463 1.3008446 1.3663005 1.4183624 1.4429896 1.4797489 1.5000310 1.5225430 1.5470787 1.6315794 1.6428026 1.6746533 1.6901731 1.7042069 1.7274775 1.7506854 1.7933322 1.8330577 1.8524572 1.8972427 1.9196644 1.9287209 1.9548814 1.9637415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 572.989 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.153 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.35714 0.50000 616 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841320 -3.4826812 -3.4804805 -3.4790460 -3.4729100 -3.4726002 -2.0987088 -2.0986250 -2.0981268 -2.0980790 -2.0979659 -2.0979381 -2.0978454 -2.0978023 -2.0965331 -2.0964973 -2.0832022 -2.0818110 -1.3122773 -1.3019307 -0.7761519 -0.7710385 -0.7682041 -0.7635996 -0.7569205 -0.7478907 -0.3400324 -0.3071769 0.0073557 0.0326900 0.0513872 0.0564869 0.0789071 0.1098322 0.1196028 0.1367473 0.2252431 0.2294679 0.2352142 0.2537150 0.2912749 0.3210690 0.3395730 0.3586509 0.3630123 0.3737315 0.4552118 0.4606200 0.4904146 0.5192311 0.7585971 0.7909909 0.8118638 0.8309916 0.8596070 0.8623114 0.8960322 0.8995054 0.9404766 0.9670688 0.9742885 0.9847837 0.9997679 1.1105701 1.1115908 1.1532735 1.1819553 1.2303307 1.2599480 1.2712583 1.3350831 1.3365381 1.4284716 1.4433466 1.4889289 1.5038493 1.5207310 1.5250200 1.6307250 1.6436080 1.6740363 1.6950602 1.6973292 1.7243621 1.7488369 1.7926322 1.8369067 1.8455602 1.9101245 1.9150998 1.9288695 1.9483089 1.9741805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 799.269 Mflops Seclr4(Backtransform (CPU)) : 0.090 226.290 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.25000 0.39286 0.00000 617 MATRIX SIZE 941 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840481 -3.4829442 -3.4802243 -3.4791327 -3.4728721 -3.4726356 -2.0986841 -2.0986239 -2.0981186 -2.0980726 -2.0979608 -2.0979286 -2.0978423 -2.0977978 -2.0965139 -2.0965122 -2.0828946 -2.0818316 -1.3113623 -1.3034958 -0.7754819 -0.7717272 -0.7683879 -0.7645198 -0.7559148 -0.7489482 -0.3343643 -0.3080019 0.0105663 0.0298305 0.0523386 0.0571470 0.0839020 0.1093036 0.1118161 0.1272927 0.2299087 0.2312264 0.2428855 0.2542581 0.2943095 0.3145496 0.3388954 0.3546473 0.3604371 0.3728915 0.4505895 0.4564170 0.4915203 0.5131627 0.7459109 0.7566362 0.7985771 0.8177372 0.8947998 0.8960886 0.9130707 0.9170598 0.9301439 0.9626707 0.9973574 1.0200394 1.0751533 1.0874097 1.1280866 1.1296598 1.1429391 1.1825237 1.2652430 1.2713031 1.2975833 1.3322355 1.3863846 1.4157453 1.4801914 1.4804509 1.5874424 1.6109894 1.6488160 1.6521697 1.6622264 1.6844675 1.7402940 1.7445697 1.7703355 1.8151698 1.8352355 1.8715454 1.8785486 1.8840872 1.9500083 1.9532147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4658.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1552.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 559.041 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.527 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.39286 0.08333 618 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840483 -3.4829446 -3.4802245 -3.4791328 -3.4728717 -3.4726356 -2.0986865 -2.0986250 -2.0981259 -2.0980768 -2.0979636 -2.0979359 -2.0978549 -2.0977981 -2.0965103 -2.0964883 -2.0828946 -2.0818318 -1.3113626 -1.3034959 -0.7754991 -0.7717273 -0.7683708 -0.7645176 -0.7559165 -0.7489522 -0.3343214 -0.3080301 0.0103787 0.0296569 0.0524173 0.0571549 0.0839398 0.1092152 0.1121493 0.1274171 0.2299388 0.2312023 0.2427728 0.2541919 0.2943145 0.3145576 0.3389141 0.3546898 0.3604333 0.3728832 0.4505490 0.4563069 0.4914326 0.5131974 0.7465834 0.7584176 0.7997280 0.8181905 0.8904441 0.8975870 0.9096330 0.9153415 0.9345664 0.9633037 0.9960362 1.0188343 1.0539067 1.0985967 1.1295772 1.1388189 1.1425341 1.1840754 1.2657021 1.2723373 1.2983085 1.3341293 1.3896401 1.4192884 1.4741874 1.4834288 1.5816684 1.6109271 1.6477743 1.6513853 1.6613658 1.6809899 1.7321011 1.7531264 1.7706751 1.8168868 1.8358778 1.8603032 1.8759764 1.8868985 1.9458561 1.9566262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1582.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 610.974 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.527 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.25000 0.39286 0.16667 619 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840484 -3.4829442 -3.4802244 -3.4791333 -3.4728718 -3.4726356 -2.0986890 -2.0986229 -2.0981231 -2.0980874 -2.0979566 -2.0979345 -2.0978548 -2.0978000 -2.0965139 -2.0964961 -2.0828940 -2.0818323 -1.3113625 -1.3034961 -0.7755438 -0.7717265 -0.7683237 -0.7645104 -0.7559196 -0.7489627 -0.3342044 -0.3081078 0.0098760 0.0291874 0.0526238 0.0571771 0.0840453 0.1089692 0.1130752 0.1277462 0.2300183 0.2311420 0.2424497 0.2540174 0.2943369 0.3145805 0.3389718 0.3548053 0.3604208 0.3728633 0.4504457 0.4560077 0.4912057 0.5132773 0.7488639 0.7632740 0.8028598 0.8194080 0.8828668 0.8969410 0.9006672 0.9159228 0.9410298 0.9649773 0.9920278 1.0150448 1.0289426 1.1016394 1.1286264 1.1417565 1.1635680 1.1887902 1.2643990 1.2766694 1.3007389 1.3421796 1.3975326 1.4293526 1.4644438 1.4841920 1.5680217 1.6063728 1.6431670 1.6504914 1.6604386 1.6760015 1.7228155 1.7547462 1.7739486 1.8092185 1.8417534 1.8435980 1.8757317 1.8927085 1.9447340 1.9537386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3460.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 567.921 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.437 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.39286 0.25000 620 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840482 -3.4829442 -3.4802239 -3.4791333 -3.4728716 -3.4726352 -2.0986858 -2.0986219 -2.0981150 -2.0980886 -2.0979645 -2.0979264 -2.0978378 -2.0978009 -2.0965010 -2.0964863 -2.0828935 -2.0818327 -1.3113624 -1.3034960 -0.7756026 -0.7717268 -0.7682583 -0.7644989 -0.7559215 -0.7489768 -0.3340435 -0.3082152 0.0092061 0.0285559 0.0528914 0.0572062 0.0841920 0.1086357 0.1143631 0.1281672 0.2301229 0.2310593 0.2420046 0.2537902 0.2943679 0.3146117 0.3390484 0.3549642 0.3604110 0.3728366 0.4503072 0.4556025 0.4909159 0.5133622 0.7529553 0.7702377 0.8068874 0.8210949 0.8735351 0.8889471 0.8975237 0.9168915 0.9450860 0.9673796 0.9859245 1.0029010 1.0161357 1.1014910 1.1268264 1.1433958 1.1769885 1.2035838 1.2652222 1.2806647 1.3043045 1.3595295 1.4059886 1.4423598 1.4534799 1.4831283 1.5517490 1.5917331 1.6371628 1.6514143 1.6611734 1.6739323 1.7128010 1.7463542 1.7689380 1.7923488 1.8337918 1.8580852 1.8785543 1.9079657 1.9412712 1.9501836 1.9982111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3482.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1639.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 568.637 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.236 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.39286 0.33333 621 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840488 -3.4829442 -3.4802240 -3.4791332 -3.4728712 -3.4726356 -2.0986858 -2.0986300 -2.0981163 -2.0980884 -2.0979680 -2.0979332 -2.0978322 -2.0978020 -2.0965072 -2.0964815 -2.0828929 -2.0818334 -1.3113627 -1.3034958 -0.7756606 -0.7717293 -0.7681942 -0.7644888 -0.7559239 -0.7489914 -0.3338809 -0.3083247 0.0085534 0.0279344 0.0531434 0.0572311 0.0843401 0.1083087 0.1156753 0.1285537 0.2302223 0.2309692 0.2415496 0.2535683 0.2943971 0.3146422 0.3391250 0.3551191 0.3604003 0.3728124 0.4501665 0.4551949 0.4906371 0.5134174 0.7583228 0.7781147 0.8097328 0.8231361 0.8647305 0.8788248 0.8978800 0.9169127 0.9445114 0.9705002 0.9799131 0.9889604 1.0121641 1.1013273 1.1252661 1.1452832 1.1794169 1.2168960 1.2772449 1.2832013 1.3084858 1.3821908 1.4074393 1.4395065 1.4644503 1.4803704 1.5365860 1.5688198 1.6325922 1.6535359 1.6630954 1.6732420 1.7053183 1.7328217 1.7439208 1.7928916 1.8306739 1.8633274 1.9002225 1.9177208 1.9329191 1.9536056 1.9853763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4658.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1552.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 989.453 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.750 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.25000 0.39286 0.41667 622 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4840488 -3.4829438 -3.4802239 -3.4791334 -3.4728719 -3.4726363 -2.0986846 -2.0986182 -2.0981213 -2.0981013 -2.0979733 -2.0979447 -2.0978314 -2.0978110 -2.0965230 -2.0964909 -2.0828927 -2.0818339 -1.3113627 -1.3034962 -0.7757021 -0.7717324 -0.7681465 -0.7644843 -0.7559252 -0.7490025 -0.3337607 -0.3084060 0.0080872 0.0274858 0.0533178 0.0572484 0.0844503 0.1080734 0.1166519 0.1288126 0.2302942 0.2308984 0.2412119 0.2534120 0.2944172 0.3146640 0.3391801 0.3552330 0.3603925 0.3727874 0.4500653 0.4549007 0.4904431 0.5134393 0.7633951 0.7850505 0.8099306 0.8248685 0.8601511 0.8695482 0.9004380 0.9145158 0.9413555 0.9730862 0.9760495 0.9816378 1.0097034 1.1014652 1.1244073 1.1462583 1.1804305 1.2191299 1.2830946 1.2963843 1.3190968 1.3798469 1.4155479 1.4433619 1.4724627 1.4835753 1.5255755 1.5437850 1.6294861 1.6549084 1.6671255 1.6719366 1.7013650 1.7143789 1.7317785 1.7872897 1.8398152 1.8654089 1.9071258 1.9221403 1.9381879 1.9489423 1.9896589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 573.806 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.437 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.39286 0.50000 623 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840482 -3.4829442 -3.4802242 -3.4791326 -3.4728714 -3.4726360 -2.0986857 -2.0986164 -2.0981260 -2.0980993 -2.0979441 -2.0979416 -2.0978294 -2.0978143 -2.0965223 -2.0964770 -2.0828925 -2.0818341 -1.3113629 -1.3034959 -0.7757165 -0.7717309 -0.7681299 -0.7644811 -0.7559246 -0.7490074 -0.3337164 -0.3084359 0.0079188 0.0273224 0.0533810 0.0572552 0.0844914 0.1079895 0.1170155 0.1289028 0.2303211 0.2308703 0.2410891 0.2533559 0.2944266 0.3146708 0.3391993 0.3552773 0.3603908 0.3727864 0.4500289 0.4547955 0.4903748 0.5134447 0.7656066 0.7880581 0.8093295 0.8252795 0.8614992 0.8633016 0.9030267 0.9117282 0.9400073 0.9724635 0.9762284 0.9796887 1.0087533 1.1015765 1.1241685 1.1464646 1.1809624 1.2186991 1.2834297 1.3010881 1.3362807 1.3619387 1.4256673 1.4504558 1.4658891 1.4929168 1.5244528 1.5270320 1.6283392 1.6552687 1.6696175 1.6722424 1.6961344 1.7092300 1.7285095 1.7836098 1.8501183 1.8606871 1.9061452 1.9258397 1.9387037 1.9478225 1.9981335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 738.297 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.25000 0.42857 0.00000 624 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839327 -3.4831881 -3.4799853 -3.4792502 -3.4728324 -3.4726734 -2.0986540 -2.0986245 -2.0981126 -2.0981044 -2.0979626 -2.0979348 -2.0978291 -2.0978052 -2.0965117 -2.0965101 -2.0826135 -2.0818977 -1.3103220 -1.3050267 -0.7749316 -0.7723309 -0.7681645 -0.7654676 -0.7548472 -0.7501340 -0.3282707 -0.3102994 0.0123004 0.0253403 0.0538727 0.0572731 0.0893641 0.1065327 0.1102162 0.1205345 0.2324424 0.2331361 0.2484323 0.2543427 0.2968225 0.3090598 0.3393433 0.3502307 0.3605635 0.3710466 0.4469508 0.4511275 0.4933009 0.5084219 0.7484492 0.7558811 0.8022102 0.8167153 0.8923616 0.8943950 0.9108951 0.9138552 0.9362168 0.9665948 1.0074240 1.0258920 1.0734190 1.0878331 1.1311687 1.1336072 1.1434252 1.1727830 1.2718591 1.2754365 1.3185886 1.3575531 1.4018029 1.4032862 1.4607980 1.4846873 1.5797051 1.5835018 1.6333119 1.6383647 1.6655384 1.6805730 1.7543993 1.7569921 1.7741830 1.8319659 1.8462583 1.8593110 1.8757222 1.8845518 1.9545132 1.9695247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3494.008 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1582.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 570.450 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.527 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.42857 0.08333 625 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839332 -3.4831887 -3.4799855 -3.4792504 -3.4728321 -3.4726734 -2.0986659 -2.0986274 -2.0981272 -2.0980990 -2.0979700 -2.0979406 -2.0978392 -2.0978038 -2.0965103 -2.0964832 -2.0826135 -2.0818979 -1.3103222 -1.3050269 -0.7749467 -0.7723338 -0.7681492 -0.7654629 -0.7548499 -0.7501385 -0.3282345 -0.3103152 0.0120808 0.0251310 0.0539565 0.0572986 0.0893942 0.1064732 0.1105440 0.1206960 0.2324187 0.2331535 0.2483130 0.2543064 0.2968334 0.3090594 0.3393652 0.3502789 0.3605446 0.3710409 0.4468983 0.4509920 0.4932320 0.5084147 0.7493790 0.7575684 0.8029986 0.8169784 0.8885860 0.8958335 0.9096104 0.9117085 0.9395028 0.9673955 1.0047378 1.0256991 1.0542957 1.0958073 1.1306641 1.1422908 1.1448493 1.1751057 1.2722309 1.2768178 1.3204879 1.3596790 1.3981487 1.4126051 1.4587592 1.4845381 1.5762177 1.5841876 1.6305423 1.6354602 1.6638426 1.6787707 1.7502970 1.7580295 1.7745250 1.8309466 1.8441446 1.8537932 1.8763211 1.8872543 1.9551678 1.9674966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1562.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 673.779 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.396 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.25000 0.42857 0.16667 626 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839331 -3.4831889 -3.4799858 -3.4792505 -3.4728327 -3.4726734 -2.0986663 -2.0986272 -2.0981290 -2.0981060 -2.0979713 -2.0979414 -2.0978488 -2.0978067 -2.0965141 -2.0964975 -2.0826134 -2.0818983 -1.3103222 -1.3050269 -0.7749850 -0.7723423 -0.7681064 -0.7654484 -0.7548545 -0.7501500 -0.3281355 -0.3103592 0.0114928 0.0245662 0.0541775 0.0573680 0.0894783 0.1063109 0.1114539 0.1211241 0.2323571 0.2331965 0.2479778 0.2542090 0.2968662 0.3090595 0.3394300 0.3504159 0.3605013 0.3710167 0.4467550 0.4506232 0.4930539 0.5083847 0.7523063 0.7622075 0.8051167 0.8176676 0.8818107 0.8946068 0.9036176 0.9127128 0.9457468 0.9694557 0.9970062 1.0250656 1.0289839 1.0957643 1.1298669 1.1450831 1.1631691 1.1816214 1.2718365 1.2835136 1.3257596 1.3659199 1.3999900 1.4269399 1.4527354 1.4840171 1.5677079 1.5825871 1.6235283 1.6276062 1.6617535 1.6759590 1.7391471 1.7508454 1.7807701 1.8166055 1.8343999 1.8523525 1.8834627 1.8998135 1.9536243 1.9625737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 567.921 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.42857 0.25000 627 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839327 -3.4831891 -3.4799852 -3.4792503 -3.4728324 -3.4726730 -2.0986609 -2.0986175 -2.0981233 -2.0981031 -2.0979733 -2.0979332 -2.0978310 -2.0978021 -2.0964978 -2.0964864 -2.0826127 -2.0818985 -1.3103222 -1.3050266 -0.7750348 -0.7723526 -0.7680459 -0.7654257 -0.7548595 -0.7501640 -0.3279989 -0.3104198 0.0107108 0.0238098 0.0544642 0.0574577 0.0895948 0.1060905 0.1127186 0.1216803 0.2322767 0.2332523 0.2475185 0.2540829 0.2969099 0.3090636 0.3395230 0.3506067 0.3604480 0.3709872 0.4465641 0.4501265 0.4928266 0.5083322 0.7572268 0.7688987 0.8077332 0.8185471 0.8735266 0.8869810 0.9026219 0.9145957 0.9513705 0.9719882 0.9855058 1.0069719 1.0245518 1.0930085 1.1290731 1.1446475 1.1755317 1.1946243 1.2761524 1.2921642 1.3329272 1.3775513 1.4061605 1.4411331 1.4461382 1.4828617 1.5548060 1.5742854 1.6144365 1.6219502 1.6618154 1.6734578 1.7253534 1.7359174 1.7733927 1.8026159 1.8229993 1.8691439 1.8921265 1.9168459 1.9431640 1.9636386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 574.956 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.796 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.42857 0.33333 628 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839328 -3.4831889 -3.4799851 -3.4792501 -3.4728319 -3.4726733 -2.0986609 -2.0986176 -2.0981185 -2.0981026 -2.0979683 -2.0979400 -2.0978292 -2.0978020 -2.0965080 -2.0964857 -2.0826122 -2.0818988 -1.3103225 -1.3050264 -0.7750834 -0.7723647 -0.7679877 -0.7654042 -0.7548651 -0.7501792 -0.3278610 -0.3104820 0.0099496 0.0230692 0.0547338 0.0575400 0.0897112 0.1058754 0.1140072 0.1222005 0.2321955 0.2333010 0.2470534 0.2539559 0.2969538 0.3090670 0.3396159 0.3507974 0.3603906 0.3709578 0.4463710 0.4496290 0.4926031 0.5082630 0.7634514 0.7764145 0.8093758 0.8194783 0.8656360 0.8772811 0.9049011 0.9168287 0.9530487 0.9727164 0.9757077 0.9916408 1.0236021 1.0910843 1.1287340 1.1427649 1.1800845 1.2048783 1.2903444 1.2989585 1.3395267 1.3958908 1.4097843 1.4345474 1.4616016 1.4804391 1.5400747 1.5576169 1.6105811 1.6188816 1.6634668 1.6697264 1.7136912 1.7186074 1.7501347 1.7910120 1.8344519 1.8779331 1.9085764 1.9224829 1.9401045 1.9564060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 569.028 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.329 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.42857 0.41667 629 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839329 -3.4831893 -3.4799849 -3.4792501 -3.4728326 -3.4726737 -2.0986623 -2.0986030 -2.0981228 -2.0981069 -2.0979650 -2.0979451 -2.0978224 -2.0978119 -2.0965205 -2.0964851 -2.0826121 -2.0818990 -1.3103226 -1.3050267 -0.7751184 -0.7723737 -0.7679436 -0.7653907 -0.7548701 -0.7501895 -0.3277591 -0.3105287 0.0094055 0.0225356 0.0549207 0.0575966 0.0897972 0.1057228 0.1149658 0.1225557 0.2321370 0.2333314 0.2467102 0.2538664 0.2969844 0.3090678 0.3396830 0.3509319 0.3603478 0.3709346 0.4462309 0.4492647 0.4924472 0.5081979 0.7692679 0.7828836 0.8091512 0.8200778 0.8611163 0.8685586 0.9087706 0.9184277 0.9478362 0.9683646 0.9765562 0.9833137 1.0227425 1.0902027 1.1289944 1.1404285 1.1826982 1.2076378 1.3026223 1.3098193 1.3450341 1.3959039 1.4230471 1.4363442 1.4690481 1.4798911 1.5284828 1.5395101 1.6112039 1.6168283 1.6648383 1.6660862 1.6997490 1.7078135 1.7382958 1.7780203 1.8553271 1.8803561 1.9075616 1.9236041 1.9418271 1.9540958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 573.806 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.42857 0.50000 630 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839335 -3.4831891 -3.4799849 -3.4792501 -3.4728321 -3.4726740 -2.0986666 -2.0986071 -2.0981244 -2.0981074 -2.0979626 -2.0979553 -2.0978246 -2.0978166 -2.0965188 -2.0964722 -2.0826121 -2.0818995 -1.3103227 -1.3050266 -0.7751307 -0.7723780 -0.7679290 -0.7653860 -0.7548715 -0.7501938 -0.3277218 -0.3105461 0.0092086 0.0223423 0.0549874 0.0576159 0.0898283 0.1056674 0.1153206 0.1226795 0.2321146 0.2333415 0.2465848 0.2538309 0.2969963 0.3090705 0.3397078 0.3509829 0.3603307 0.3709277 0.4461803 0.4491338 0.4923917 0.5081767 0.7718246 0.7855992 0.8085532 0.8201048 0.8613835 0.8634478 0.9113698 0.9185808 0.9440578 0.9670972 0.9771680 0.9810524 1.0223645 1.0899686 1.1292868 1.1392880 1.1837133 1.2077552 1.3038556 1.3193839 1.3490557 1.3866024 1.4364275 1.4424743 1.4606191 1.4840335 1.5264072 1.5292749 1.6126963 1.6153560 1.6641705 1.6660927 1.6915691 1.7052473 1.7359535 1.7726363 1.8720308 1.8765943 1.8997035 1.9217310 1.9418042 1.9595115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 857.330 Mflops Seclr4(Backtransform (CPU)) : 0.090 226.771 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.25000 0.46429 0.00000 631 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837868 -3.4834123 -3.4797664 -3.4793965 -3.4727923 -3.4727128 -2.0986300 -2.0986267 -2.0981355 -2.0981237 -2.0979697 -2.0979542 -2.0978258 -2.0978090 -2.0965146 -2.0965099 -2.0823692 -2.0820090 -1.3091584 -1.3064955 -0.7742892 -0.7729532 -0.7677554 -0.7663654 -0.7537251 -0.7513491 -0.3226485 -0.3135378 0.0146820 0.0212640 0.0551548 0.0569271 0.0944651 0.1031230 0.1102135 0.1153847 0.2335372 0.2344369 0.2524975 0.2548780 0.2989317 0.3045847 0.3406752 0.3461945 0.3623448 0.3683502 0.4450398 0.4471184 0.4962471 0.5039654 0.7508441 0.7545970 0.8067476 0.8144102 0.8908375 0.8936686 0.9073558 0.9102940 0.9459626 0.9633495 1.0191857 1.0315396 1.0712608 1.0824796 1.1351462 1.1371058 1.1452094 1.1612386 1.2766618 1.2781979 1.3358785 1.3637814 1.4044512 1.4259332 1.4498508 1.4958137 1.5453651 1.5704454 1.6171813 1.6230438 1.6682703 1.6755515 1.7663241 1.7665245 1.7941764 1.8370299 1.8478564 1.8515452 1.8829189 1.8873634 1.9644248 1.9905658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 581.162 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.46429 0.08333 632 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837869 -3.4834127 -3.4797664 -3.4793966 -3.4727919 -3.4727128 -2.0986332 -2.0986289 -2.0981395 -2.0981246 -2.0979748 -2.0979612 -2.0978283 -2.0978078 -2.0965070 -2.0965002 -2.0823693 -2.0820092 -1.3091586 -1.3064956 -0.7743011 -0.7729595 -0.7677420 -0.7663574 -0.7537278 -0.7513535 -0.3226225 -0.3135393 0.0144423 0.0210289 0.0552360 0.0569748 0.0944855 0.1030971 0.1105121 0.1155877 0.2335161 0.2344338 0.2523973 0.2548476 0.2989425 0.3045839 0.3407047 0.3462437 0.3623266 0.3683392 0.4449612 0.4469858 0.4961921 0.5039347 0.7520061 0.7561474 0.8072178 0.8146065 0.8884190 0.8936413 0.9068153 0.9093854 0.9479097 0.9643470 1.0152382 1.0303901 1.0582207 1.0848817 1.1350282 1.1421492 1.1496332 1.1647772 1.2770797 1.2796737 1.3388071 1.3668201 1.4044406 1.4277590 1.4506224 1.4961018 1.5455853 1.5693939 1.6119476 1.6194767 1.6674896 1.6745831 1.7617565 1.7644547 1.7935704 1.8298919 1.8447250 1.8529384 1.8839232 1.8954488 1.9618717 1.9850904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1572.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 698.732 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.661 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.46429 0.16667 633 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837869 -3.4834132 -3.4797656 -3.4793963 -3.4727925 -3.4727122 -2.0986323 -2.0986198 -2.0981319 -2.0981144 -2.0979730 -2.0979504 -2.0978285 -2.0978075 -2.0964970 -2.0964873 -2.0823691 -2.0820092 -1.3091587 -1.3064955 -0.7743306 -0.7729749 -0.7677035 -0.7663341 -0.7537346 -0.7513630 -0.3225509 -0.3135438 0.0137981 0.0203961 0.0554484 0.0571016 0.0945428 0.1030292 0.1113322 0.1161336 0.2334621 0.2344225 0.2521200 0.2547639 0.2989755 0.3045839 0.3407944 0.3463779 0.3622793 0.3683068 0.4447476 0.4466242 0.4960440 0.5038417 0.7554889 0.7604918 0.8084442 0.8150979 0.8828587 0.8905973 0.9053654 0.9098323 0.9523988 0.9668936 1.0048667 1.0218275 1.0448028 1.0819962 1.1340032 1.1437584 1.1651396 1.1744096 1.2789166 1.2857542 1.3465285 1.3749278 1.4058054 1.4301165 1.4545772 1.4969479 1.5463712 1.5654943 1.5984521 1.6087668 1.6665906 1.6733529 1.7484145 1.7527578 1.7942014 1.8184944 1.8319193 1.8534824 1.8992807 1.9110819 1.9554535 1.9739459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1618.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 567.212 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.364 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.46429 0.25000 634 MATRIX SIZE 938 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837866 -3.4834128 -3.4797656 -3.4793965 -3.4727922 -3.4727120 -2.0986324 -2.0986172 -2.0981248 -2.0981115 -2.0979667 -2.0979435 -2.0978260 -2.0978067 -2.0964947 -2.0964873 -2.0823686 -2.0820092 -1.3091586 -1.3064954 -0.7743705 -0.7729955 -0.7676519 -0.7663027 -0.7537431 -0.7513759 -0.3224527 -0.3135502 0.0129408 0.0195515 0.0557230 0.0572641 0.0946186 0.1029366 0.1124636 0.1168597 0.2333867 0.2344046 0.2517448 0.2546406 0.2990206 0.3045868 0.3409192 0.3465608 0.3622096 0.3682619 0.4444545 0.4461322 0.4958457 0.5037104 0.7610512 0.7669025 0.8098466 0.8156317 0.8753857 0.8832528 0.9064769 0.9120610 0.9571441 0.9698746 0.9907196 1.0049976 1.0409983 1.0784632 1.1323509 1.1417084 1.1773918 1.1867941 1.2861673 1.2957464 1.3565600 1.3861399 1.4107463 1.4284869 1.4635186 1.4981406 1.5475141 1.5565120 1.5805418 1.5959280 1.6664882 1.6722462 1.7320232 1.7344223 1.7788725 1.7999835 1.8342080 1.8683572 1.9108951 1.9265486 1.9487584 1.9641502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1547.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 575.457 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.46429 0.33333 635 MATRIX SIZE 936 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837867 -3.4834130 -3.4797653 -3.4793958 -3.4727922 -3.4727126 -2.0986247 -2.0986070 -2.0981313 -2.0981050 -2.0979587 -2.0979563 -2.0978195 -2.0978106 -2.0965018 -2.0964881 -2.0823681 -2.0820094 -1.3091587 -1.3064952 -0.7744097 -0.7730160 -0.7676012 -0.7662707 -0.7537506 -0.7513899 -0.3223539 -0.3135577 0.0121071 0.0187269 0.0559809 0.0574154 0.0946929 0.1028477 0.1136072 0.1175615 0.2333110 0.2343825 0.2513772 0.2545153 0.2990607 0.3045846 0.3410365 0.3467430 0.3621410 0.3682207 0.4441643 0.4456441 0.4956553 0.5035729 0.7678452 0.7742286 0.8105330 0.8159586 0.8677409 0.8743989 0.9100254 0.9154456 0.9596375 0.9702556 0.9783228 0.9904249 1.0398583 1.0763088 1.1309596 1.1384860 1.1836758 1.1954345 1.3002368 1.3063580 1.3654526 1.3999696 1.4171356 1.4260852 1.4737358 1.4987970 1.5401003 1.5485212 1.5644324 1.5876041 1.6655109 1.6695519 1.7162371 1.7175418 1.7584919 1.7809027 1.8519106 1.8856756 1.9113068 1.9318143 1.9473170 1.9542405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3879.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1597.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 816.823 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.935 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.25000 0.46429 0.41667 636 MATRIX SIZE 934 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4837873 -3.4834130 -3.4797650 -3.4793957 -3.4727926 -3.4727122 -2.0986251 -2.0986065 -2.0981218 -2.0981058 -2.0979596 -2.0979545 -2.0978124 -2.0978098 -2.0964951 -2.0964875 -2.0823678 -2.0820093 -1.3091586 -1.3064952 -0.7744377 -0.7730329 -0.7675625 -0.7662477 -0.7537576 -0.7513994 -0.3222812 -0.3135635 0.0115104 0.0181351 0.0561588 0.0575199 0.0947458 0.1027842 0.1144549 0.1180582 0.2332561 0.2343636 0.2511066 0.2544197 0.2990899 0.3045862 0.3411308 0.3468753 0.3620936 0.3681850 0.4439521 0.4452889 0.4955174 0.5034659 0.7740845 0.7805887 0.8100451 0.8158483 0.8624870 0.8667040 0.9147361 0.9189550 0.9556316 0.9641555 0.9771944 0.9825644 1.0392482 1.0752826 1.1304234 1.1354308 1.1869362 1.1986422 1.3139049 1.3158892 1.3705697 1.4120681 1.4142993 1.4382611 1.4756284 1.4982182 1.5284852 1.5381668 1.5620455 1.5835320 1.6622325 1.6653095 1.7028042 1.7076634 1.7480960 1.7671648 1.8719342 1.8963561 1.9108734 1.9267519 1.9322912 1.9592957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1576.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 578.501 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.25000 0.46429 0.50000 637 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4837874 -3.4834137 -3.4797648 -3.4793961 -3.4727928 -3.4727128 -2.0986306 -2.0986065 -2.0981142 -2.0981066 -2.0979628 -2.0979466 -2.0978195 -2.0978174 -2.0964988 -2.0964848 -2.0823678 -2.0820090 -1.3091588 -1.3064954 -0.7744493 -0.7730387 -0.7675490 -0.7662391 -0.7537606 -0.7514032 -0.3222544 -0.3135657 0.0112950 0.0179203 0.0562218 0.0575562 0.0947654 0.1027606 0.1147670 0.1182358 0.2332334 0.2343546 0.2510080 0.2543831 0.2990980 0.3045861 0.3411649 0.3469252 0.3620719 0.3681697 0.4438728 0.4451568 0.4954655 0.5034229 0.7768153 0.7832554 0.8094966 0.8155968 0.8613844 0.8628781 0.9174154 0.9205486 0.9512949 0.9618817 0.9776742 0.9807296 1.0390372 1.0749844 1.1305222 1.1339802 1.1880083 1.1992282 1.3165485 1.3231585 1.3721265 1.4081980 1.4205066 1.4527741 1.4656313 1.4984204 1.5261208 1.5316594 1.5635052 1.5821146 1.6611406 1.6617025 1.6981316 1.7041782 1.7459547 1.7618813 1.8826285 1.9069796 1.9082413 1.9107628 1.9325563 1.9605486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3879.907 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1629.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 687.578 Mflops Seclr4(Backtransform (CPU)) : 0.100 200.642 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.25000 0.50000 0.00000 638 MATRIX SIZE 934 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4836127 -3.4836127 -3.4795677 -3.4795677 -3.4727522 -3.4727522 -2.0986100 -2.0986100 -2.0981100 -2.0981100 -2.0979551 -2.0979551 -2.0978063 -2.0978063 -2.0964997 -2.0964997 -2.0821660 -2.0821660 -1.3078785 -1.3078785 -0.7736123 -0.7736123 -0.7671442 -0.7671442 -0.7525513 -0.7525513 -0.3176867 -0.3176867 0.0176872 0.0176872 0.0561912 0.0561912 0.0990845 0.0990845 0.1119323 0.1119323 0.2343432 0.2343432 0.2546084 0.2546084 0.3012925 0.3012925 0.3429638 0.3429638 0.3652095 0.3652095 0.4450536 0.4450536 0.4998755 0.4998755 0.7529155 0.7529155 0.8110362 0.8110362 0.8917626 0.8917626 0.9075398 0.9075398 0.9556732 0.9556732 1.0290577 1.0290577 1.0750023 1.0750023 1.1379471 1.1379471 1.1508992 1.1508992 1.2788228 1.2788228 1.3516764 1.3516764 1.4184991 1.4184991 1.4786691 1.4786691 1.5463718 1.5463718 1.6149536 1.6149536 1.6714658 1.6714658 1.7702820 1.7702820 1.8171971 1.8171971 1.8526848 1.8526848 1.8867709 1.8867709 1.9880160 1.9880160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 826.452 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.25000 0.50000 0.08333 639 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836126 -3.4836126 -3.4795684 -3.4795684 -3.4727524 -3.4727524 -2.0986125 -2.0986125 -2.0981199 -2.0981199 -2.0979575 -2.0979575 -2.0978243 -2.0978243 -2.0965015 -2.0965015 -2.0821663 -2.0821663 -1.3078786 -1.3078786 -0.7736214 -0.7736214 -0.7671347 -0.7671347 -0.7525557 -0.7525557 -0.3176736 -0.3176736 0.0174414 0.0174414 0.0562586 0.0562586 0.0990872 0.0990872 0.1121826 0.1121826 0.2343255 0.2343255 0.2545468 0.2545468 0.3012978 0.3012978 0.3430017 0.3430017 0.3651894 0.3651894 0.4449395 0.4449395 0.4998274 0.4998274 0.7542872 0.7542872 0.8112948 0.8112948 0.8904623 0.8904623 0.9071775 0.9071775 0.9569588 0.9569588 1.0252265 1.0252265 1.0706437 1.0706437 1.1396518 1.1396518 1.1558281 1.1558281 1.2797906 1.2797906 1.3549510 1.3549510 1.4185135 1.4185135 1.4805442 1.4805442 1.5456169 1.5456169 1.6102642 1.6102642 1.6707749 1.6707749 1.7664460 1.7664460 1.8138039 1.8138039 1.8499481 1.8499481 1.8936129 1.8936129 1.9807165 1.9807165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1607.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 700.962 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.094 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.50000 0.16667 640 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836128 -3.4836128 -3.4795688 -3.4795688 -3.4727519 -3.4727519 -2.0986369 -2.0986369 -2.0981320 -2.0981320 -2.0979605 -2.0979605 -2.0978125 -2.0978125 -2.0964973 -2.0964973 -2.0821667 -2.0821667 -1.3078787 -1.3078787 -0.7736460 -0.7736460 -0.7671043 -0.7671043 -0.7525660 -0.7525660 -0.3176382 -0.3176382 0.0167805 0.0167805 0.0564377 0.0564377 0.0990955 0.0990955 0.1128657 0.1128657 0.2342834 0.2342834 0.2543754 0.2543754 0.3013134 0.3013134 0.3431179 0.3431179 0.3651444 0.3651444 0.4446397 0.4446397 0.4997018 0.4997018 0.7582383 0.7582383 0.8119413 0.8119413 0.8860970 0.8860970 0.9073406 0.9073406 0.9601507 0.9601507 1.0139968 1.0139968 1.0640774 1.0640774 1.1392091 1.1392091 1.1689009 1.1689009 1.2839774 1.2839774 1.3636462 1.3636462 1.4186779 1.4186779 1.4860497 1.4860497 1.5433199 1.5433199 1.5969555 1.5969555 1.6700070 1.6700070 1.7529580 1.7529580 1.8067431 1.8067431 1.8448594 1.8448594 1.9116625 1.9116625 1.9668220 1.9668220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 705.492 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.701 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.50000 0.25000 641 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836134 -3.4836134 -3.4795691 -3.4795691 -3.4727523 -3.4727523 -2.0986363 -2.0986363 -2.0981430 -2.0981430 -2.0979665 -2.0979665 -2.0978241 -2.0978241 -2.0965042 -2.0965042 -2.0821666 -2.0821666 -1.3078789 -1.3078789 -0.7736771 -0.7736771 -0.7670635 -0.7670635 -0.7525794 -0.7525794 -0.3175897 -0.3175897 0.0158992 0.0158992 0.0566671 0.0566671 0.0991062 0.0991062 0.1137949 0.1137949 0.2342228 0.2342228 0.2541427 0.2541427 0.3013297 0.3013297 0.3432713 0.3432713 0.3650801 0.3650801 0.4442313 0.4442313 0.4995271 0.4995271 0.7642759 0.7642759 0.8126247 0.8126247 0.8789404 0.8789404 0.9094071 0.9094071 0.9636541 0.9636541 0.9986996 0.9986996 1.0602337 1.0602337 1.1368283 1.1368283 1.1811859 1.1811859 1.2931656 1.2931656 1.3751869 1.3751869 1.4195193 1.4195193 1.4946182 1.4946182 1.5390491 1.5390491 1.5785128 1.5785128 1.6695721 1.6695721 1.7346397 1.7346397 1.7881124 1.7881124 1.8547433 1.8547433 1.9265535 1.9265535 1.9555921 1.9555921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1538.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 709.901 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.50000 0.33333 642 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836133 -3.4836133 -3.4795685 -3.4795685 -3.4727521 -3.4727521 -2.0986296 -2.0986296 -2.0981359 -2.0981359 -2.0979670 -2.0979670 -2.0978135 -2.0978135 -2.0964993 -2.0964993 -2.0821665 -2.0821665 -1.3078788 -1.3078788 -0.7737065 -0.7737065 -0.7670211 -0.7670211 -0.7525898 -0.7525898 -0.3175412 -0.3175412 0.0150424 0.0150424 0.0568830 0.0568830 0.0991169 0.0991169 0.1147210 0.1147210 0.2341624 0.2341624 0.2539131 0.2539131 0.3013522 0.3013522 0.3434280 0.3434280 0.3650224 0.3650224 0.4438293 0.4438293 0.4993593 0.4993593 0.7714097 0.7714097 0.8128566 0.8128566 0.8709129 0.8709129 0.9132882 0.9132882 0.9650007 0.9650007 0.9852114 0.9852114 1.0583941 1.0583941 1.1341437 1.1341437 1.1886629 1.1886629 1.3060283 1.3060283 1.3862277 1.3862277 1.4225326 1.4225326 1.5046208 1.5046208 1.5307638 1.5307638 1.5617942 1.5617942 1.6674199 1.6674199 1.7180073 1.7180073 1.7687257 1.7687257 1.8722963 1.8722963 1.9258165 1.9258165 1.9521731 1.9521731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 859.681 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.849 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.25000 0.50000 0.41667 643 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4836133 -3.4836133 -3.4795685 -3.4795685 -3.4727522 -3.4727522 -2.0986266 -2.0986266 -2.0981324 -2.0981324 -2.0979638 -2.0979638 -2.0978109 -2.0978109 -2.0964995 -2.0964995 -2.0821662 -2.0821662 -1.3078788 -1.3078788 -0.7737284 -0.7737284 -0.7669898 -0.7669898 -0.7525986 -0.7525986 -0.3175055 -0.3175055 0.0144290 0.0144290 0.0570312 0.0570312 0.0991237 0.0991237 0.1153958 0.1153958 0.2341160 0.2341160 0.2537435 0.2537435 0.3013678 0.3013678 0.3435443 0.3435443 0.3649739 0.3649739 0.4435331 0.4435331 0.4992335 0.4992335 0.7777771 0.7777771 0.8123904 0.8123904 0.8644741 0.8644741 0.9178343 0.9178343 0.9609080 0.9609080 0.9795170 0.9795170 1.0575372 1.0575372 1.1321199 1.1321199 1.1920439 1.1920439 1.3174696 1.3174696 1.3929986 1.3929986 1.4290303 1.4290303 1.5098191 1.5098191 1.5212206 1.5212206 1.5531466 1.5531466 1.6627564 1.6627564 1.7070196 1.7070196 1.7567898 1.7567898 1.8889284 1.8889284 1.9201342 1.9201342 1.9463029 1.9463029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 705.379 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.228 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.25000 0.50000 0.50000 644 MATRIX SIZE 940 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4836138 -3.4836138 -3.4795687 -3.4795687 -3.4727526 -3.4727526 -2.0986328 -2.0986328 -2.0981359 -2.0981359 -2.0979612 -2.0979612 -2.0978155 -2.0978155 -2.0965040 -2.0965040 -2.0821663 -2.0821663 -1.3078789 -1.3078789 -0.7737383 -0.7737383 -0.7669788 -0.7669788 -0.7526025 -0.7526025 -0.3174925 -0.3174925 0.0142064 0.0142064 0.0570833 0.0570833 0.0991253 0.0991253 0.1156418 0.1156418 0.2340971 0.2340971 0.2536792 0.2536792 0.3013716 0.3013716 0.3435871 0.3435871 0.3649572 0.3649572 0.4434230 0.4434230 0.4991832 0.4991832 0.7805051 0.7805051 0.8119499 0.8119499 0.8619794 0.8619794 0.9201707 0.9201707 0.9574480 0.9574480 0.9788652 0.9788652 1.0572677 1.0572677 1.1313645 1.1313645 1.1929519 1.1929519 1.3220435 1.3220435 1.3948697 1.3948697 1.4335367 1.4335367 1.5055255 1.5055255 1.5218432 1.5218432 1.5508627 1.5508627 1.6599363 1.6599363 1.7033781 1.7033781 1.7530700 1.7530700 1.8964316 1.8964316 1.9186326 1.9186326 1.9410709 1.9410709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 563.640 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.379 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.28571 0.00000 645 MATRIX SIZE 944 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4842493 -3.4824122 -3.4807437 -3.4789252 -3.4729529 -3.4725579 -2.0987461 -2.0986509 -2.0981110 -2.0980686 -2.0979226 -2.0979224 -2.0978843 -2.0977824 -2.0965157 -2.0965049 -2.0835546 -2.0817834 -1.3132885 -1.3001625 -0.7764319 -0.7697630 -0.7691768 -0.7623547 -0.7581248 -0.7465539 -0.3477719 -0.3053268 0.0079641 0.0397095 0.0489474 0.0557556 0.0720420 0.1141432 0.1187407 0.1462491 0.2179854 0.2286340 0.2294687 0.2572580 0.2866733 0.3317452 0.3358586 0.3619865 0.3668881 0.3743932 0.4613641 0.4654766 0.4916521 0.5219016 0.7424643 0.7542039 0.7990939 0.8137780 0.8998679 0.9104477 0.9172040 0.9237320 0.9249839 0.9252397 1.0118051 1.0218604 1.0328426 1.0621850 1.1179952 1.1317784 1.1636497 1.2103666 1.2237255 1.2365656 1.2587898 1.2783636 1.4169822 1.4424860 1.5198698 1.5449545 1.5536188 1.5831196 1.6332059 1.6436718 1.6653068 1.7044137 1.7171416 1.7600157 1.7851838 1.7892161 1.8160118 1.8891986 1.8987924 1.9346955 1.9547347 1.9559271 1.9622018 1.9872211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 818.718 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.417 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.28571 0.28571 0.08333 646 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842485 -3.4824120 -3.4807437 -3.4789251 -3.4729521 -3.4725584 -2.0987451 -2.0986478 -2.0981149 -2.0980657 -2.0979287 -2.0979043 -2.0978790 -2.0977859 -2.0965290 -2.0964907 -2.0835542 -2.0817838 -1.3132885 -1.3001618 -0.7764535 -0.7697651 -0.7691478 -0.7623596 -0.7581205 -0.7465571 -0.3477269 -0.3053712 0.0078541 0.0396330 0.0489772 0.0557502 0.0721039 0.1140045 0.1189970 0.1463503 0.2179669 0.2285976 0.2294452 0.2571337 0.2866776 0.3317505 0.3358967 0.3619871 0.3669396 0.3743919 0.4612780 0.4654868 0.4914982 0.5220943 0.7424192 0.7563493 0.8009646 0.8148543 0.8964038 0.9044035 0.9162568 0.9184996 0.9267394 0.9333615 1.0067602 1.0157141 1.0390286 1.0554685 1.1272270 1.1378828 1.1636793 1.2052017 1.2239548 1.2305878 1.2754421 1.2762479 1.4196314 1.4431064 1.5136320 1.5430413 1.5515014 1.5826286 1.6374994 1.6414070 1.6657177 1.7033721 1.7097545 1.7601661 1.7902990 1.7960112 1.8147540 1.8850604 1.8950878 1.9168118 1.9515515 1.9595074 1.9714503 1.9891316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4718.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1602.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 566.185 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.553 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.28571 0.16667 647 MATRIX SIZE 947 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842488 -3.4824120 -3.4807433 -3.4789253 -3.4729527 -3.4725591 -2.0987441 -2.0986483 -2.0981064 -2.0980671 -2.0979242 -2.0979163 -2.0978844 -2.0978053 -2.0965324 -2.0965159 -2.0835537 -2.0817846 -1.3132886 -1.3001618 -0.7765128 -0.7697756 -0.7690685 -0.7623748 -0.7581110 -0.7465642 -0.3476034 -0.3054926 0.0075561 0.0394232 0.0490516 0.0557363 0.0722728 0.1136286 0.1196963 0.1466235 0.2178989 0.2284958 0.2293840 0.2567895 0.2866815 0.3317775 0.3360038 0.3619875 0.3670693 0.3743826 0.4610513 0.4655179 0.4910822 0.5225885 0.7429147 0.7622108 0.8060660 0.8179686 0.8879043 0.8933937 0.9068604 0.9171882 0.9324437 0.9410566 0.9948594 1.0063794 1.0448602 1.0482770 1.1334437 1.1637749 1.1638847 1.1966172 1.2245691 1.2261134 1.2706135 1.3052725 1.4268808 1.4448925 1.4958641 1.5379828 1.5461129 1.5837908 1.6343807 1.6476533 1.6606740 1.6978708 1.7037750 1.7608450 1.7921237 1.8029890 1.8248505 1.8766484 1.8897096 1.8906080 1.9368957 1.9642210 1.9786116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4718.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1544.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 814.655 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.508 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.28571 0.28571 0.25000 648 MATRIX SIZE 947 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842499 -3.4824117 -3.4807431 -3.4789253 -3.4729529 -3.4725586 -2.0987452 -2.0986323 -2.0981006 -2.0980678 -2.0979419 -2.0979159 -2.0978489 -2.0978092 -2.0965314 -2.0964898 -2.0835527 -2.0817855 -1.3132884 -1.3001619 -0.7765918 -0.7697884 -0.7689579 -0.7623945 -0.7580990 -0.7465723 -0.3474329 -0.3056593 0.0071585 0.0391362 0.0491473 0.0557188 0.0725057 0.1131183 0.1206624 0.1469877 0.2177707 0.2283766 0.2293014 0.2563261 0.2866869 0.3318264 0.3361550 0.3619906 0.3672524 0.3743754 0.4607449 0.4655485 0.4905345 0.5232231 0.7446872 0.7709064 0.8130607 0.8227640 0.8768059 0.8809099 0.8972441 0.9118495 0.9384870 0.9483515 0.9821626 0.9971482 1.0359208 1.0570270 1.1368500 1.1639703 1.1839458 1.2045620 1.2245195 1.2254251 1.2631697 1.3378662 1.4371367 1.4466484 1.4724909 1.5313208 1.5388717 1.5873037 1.6207699 1.6483160 1.6552233 1.6967365 1.7049962 1.7637859 1.7759659 1.8183853 1.8315585 1.8619933 1.8757195 1.8939011 1.9205029 1.9629879 1.9839844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 952 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 952 128 allocate hpanel 0.9 MB dimensions 952 128 allocate spanelus 0.9 MB dimensions 952 128 allocate slen 0.9 MB dimensions 952 128 allocate x2 0.9 MB dimensions 952 128 allocate legendre 12.1 MB dimensions 952 13 128 allocate al,bl (row) 0.3 MB dimensions 952 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 952 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4793.341 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1568.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 581.011 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.560 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.28571 0.33333 649 MATRIX SIZE 952 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842494 -3.4824114 -3.4807438 -3.4789263 -3.4729533 -3.4725599 -2.0987633 -2.0986365 -2.0981233 -2.0980709 -2.0979533 -2.0979296 -2.0978633 -2.0978072 -2.0965503 -2.0964914 -2.0835523 -2.0817868 -1.3132889 -1.3001623 -0.7766695 -0.7698057 -0.7688536 -0.7624190 -0.7580843 -0.7465837 -0.3472612 -0.3058276 0.0067708 0.0388477 0.0492350 0.0556986 0.0727419 0.1126127 0.1216425 0.1473439 0.2176001 0.2282791 0.2292088 0.2558712 0.2866922 0.3318635 0.3363049 0.3619804 0.3674369 0.3743657 0.4604364 0.4655760 0.4900103 0.5238124 0.7476118 0.7813223 0.8201260 0.8285300 0.8640531 0.8698008 0.8880425 0.9041560 0.9442427 0.9553785 0.9718510 0.9884280 1.0291574 1.0642596 1.1380553 1.1642289 1.1867048 1.2141928 1.2263710 1.2464534 1.2557962 1.3632098 1.4398356 1.4484262 1.4632800 1.5245350 1.5305825 1.5802013 1.6079383 1.6372919 1.6550861 1.7029391 1.7126639 1.7586771 1.7703198 1.8191105 1.8290945 1.8421959 1.8782625 1.9074155 1.9091764 1.9626769 1.9868520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4718.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1544.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 791.868 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.676 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.28571 0.28571 0.41667 650 MATRIX SIZE 947 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842496 -3.4824105 -3.4807438 -3.4789252 -3.4729515 -3.4725605 -2.0987609 -2.0986365 -2.0981063 -2.0980712 -2.0979488 -2.0979209 -2.0978556 -2.0978004 -2.0965418 -2.0964875 -2.0835515 -2.0817875 -1.3132889 -1.3001621 -0.7767248 -0.7698127 -0.7687762 -0.7624323 -0.7580747 -0.7465910 -0.3471342 -0.3059515 0.0064927 0.0386367 0.0492976 0.0556852 0.0729180 0.1122462 0.1223682 0.1476013 0.2174471 0.2282250 0.2291445 0.2555453 0.2867026 0.3318938 0.3364295 0.3619793 0.3675744 0.3743759 0.4602159 0.4655964 0.4896403 0.5242173 0.7506146 0.7909854 0.8263507 0.8338291 0.8494143 0.8647549 0.8807003 0.8970278 0.9493775 0.9620627 0.9643390 0.9806473 1.0249373 1.0690646 1.1378746 1.1644589 1.1909935 1.2102409 1.2272796 1.2502591 1.2834692 1.3596456 1.4384145 1.4581411 1.4762320 1.5192797 1.5228554 1.5482011 1.6124424 1.6295207 1.6540334 1.6993290 1.7364253 1.7458856 1.7786731 1.7961778 1.8163990 1.8457379 1.8845446 1.9029385 1.9150156 1.9717257 1.9889752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 956 allocate HS 7.0 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 956 128 allocate hpanel 0.9 MB dimensions 956 128 allocate spanelus 0.9 MB dimensions 956 128 allocate slen 0.9 MB dimensions 956 128 allocate x2 0.9 MB dimensions 956 128 allocate legendre 12.1 MB dimensions 956 13 128 allocate al,bl (row) 0.3 MB dimensions 956 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 956 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1618.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 576.715 Mflops Seclr4(Backtransform (CPU)) : 0.110 193.173 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.28571 0.50000 651 MATRIX SIZE 956 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4842500 -3.4824108 -3.4807446 -3.4789257 -3.4729527 -3.4725608 -2.0987670 -2.0986531 -2.0981258 -2.0980757 -2.0979674 -2.0979299 -2.0978660 -2.0978166 -2.0965529 -2.0965124 -2.0835514 -2.0817883 -1.3132890 -1.3001624 -0.7767466 -0.7698170 -0.7687506 -0.7624406 -0.7580722 -0.7465956 -0.3470876 -0.3059976 0.0063914 0.0385584 0.0493175 0.0556796 0.0729815 0.1121116 0.1226339 0.1476929 0.2173846 0.2282057 0.2291201 0.2554207 0.2867025 0.3319020 0.3364677 0.3619766 0.3676188 0.3743642 0.4601328 0.4656010 0.4895047 0.5243537 0.7519300 0.7951975 0.8323776 0.8361638 0.8388681 0.8639696 0.8776723 0.8939092 0.9522762 0.9606779 0.9661038 0.9761813 1.0234879 1.0707458 1.1376375 1.1645465 1.1938571 1.2074677 1.2276845 1.2481318 1.3089899 1.3412863 1.4419528 1.4622872 1.4972617 1.5183103 1.5187653 1.5193536 1.6174497 1.6249271 1.6538909 1.6975585 1.7398637 1.7573472 1.7763430 1.7838363 1.8078225 1.8489438 1.8877468 1.9008839 1.9164479 1.9781545 1.9903043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 733.594 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.967 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.28571 0.32143 0.00000 652 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842630 -3.4826950 -3.4804683 -3.4789173 -3.4729226 -3.4725852 -2.0987174 -2.0986188 -2.0981148 -2.0980852 -2.0979279 -2.0979214 -2.0978722 -2.0977822 -2.0965035 -2.0964966 -2.0832345 -2.0817240 -1.3127393 -1.3015546 -0.7765730 -0.7707440 -0.7690778 -0.7628861 -0.7573774 -0.7472714 -0.3418778 -0.3049956 0.0073531 0.0345358 0.0517616 0.0573225 0.0773486 0.1138323 0.1142343 0.1373387 0.2232115 0.2310830 0.2354660 0.2563603 0.2893183 0.3260029 0.3331005 0.3601834 0.3620372 0.3747660 0.4528334 0.4644808 0.4825262 0.5159684 0.7440621 0.7532717 0.7975230 0.8186515 0.9044602 0.9122564 0.9137777 0.9265373 0.9277878 0.9385121 1.0077633 1.0241026 1.0500811 1.0710050 1.1202646 1.1353111 1.1692794 1.2132429 1.2406281 1.2469075 1.2624158 1.2776436 1.4132485 1.4271868 1.5078070 1.5291633 1.5862466 1.5895080 1.6402089 1.6420395 1.6539330 1.6991040 1.7180609 1.7634753 1.7960612 1.7971732 1.8134101 1.8694185 1.9007682 1.9216051 1.9346324 1.9522110 1.9611711 1.9989599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 569.362 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.417 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.32143 0.08333 653 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842633 -3.4826951 -3.4804684 -3.4789178 -3.4729220 -3.4725867 -2.0987200 -2.0986273 -2.0981243 -2.0980843 -2.0979459 -2.0979329 -2.0978722 -2.0977869 -2.0965228 -2.0964929 -2.0832343 -2.0817245 -1.3127394 -1.3015547 -0.7765927 -0.7707481 -0.7690549 -0.7628900 -0.7573743 -0.7472758 -0.3418305 -0.3050388 0.0072059 0.0344473 0.0517881 0.0573170 0.0774208 0.1138263 0.1143771 0.1374634 0.2232449 0.2310620 0.2353710 0.2562505 0.2893222 0.3260070 0.3331122 0.3601887 0.3620799 0.3747618 0.4527731 0.4644642 0.4823495 0.5160658 0.7442172 0.7555478 0.7992297 0.8195253 0.9000711 0.9052447 0.9153900 0.9248332 0.9302781 0.9416033 1.0053378 1.0218056 1.0470725 1.0652762 1.1364544 1.1366358 1.1681614 1.2108826 1.2374962 1.2406022 1.2735926 1.2822086 1.4161291 1.4286461 1.5040692 1.5270978 1.5756647 1.5929397 1.6387151 1.6467666 1.6570207 1.6969499 1.7097919 1.7658169 1.7983127 1.8020848 1.8147784 1.8642355 1.8933125 1.9127382 1.9330245 1.9549893 1.9701819 1.9945492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 949 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 949 128 allocate hpanel 0.9 MB dimensions 949 128 allocate spanelus 0.9 MB dimensions 949 128 allocate slen 0.9 MB dimensions 949 128 allocate x2 0.9 MB dimensions 949 128 allocate legendre 12.0 MB dimensions 949 13 128 allocate al,bl (row) 0.3 MB dimensions 949 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 949 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4069.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1553.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 674.296 Mflops Seclr4(Backtransform (CPU)) : 0.110 192.401 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.28571 0.32143 0.16667 654 MATRIX SIZE 949 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842636 -3.4826952 -3.4804685 -3.4789179 -3.4729225 -3.4725871 -2.0987296 -2.0986238 -2.0981277 -2.0980878 -2.0979462 -2.0979382 -2.0978803 -2.0978011 -2.0965304 -2.0965101 -2.0832340 -2.0817254 -1.3127394 -1.3015545 -0.7766472 -0.7707548 -0.7689881 -0.7629006 -0.7573654 -0.7472849 -0.3416996 -0.3051570 0.0068108 0.0342047 0.0518561 0.0573084 0.0776218 0.1133944 0.1151953 0.1377957 0.2233285 0.2310077 0.2351036 0.2559537 0.2893340 0.3260368 0.3331559 0.3602082 0.3622019 0.3747546 0.4526178 0.4644296 0.4818835 0.5163111 0.7454732 0.7615001 0.8039835 0.8220190 0.8901941 0.8949700 0.9101100 0.9217192 0.9358722 0.9474994 0.9991415 1.0149087 1.0363585 1.0664097 1.1394565 1.1650848 1.1677415 1.2063335 1.2314517 1.2401402 1.2681512 1.3113032 1.4235733 1.4331403 1.4917285 1.5214945 1.5608123 1.5949824 1.6322930 1.6539365 1.6612526 1.6958972 1.6979560 1.7630330 1.7937768 1.8134923 1.8245505 1.8561821 1.8852424 1.8888695 1.9355622 1.9593022 1.9695759 1.9976851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 568.637 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.312 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.32143 0.25000 655 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842634 -3.4826948 -3.4804677 -3.4789177 -3.4729221 -3.4725860 -2.0987286 -2.0986235 -2.0981049 -2.0980846 -2.0979417 -2.0979147 -2.0978450 -2.0978025 -2.0965147 -2.0964887 -2.0832331 -2.0817259 -1.3127392 -1.3015544 -0.7767187 -0.7707629 -0.7688942 -0.7629117 -0.7573517 -0.7472944 -0.3415184 -0.3053194 0.0062843 0.0338724 0.0519460 0.0572971 0.0779024 0.1127482 0.1163907 0.1382333 0.2234261 0.2309385 0.2347398 0.2555610 0.2893540 0.3260876 0.3332246 0.3602368 0.3623788 0.3747479 0.4524148 0.4643892 0.4812771 0.5166091 0.7485038 0.7699417 0.8107369 0.8257331 0.8787267 0.8828158 0.9024529 0.9147298 0.9423185 0.9537806 0.9911433 1.0055240 1.0276694 1.0722699 1.1420849 1.1633658 1.1919284 1.2095099 1.2323216 1.2403812 1.2603142 1.3440578 1.4321393 1.4413450 1.4712204 1.5142105 1.5481883 1.5967819 1.6193343 1.6446160 1.6716767 1.6889646 1.7067104 1.7548885 1.7821845 1.8170051 1.8300456 1.8617138 1.8631690 1.8917355 1.9350949 1.9569284 1.9608370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1659.981 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 587.910 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.068 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.28571 0.32143 0.33333 656 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842638 -3.4826948 -3.4804680 -3.4789180 -3.4729223 -3.4725867 -2.0987336 -2.0986279 -2.0981102 -2.0980874 -2.0979539 -2.0979241 -2.0978453 -2.0978094 -2.0965278 -2.0964836 -2.0832326 -2.0817268 -1.3127396 -1.3015545 -0.7767900 -0.7707736 -0.7688032 -0.7629271 -0.7573390 -0.7473066 -0.3413358 -0.3054840 0.0057697 0.0335370 0.0520297 0.0572843 0.0781888 0.1121048 0.1176007 0.1386489 0.2234983 0.2308608 0.2343724 0.2551786 0.2893683 0.3261340 0.3332924 0.3602535 0.3625537 0.3747401 0.4522021 0.4643335 0.4806954 0.5168597 0.7529118 0.7795684 0.8178201 0.8299834 0.8667814 0.8716496 0.8948858 0.9050429 0.9482481 0.9597124 0.9833121 0.9972624 1.0221309 1.0782943 1.1420973 1.1651388 1.1936294 1.2169162 1.2379422 1.2503841 1.2612078 1.3705417 1.4359479 1.4510246 1.4570879 1.5068381 1.5380219 1.5815295 1.6131303 1.6361782 1.6693640 1.6952769 1.7187312 1.7485343 1.7718160 1.8029265 1.8346186 1.8401036 1.8772280 1.9028302 1.9389766 1.9466789 1.9597025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4057.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 565.155 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.195 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.32143 0.41667 657 MATRIX SIZE 948 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842636 -3.4826944 -3.4804684 -3.4789180 -3.4729219 -3.4725878 -2.0987346 -2.0986220 -2.0981235 -2.0980877 -2.0979642 -2.0979329 -2.0978527 -2.0978071 -2.0965352 -2.0964870 -2.0832322 -2.0817277 -1.3127398 -1.3015544 -0.7768404 -0.7707813 -0.7687380 -0.7629390 -0.7573290 -0.7473166 -0.3412008 -0.3056055 0.0054012 0.0332910 0.0520887 0.0572742 0.0784028 0.1116388 0.1184949 0.1389416 0.2235331 0.2308020 0.2341080 0.2549085 0.2893794 0.3261666 0.3333420 0.3602635 0.3626866 0.3747348 0.4520460 0.4642910 0.4802850 0.5170211 0.7572479 0.7879011 0.8238493 0.8336189 0.8540009 0.8665800 0.8892443 0.8957818 0.9529398 0.9645995 0.9772100 0.9914052 1.0188560 1.0826877 1.1406494 1.1691669 1.1917348 1.2166014 1.2382321 1.2460150 1.2972132 1.3666908 1.4389645 1.4538754 1.4752524 1.5008391 1.5301963 1.5464561 1.6192918 1.6305750 1.6667896 1.6949104 1.7364803 1.7430354 1.7718808 1.7845484 1.8201932 1.8376908 1.8912087 1.9043364 1.9370242 1.9576900 1.9584862 1.9979435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3617.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1607.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 581.742 Mflops Seclr4(Backtransform (CPU)) : 0.110 194.434 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.32143 0.50000 658 MATRIX SIZE 954 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842640 -3.4826940 -3.4804686 -3.4789189 -3.4729226 -3.4725882 -2.0987390 -2.0986263 -2.0981387 -2.0980939 -2.0979916 -2.0979424 -2.0978586 -2.0978160 -2.0965455 -2.0965046 -2.0832321 -2.0817285 -1.3127398 -1.3015548 -0.7768598 -0.7707866 -0.7687147 -0.7629448 -0.7573270 -0.7473208 -0.3411511 -0.3056506 0.0052676 0.0332011 0.0521087 0.0572704 0.0784814 0.1114681 0.1188224 0.1390457 0.2235412 0.2307802 0.2340098 0.2548086 0.2893801 0.3261784 0.3333623 0.3602667 0.3627297 0.3747233 0.4519890 0.4642702 0.4801374 0.5170731 0.7591588 0.7912586 0.8277820 0.8343253 0.8474616 0.8657621 0.8874008 0.8913394 0.9549428 0.9667962 0.9745453 0.9890762 1.0177486 1.0842864 1.1399314 1.1713132 1.1905835 1.2161155 1.2383216 1.2439585 1.3308048 1.3399493 1.4437169 1.4565240 1.4981126 1.5065813 1.5086855 1.5275963 1.6245840 1.6266571 1.6662705 1.6930176 1.7391556 1.7506740 1.7699999 1.7776428 1.8107195 1.8378599 1.8986998 1.9023670 1.9349479 1.9569232 1.9674767 1.9959360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3449.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1562.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 563.222 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.000 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.35714 0.00000 659 MATRIX SIZE 939 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842431 -3.4829638 -3.4802068 -3.4789437 -3.4728902 -3.4726149 -2.0986891 -2.0986194 -2.0981346 -2.0980948 -2.0979452 -2.0979414 -2.0978550 -2.0977849 -2.0965028 -2.0964859 -2.0829249 -2.0816936 -1.3120809 -1.3029719 -0.7764708 -0.7716207 -0.7688943 -0.7636118 -0.7565409 -0.7481695 -0.3358726 -0.3052804 0.0073753 0.0296465 0.0540686 0.0585801 0.0827390 0.1098231 0.1133923 0.1289317 0.2284953 0.2324487 0.2422666 0.2557924 0.2920041 0.3192590 0.3322805 0.3558882 0.3599690 0.3749099 0.4455863 0.4590303 0.4788933 0.5102140 0.7459825 0.7530655 0.7981733 0.8214853 0.9023803 0.9081472 0.9211904 0.9273203 0.9288967 0.9529160 1.0036958 1.0246297 1.0674494 1.0743663 1.1235014 1.1427631 1.1643658 1.2104301 1.2563861 1.2697727 1.2762670 1.2817816 1.4080626 1.4124122 1.4861671 1.5128450 1.5914887 1.6261214 1.6383306 1.6412839 1.6491292 1.6946955 1.7283494 1.7489546 1.7845119 1.8064628 1.8230716 1.8673830 1.8943984 1.9108987 1.9184009 1.9492420 1.9724547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1552.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 553.506 Mflops Seclr4(Backtransform (CPU)) : 0.050 413.501 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.35714 0.08333 660 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842434 -3.4829643 -3.4802068 -3.4789435 -3.4728899 -3.4726164 -2.0986903 -2.0986251 -2.0981317 -2.0980958 -2.0979606 -2.0979396 -2.0978612 -2.0977938 -2.0965143 -2.0964906 -2.0829249 -2.0816940 -1.3120812 -1.3029719 -0.7764892 -0.7716236 -0.7688742 -0.7636132 -0.7565386 -0.7481738 -0.3358255 -0.3053182 0.0071925 0.0295352 0.0541022 0.0585795 0.0828173 0.1101710 0.1131838 0.1290984 0.2285527 0.2324323 0.2421409 0.2557115 0.2920138 0.3192539 0.3322818 0.3559399 0.3599693 0.3749056 0.4455458 0.4589332 0.4787716 0.5102429 0.7463148 0.7554061 0.7996254 0.8220897 0.8990079 0.9047894 0.9163787 0.9276885 0.9340085 0.9535724 1.0028866 1.0233033 1.0524281 1.0789587 1.1358440 1.1466597 1.1617232 1.2102151 1.2550345 1.2639701 1.2745927 1.2959228 1.4099366 1.4158692 1.4837719 1.5109722 1.5848074 1.6205566 1.6373650 1.6431865 1.6587058 1.6907987 1.7178102 1.7569682 1.7837243 1.8090465 1.8247653 1.8606612 1.8915684 1.9055220 1.9140581 1.9525425 1.9791729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5572.646 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1705.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 936.579 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.312 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.28571 0.35714 0.16667 661 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842437 -3.4829638 -3.4802066 -3.4789428 -3.4728900 -3.4726168 -2.0986887 -2.0986113 -2.0981194 -2.0980951 -2.0979552 -2.0979365 -2.0978577 -2.0977956 -2.0965172 -2.0965006 -2.0829244 -2.0816945 -1.3120811 -1.3029717 -0.7765368 -0.7716292 -0.7688152 -0.7636173 -0.7565310 -0.7481822 -0.3356946 -0.3054217 0.0067029 0.0292315 0.0541892 0.0585828 0.0830344 0.1110761 0.1126776 0.1295327 0.2287100 0.2323915 0.2417788 0.2555003 0.2920385 0.3192606 0.3323041 0.3560830 0.3599758 0.3749022 0.4454391 0.4586711 0.4784616 0.5103050 0.7482154 0.7613197 0.8037194 0.8237564 0.8903889 0.8966757 0.9095755 0.9265841 0.9409216 0.9556530 1.0005779 1.0197946 1.0318486 1.0837929 1.1438958 1.1551476 1.1704733 1.2106624 1.2532784 1.2582225 1.2712224 1.3219462 1.4151680 1.4251790 1.4760232 1.5053797 1.5699417 1.6150687 1.6318586 1.6456040 1.6703874 1.6889682 1.7046512 1.7584013 1.7811383 1.8067943 1.8327997 1.8536358 1.8797418 1.8950883 1.9167822 1.9535480 1.9881819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6921.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1538.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 532.426 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.263 Mflops TIME HAMILT (CPU) = 2.0, HNS = 0.8, HORB = 0.0, DIAG = 2.8 K= 0.28571 0.35714 0.25000 662 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842437 -3.4829638 -3.4802064 -3.4789430 -3.4728898 -3.4726164 -2.0986874 -2.0986088 -2.0981173 -2.0980971 -2.0979569 -2.0979297 -2.0978507 -2.0977955 -2.0965058 -2.0964880 -2.0829236 -2.0816952 -1.3120810 -1.3029714 -0.7766011 -0.7716398 -0.7687351 -0.7636203 -0.7565201 -0.7481938 -0.3355137 -0.3055646 0.0060484 0.0288171 0.0543035 0.0585869 0.0833390 0.1115215 0.1128115 0.1300827 0.2289258 0.2323357 0.2412622 0.2552256 0.2920707 0.3192721 0.3323395 0.3562798 0.3599841 0.3748926 0.4452938 0.4583103 0.4780656 0.5103607 0.7522537 0.7693931 0.8096241 0.8260159 0.8794252 0.8868175 0.9020342 0.9219025 0.9463193 0.9595357 0.9968639 1.0133201 1.0179092 1.0893788 1.1446489 1.1525328 1.1906463 1.2185760 1.2498933 1.2581296 1.2688752 1.3527299 1.4223013 1.4382127 1.4620260 1.4969818 1.5552934 1.6072765 1.6230982 1.6416490 1.6783088 1.6902884 1.7046724 1.7470184 1.7762975 1.7931644 1.8344259 1.8558513 1.8715004 1.9008990 1.9228794 1.9457052 1.9841312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 570.848 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.437 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.35714 0.33333 663 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842434 -3.4829638 -3.4802063 -3.4789435 -3.4728896 -3.4726162 -2.0986911 -2.0986082 -2.0981171 -2.0980992 -2.0979570 -2.0979324 -2.0978353 -2.0978122 -2.0965077 -2.0964733 -2.0829232 -2.0816957 -1.3120813 -1.3029713 -0.7766637 -0.7716521 -0.7686544 -0.7636252 -0.7565099 -0.7482060 -0.3353309 -0.3057097 0.0054110 0.0284026 0.0544129 0.0585904 0.0836542 0.1109167 0.1140290 0.1305893 0.2291408 0.2322760 0.2407183 0.2549668 0.2920989 0.3192864 0.3323759 0.3564731 0.3599912 0.3748777 0.4451479 0.4579374 0.4776988 0.5103867 0.7578820 0.7781721 0.8157612 0.8282638 0.8690967 0.8771998 0.8939481 0.9146025 0.9500040 0.9645694 0.9918111 1.0050552 1.0127174 1.0950420 1.1391227 1.1575366 1.1931677 1.2301383 1.2452908 1.2651039 1.2780610 1.3798813 1.4273413 1.4477471 1.4538135 1.4877907 1.5442841 1.5822092 1.6234949 1.6372664 1.6803793 1.6915482 1.7161287 1.7325664 1.7663726 1.7808396 1.8305412 1.8416928 1.8891292 1.9107770 1.9318886 1.9371948 1.9772586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4733.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 908.769 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.949 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.28571 0.35714 0.41667 664 MATRIX SIZE 948 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842440 -3.4829644 -3.4802066 -3.4789434 -3.4728904 -3.4726176 -2.0986929 -2.0986154 -2.0981325 -2.0980963 -2.0979819 -2.0979506 -2.0978440 -2.0978144 -2.0965271 -2.0964840 -2.0829230 -2.0816968 -1.3120819 -1.3029712 -0.7767103 -0.7716607 -0.7685990 -0.7636314 -0.7565023 -0.7482168 -0.3351960 -0.3058177 0.0049537 0.0280989 0.0544887 0.0585908 0.0838909 0.1104087 0.1150014 0.1309356 0.2292982 0.2322300 0.2403018 0.2547846 0.2921176 0.3192923 0.3323966 0.3566058 0.3599958 0.3748668 0.4450363 0.4576590 0.4774431 0.5103820 0.7634049 0.7852505 0.8202752 0.8297482 0.8620960 0.8699718 0.8868010 0.9081376 0.9523591 0.9689295 0.9870541 1.0009557 1.0096166 1.0995672 1.1345710 1.1628375 1.1908519 1.2298593 1.2448463 1.2648886 1.3100119 1.3772147 1.4357496 1.4473389 1.4721672 1.4807441 1.5368624 1.5483754 1.6273093 1.6354462 1.6770870 1.6970003 1.7222824 1.7251803 1.7533484 1.7765043 1.8235883 1.8375349 1.8961736 1.9091065 1.9384593 1.9489409 1.9754782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4733.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 579.572 Mflops Seclr4(Backtransform (CPU)) : 0.090 234.662 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.35714 0.50000 665 MATRIX SIZE 948 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842436 -3.4829644 -3.4802067 -3.4789435 -3.4728908 -3.4726172 -2.0986935 -2.0986146 -2.0981342 -2.0980966 -2.0979796 -2.0979542 -2.0978442 -2.0978150 -2.0965308 -2.0964923 -2.0829229 -2.0816969 -1.3120817 -1.3029711 -0.7767266 -0.7716637 -0.7685772 -0.7636339 -0.7564989 -0.7482205 -0.3351462 -0.3058573 0.0047890 0.0279879 0.0545155 0.0585917 0.0839794 0.1102212 0.1153633 0.1310576 0.2293564 0.2322140 0.2401460 0.2547207 0.2921263 0.3192969 0.3324064 0.3566563 0.3599989 0.3748608 0.4449972 0.4575564 0.4773541 0.5103765 0.7658892 0.7879019 0.8223848 0.8296347 0.8600667 0.8671145 0.8837375 0.9055944 0.9532493 0.9707349 0.9850918 0.9997411 1.0085034 1.1013838 1.1328162 1.1652166 1.1894511 1.2284684 1.2451187 1.2646673 1.3397984 1.3530661 1.4462935 1.4474805 1.4730286 1.4957284 1.5212722 1.5350282 1.6286912 1.6358738 1.6757411 1.6977473 1.7217111 1.7267848 1.7476623 1.7748493 1.8246661 1.8329774 1.8980210 1.9060694 1.9416489 1.9559729 1.9785930 1.9989693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 719.120 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.28571 0.39286 0.00000 666 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841890 -3.4832155 -3.4799623 -3.4790013 -3.4728564 -3.4726484 -2.0986675 -2.0985980 -2.0981280 -2.0981104 -2.0979835 -2.0979399 -2.0978453 -2.0977857 -2.0965128 -2.0965069 -2.0826358 -2.0816990 -1.3113072 -1.3043809 -0.7761608 -0.7723821 -0.7686339 -0.7644654 -0.7556283 -0.7491931 -0.3299531 -0.3063214 0.0080488 0.0250883 0.0558934 0.0594193 0.0880615 0.1066914 0.1120032 0.1215061 0.2329078 0.2336321 0.2486590 0.2560671 0.2943612 0.3129067 0.3322636 0.3505575 0.3599449 0.3745128 0.4398118 0.4504558 0.4799835 0.5047047 0.7480039 0.7530660 0.8010131 0.8220446 0.9015093 0.9032199 0.9256298 0.9257422 0.9318797 0.9653256 1.0056001 1.0253768 1.0727972 1.0771011 1.1278396 1.1513818 1.1568644 1.2045579 1.2654694 1.2800832 1.3010534 1.3062871 1.3991167 1.4085913 1.4612371 1.5013142 1.5950479 1.6162428 1.6366637 1.6524695 1.6543661 1.6894658 1.7292249 1.7435268 1.7744552 1.8145652 1.8424838 1.8715017 1.8763802 1.9019758 1.9268404 1.9469265 1.9900556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 570.151 Mflops Seclr4(Backtransform (CPU)) : 0.110 185.967 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.28571 0.39286 0.08333 667 MATRIX SIZE 938 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841890 -3.4832152 -3.4799622 -3.4790012 -3.4728558 -3.4726480 -2.0986665 -2.0985967 -2.0981228 -2.0981088 -2.0979568 -2.0979394 -2.0978410 -2.0977913 -2.0965150 -2.0964768 -2.0826354 -2.0816992 -1.3113072 -1.3043806 -0.7761761 -0.7723847 -0.7686142 -0.7644614 -0.7556259 -0.7491957 -0.3299085 -0.3063495 0.0078373 0.0249464 0.0559393 0.0594307 0.0881408 0.1070467 0.1117636 0.1217351 0.2329605 0.2336201 0.2485184 0.2560324 0.2943753 0.3129013 0.3322740 0.3506202 0.3599396 0.3745077 0.4397735 0.4503045 0.4799078 0.5046901 0.7485454 0.7553569 0.8021521 0.8223836 0.8976349 0.9031933 0.9169515 0.9276355 0.9381375 0.9655157 1.0048112 1.0243935 1.0534771 1.0878212 1.1354626 1.1534541 1.1567118 1.2051970 1.2673191 1.2785519 1.2939288 1.3186085 1.4003446 1.4131634 1.4596735 1.4997406 1.5894211 1.6165156 1.6365415 1.6472156 1.6590776 1.6854719 1.7253960 1.7471396 1.7742370 1.8163240 1.8395095 1.8625163 1.8790781 1.8995841 1.9225765 1.9507292 1.9940543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1628.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 562.155 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.28571 0.39286 0.16667 668 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841895 -3.4832152 -3.4799623 -3.4790010 -3.4728563 -3.4726481 -2.0986727 -2.0986018 -2.0981284 -2.0981116 -2.0979577 -2.0979434 -2.0978384 -2.0977954 -2.0965158 -2.0964881 -2.0826353 -2.0816997 -1.3113072 -1.3043807 -0.7762188 -0.7723957 -0.7685646 -0.7644590 -0.7556217 -0.7492041 -0.3297870 -0.3064277 0.0072645 0.0245581 0.0560578 0.0594598 0.0883599 0.1079858 0.1111818 0.1223108 0.2331049 0.2335888 0.2481155 0.2559411 0.2944105 0.3128752 0.3322977 0.3507788 0.3599198 0.3745006 0.4396716 0.4498887 0.4797093 0.5046337 0.7510025 0.7610654 0.8053632 0.8232408 0.8897179 0.8996156 0.9078239 0.9271401 0.9464564 0.9656532 1.0024977 1.0218517 1.0313701 1.0941189 1.1425636 1.1479719 1.1740020 1.2070334 1.2702113 1.2750979 1.2908346 1.3389060 1.4053465 1.4239995 1.4547376 1.4949564 1.5764583 1.6136747 1.6333864 1.6451086 1.6616155 1.6780358 1.7222819 1.7469261 1.7730106 1.8068452 1.8348823 1.8595705 1.8743781 1.9016107 1.9198939 1.9505391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3494.008 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1582.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1096.159 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.527 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 1.7 K= 0.28571 0.39286 0.25000 669 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841898 -3.4832152 -3.4799623 -3.4790014 -3.4728563 -3.4726482 -2.0986701 -2.0986089 -2.0981300 -2.0981164 -2.0979756 -2.0979450 -2.0978406 -2.0978022 -2.0965061 -2.0964907 -2.0826348 -2.0817002 -1.3113073 -1.3043804 -0.7762751 -0.7724121 -0.7684957 -0.7644522 -0.7556152 -0.7492169 -0.3296197 -0.3065359 0.0065015 0.0240315 0.0562142 0.0594978 0.0886695 0.1090273 0.1107026 0.1230061 0.2333044 0.2335468 0.2475422 0.2558321 0.2944577 0.3128428 0.3323317 0.3510012 0.3598916 0.3744797 0.4395282 0.4493185 0.4794550 0.5045404 0.7558039 0.7687680 0.8099734 0.8242128 0.8796765 0.8921701 0.9006594 0.9255228 0.9525843 0.9658721 0.9991066 1.0131517 1.0196920 1.0993214 1.1374657 1.1500348 1.1888730 1.2138888 1.2685952 1.2796738 1.2913032 1.3651535 1.4135958 1.4365934 1.4468750 1.4871377 1.5620156 1.6014903 1.6291953 1.6438247 1.6623501 1.6781945 1.7162063 1.7409278 1.7707177 1.7834529 1.8256254 1.8617261 1.8823345 1.9091068 1.9226569 1.9427984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 563.951 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.874 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.39286 0.33333 670 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841898 -3.4832154 -3.4799621 -3.4790016 -3.4728561 -3.4726473 -2.0986745 -2.0986100 -2.0981300 -2.0981163 -2.0979761 -2.0979379 -2.0978243 -2.0978110 -2.0964975 -2.0964733 -2.0826348 -2.0817005 -1.3113074 -1.3043803 -0.7763301 -0.7724277 -0.7684246 -0.7644464 -0.7556086 -0.7492277 -0.3294503 -0.3066461 0.0057586 0.0235096 0.0563647 0.0595338 0.0889916 0.1090675 0.1112846 0.1236250 0.2334661 0.2335502 0.2469405 0.2557354 0.2945055 0.3128130 0.3323706 0.3512218 0.3598643 0.3744680 0.4393920 0.4487513 0.4792220 0.5044322 0.7623002 0.7769353 0.8145797 0.8249507 0.8701722 0.8830467 0.8948480 0.9225877 0.9539420 0.9686839 0.9953462 1.0024394 1.0170445 1.1047407 1.1302154 1.1538742 1.1915574 1.2208980 1.2720090 1.2868799 1.2987297 1.3918982 1.4208456 1.4336593 1.4544568 1.4776165 1.5503652 1.5781425 1.6263335 1.6440821 1.6638806 1.6850570 1.7082737 1.7291931 1.7499929 1.7787611 1.8204589 1.8546693 1.9035723 1.9105149 1.9285595 1.9380799 1.9971896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1597.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 895.863 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.153 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.28571 0.39286 0.41667 671 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841897 -3.4832159 -3.4799625 -3.4790010 -3.4728568 -3.4726488 -2.0986727 -2.0986096 -2.0981345 -2.0981261 -2.0979819 -2.0979556 -2.0978335 -2.0978166 -2.0965262 -2.0964882 -2.0826345 -2.0817013 -1.3113078 -1.3043804 -0.7763709 -0.7724371 -0.7683771 -0.7644461 -0.7556036 -0.7492384 -0.3293248 -0.3067285 0.0052264 0.0231296 0.0564699 0.0595566 0.0892356 0.1086748 0.1121593 0.1240390 0.2334563 0.2336834 0.2464809 0.2556691 0.2945384 0.3127869 0.3323909 0.3513828 0.3598402 0.3744581 0.4392850 0.4483369 0.4790551 0.5043356 0.7687257 0.7832200 0.8174275 0.8253789 0.8648648 0.8738984 0.8907451 0.9193824 0.9529485 0.9726262 0.9915805 0.9977610 1.0152303 1.1104071 1.1236178 1.1566937 1.1912198 1.2205355 1.2757802 1.2884078 1.3227231 1.3907515 1.4333541 1.4368634 1.4631521 1.4742493 1.5427828 1.5497719 1.6249839 1.6453483 1.6689400 1.6892937 1.7037071 1.7186624 1.7300232 1.7721170 1.8289273 1.8516950 1.8957976 1.9073608 1.9438054 1.9469687 1.9997301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 575.202 Mflops Seclr4(Backtransform (CPU)) : 0.090 227.735 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.28571 0.39286 0.50000 672 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841896 -3.4832164 -3.4799623 -3.4790009 -3.4728565 -3.4726485 -2.0986725 -2.0986099 -2.0981304 -2.0981269 -2.0979627 -2.0979622 -2.0978323 -2.0978143 -2.0965247 -2.0964713 -2.0826343 -2.0817015 -1.3113082 -1.3043802 -0.7763853 -0.7724409 -0.7683590 -0.7644437 -0.7556012 -0.7492412 -0.3292786 -0.3067588 0.0050339 0.0229910 0.0565080 0.0595655 0.0893274 0.1085105 0.1125058 0.1241842 0.2334468 0.2337401 0.2463103 0.2556470 0.2945503 0.3127796 0.3323999 0.3514434 0.3598333 0.3744596 0.4392482 0.4481874 0.4789979 0.5043002 0.7717191 0.7854083 0.8184047 0.8252786 0.8656201 0.8677284 0.8892882 0.9179747 0.9525053 0.9743629 0.9899316 0.9965863 1.0145401 1.1146966 1.1190897 1.1577140 1.1910576 1.2194203 1.2770293 1.2885418 1.3420698 1.3749556 1.4399677 1.4507621 1.4531044 1.4846457 1.5309816 1.5412372 1.6246728 1.6458946 1.6754700 1.6844928 1.7049403 1.7152744 1.7219465 1.7675639 1.8391663 1.8473705 1.8918176 1.9008531 1.9513923 1.9536786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 745.627 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.661 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.28571 0.42857 0.00000 673 MATRIX SIZE 941 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841024 -3.4834449 -3.4797387 -3.4790899 -3.4728212 -3.4726824 -2.0986360 -2.0986023 -2.0981339 -2.0981245 -2.0979874 -2.0979525 -2.0978294 -2.0977859 -2.0965090 -2.0965066 -2.0823763 -2.0817455 -1.3104146 -1.3057518 -0.7756864 -0.7730826 -0.7682572 -0.7653677 -0.7546477 -0.7502895 -0.3243219 -0.3082181 0.0093830 0.0209164 0.0573128 0.0597853 0.0931241 0.1047286 0.1100744 0.1153939 0.2347005 0.2356152 0.2541340 0.2574330 0.2961576 0.3073089 0.3330409 0.3454596 0.3613467 0.3732075 0.4357004 0.4424525 0.4827951 0.4995286 0.7498620 0.7530019 0.8053556 0.8208025 0.8999703 0.9019304 0.9202387 0.9226266 0.9428158 0.9719281 1.0131717 1.0290112 1.0678314 1.0780607 1.1327700 1.1503545 1.1596022 1.1960124 1.2739649 1.2849579 1.3258070 1.3359283 1.3873817 1.4195719 1.4377803 1.4980054 1.5887122 1.5943564 1.6229200 1.6451411 1.6587213 1.6833131 1.7375713 1.7563314 1.7790297 1.8271461 1.8578903 1.8664268 1.8712933 1.8880130 1.9467662 1.9495074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 573.806 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.28571 0.42857 0.08333 674 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841018 -3.4834454 -3.4797384 -3.4790905 -3.4728212 -3.4726812 -2.0986483 -2.0986025 -2.0981360 -2.0981301 -2.0979710 -2.0979535 -2.0978286 -2.0977939 -2.0965169 -2.0964782 -2.0823761 -2.0817457 -1.3104148 -1.3057519 -0.7756996 -0.7730880 -0.7682407 -0.7653630 -0.7546483 -0.7502922 -0.3242844 -0.3082340 0.0091501 0.0207387 0.0573693 0.0598131 0.0932008 0.1050419 0.1098436 0.1156857 0.2346891 0.2356439 0.2539900 0.2574471 0.2961751 0.3072951 0.3330554 0.3455233 0.3613322 0.3731993 0.4356498 0.4422873 0.4827387 0.4994890 0.7506430 0.7551112 0.8061503 0.8209531 0.8966372 0.9029322 0.9147659 0.9235269 0.9463003 0.9725782 1.0106549 1.0291316 1.0517064 1.0869792 1.1364708 1.1485576 1.1642307 1.1972965 1.2768289 1.2840961 1.3216651 1.3443092 1.3894379 1.4221126 1.4378321 1.4967949 1.5866510 1.5941388 1.6217777 1.6425208 1.6568109 1.6798854 1.7392195 1.7540664 1.7774751 1.8277571 1.8491832 1.8569399 1.8768312 1.8934920 1.9424405 1.9511511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1552.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 638.904 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.527 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.28571 0.42857 0.16667 675 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841019 -3.4834459 -3.4797384 -3.4790908 -3.4728216 -3.4726813 -2.0986503 -2.0985989 -2.0981461 -2.0981298 -2.0979804 -2.0979551 -2.0978331 -2.0977991 -2.0965081 -2.0964833 -2.0823760 -2.0817460 -1.3104150 -1.3057519 -0.7757360 -0.7731028 -0.7681988 -0.7653526 -0.7546471 -0.7503001 -0.3241826 -0.3082778 0.0085220 0.0202558 0.0575184 0.0598840 0.0934119 0.1058453 0.1093563 0.1163825 0.2346586 0.2357217 0.2535994 0.2574782 0.2962164 0.3072481 0.3330975 0.3456834 0.3612942 0.3731813 0.4355032 0.4418361 0.4825805 0.4993714 0.7536492 0.7604394 0.8083673 0.8212890 0.8898286 0.9029563 0.9050194 0.9238227 0.9530057 0.9737782 1.0040278 1.0282531 1.0314854 1.0927820 1.1378809 1.1473691 1.1776653 1.2001827 1.2809609 1.2867125 1.3185571 1.3599552 1.3955150 1.4262854 1.4401464 1.4933122 1.5800974 1.5918864 1.6193080 1.6339203 1.6546037 1.6743473 1.7387979 1.7447093 1.7774912 1.8140877 1.8298556 1.8602612 1.8801303 1.9066158 1.9363042 1.9493724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1607.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 557.265 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.094 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.42857 0.25000 676 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841024 -3.4834454 -3.4797382 -3.4790908 -3.4728215 -3.4726818 -2.0986487 -2.0985987 -2.0981415 -2.0981277 -2.0979849 -2.0979508 -2.0978314 -2.0978037 -2.0965101 -2.0964903 -2.0823756 -2.0817462 -1.3104148 -1.3057520 -0.7757829 -0.7731224 -0.7681399 -0.7653366 -0.7546453 -0.7503104 -0.3240422 -0.3083387 0.0076845 0.0196063 0.0577151 0.0599745 0.0937095 0.1066704 0.1090911 0.1171895 0.2346187 0.2358306 0.2530683 0.2575090 0.2962757 0.3071893 0.3331609 0.3459040 0.3612402 0.3731635 0.4353048 0.4412206 0.4823716 0.4992017 0.7590509 0.7677517 0.8114557 0.8215386 0.8807073 0.8941138 0.9022632 0.9243269 0.9592145 0.9738492 0.9957965 1.0126045 1.0295747 1.0960740 1.1332796 1.1489000 1.1889502 1.2058334 1.2845317 1.2966014 1.3184475 1.3804815 1.4047284 1.4244395 1.4490633 1.4879987 1.5689727 1.5842179 1.6172216 1.6235417 1.6536314 1.6734950 1.7271792 1.7332043 1.7719011 1.7958086 1.8129282 1.8740053 1.8848215 1.9209606 1.9292062 1.9462280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1628.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 562.155 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.28571 0.42857 0.33333 677 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841021 -3.4834463 -3.4797376 -3.4790908 -3.4728217 -3.4726808 -2.0986487 -2.0985930 -2.0981408 -2.0981274 -2.0979798 -2.0979595 -2.0978229 -2.0978030 -2.0965081 -2.0964725 -2.0823753 -2.0817465 -1.3104149 -1.3057516 -0.7758293 -0.7731419 -0.7680800 -0.7653204 -0.7546423 -0.7503201 -0.3239002 -0.3084013 0.0068700 0.0189654 0.0579027 0.0600600 0.0940185 0.1068508 0.1095530 0.1178940 0.2345791 0.2359401 0.2525390 0.2575325 0.2963355 0.3071291 0.3332248 0.3461250 0.3611888 0.3731492 0.4351092 0.4406092 0.4821780 0.4990237 0.7660854 0.7755954 0.8143247 0.8215646 0.8714934 0.8830993 0.9016849 0.9250112 0.9610093 0.9734716 0.9897112 1.0011990 1.0292293 1.0987458 1.1283764 1.1498567 1.1923141 1.2113310 1.2942828 1.3062356 1.3222726 1.4038666 1.4138382 1.4190507 1.4600459 1.4817772 1.5567579 1.5680718 1.6139259 1.6194471 1.6558955 1.6757449 1.7124963 1.7199349 1.7489308 1.7807001 1.8208883 1.8711098 1.8999812 1.9224758 1.9289645 1.9465885 1.9997347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1019.251 Mflops Seclr4(Backtransform (CPU)) : 0.090 226.290 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.28571 0.42857 0.41667 678 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841019 -3.4834468 -3.4797375 -3.4790913 -3.4728222 -3.4726809 -2.0986504 -2.0985965 -2.0981441 -2.0981280 -2.0979793 -2.0979573 -2.0978234 -2.0978153 -2.0965139 -2.0964794 -2.0823752 -2.0817466 -1.3104153 -1.3057518 -0.7758639 -0.7731568 -0.7680381 -0.7653109 -0.7546406 -0.7503278 -0.3237953 -0.3084481 0.0062866 0.0185019 0.0580340 0.0601178 0.0942519 0.1066567 0.1102475 0.1183636 0.2345505 0.2360205 0.2521500 0.2575431 0.2963753 0.3070869 0.3332711 0.3462853 0.3611502 0.3731282 0.4349637 0.4401611 0.4820409 0.4988874 0.7729939 0.7816551 0.8157220 0.8215542 0.8656856 0.8731919 0.9015820 0.9254193 0.9573952 0.9759341 0.9858035 0.9957455 1.0288174 1.1009158 1.1248084 1.1499933 1.1936194 1.2121768 1.3028591 1.3109394 1.3354871 1.4024328 1.4176017 1.4382499 1.4675501 1.4758541 1.5457905 1.5499480 1.6111159 1.6199904 1.6622428 1.6777517 1.6979493 1.7069612 1.7354721 1.7650669 1.8390356 1.8695850 1.8956259 1.9107897 1.9397145 1.9541399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1597.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 578.865 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.831 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.42857 0.50000 679 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841027 -3.4834469 -3.4797379 -3.4790915 -3.4728216 -3.4726820 -2.0986615 -2.0986024 -2.0981629 -2.0981413 -2.0979793 -2.0979729 -2.0978256 -2.0978214 -2.0965289 -2.0964727 -2.0823755 -2.0817472 -1.3104157 -1.3057518 -0.7758786 -0.7731633 -0.7680254 -0.7653076 -0.7546404 -0.7503317 -0.3237569 -0.3084658 0.0060745 0.0183332 0.0580811 0.0601367 0.0943385 0.1065544 0.1105367 0.1185275 0.2345396 0.2360495 0.2520077 0.2575428 0.2963872 0.3070686 0.3332863 0.3463416 0.3611327 0.3731277 0.4349083 0.4399946 0.4819888 0.4988386 0.7762825 0.7837139 0.8159995 0.8214575 0.8654073 0.8674732 0.9016499 0.9254855 0.9554062 0.9775329 0.9838985 0.9944039 1.0286188 1.1018091 1.1234530 1.1499086 1.1941780 1.2117379 1.3058502 1.3114752 1.3461807 1.3934618 1.4209484 1.4546042 1.4679826 1.4718729 1.5361168 1.5459152 1.6103201 1.6204472 1.6715868 1.6734685 1.6909350 1.7003419 1.7333063 1.7582882 1.8494083 1.8699737 1.8913857 1.9006927 1.9486022 1.9548223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 817.962 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.831 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.28571 0.46429 0.00000 680 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839820 -3.4836520 -3.4795368 -3.4792110 -3.4727869 -3.4727161 -2.0986166 -2.0986007 -2.0981491 -2.0981413 -2.0979849 -2.0979848 -2.0978184 -2.0978118 -2.0965133 -2.0965077 -2.0821539 -2.0818362 -1.3094051 -1.3070598 -0.7750961 -0.7737650 -0.7677348 -0.7662531 -0.7536138 -0.7514158 -0.3191777 -0.3110160 0.0113731 0.0171934 0.0584035 0.0596915 0.0977056 0.1035753 0.1081723 0.1108476 0.2356511 0.2365585 0.2580271 0.2591513 0.2976416 0.3027769 0.3347001 0.3409635 0.3640561 0.3707831 0.4335454 0.4366878 0.4863366 0.4947351 0.7512927 0.7527595 0.8102099 0.8182685 0.8990541 0.9020701 0.9159049 0.9189352 0.9538213 0.9706937 1.0236218 1.0345908 1.0627389 1.0725867 1.1373152 1.1454058 1.1675708 1.1860520 1.2817158 1.2878493 1.3453199 1.3596431 1.3779311 1.4094588 1.4509414 1.5012791 1.5578679 1.5791005 1.6145460 1.6288185 1.6636826 1.6763844 1.7565030 1.7640917 1.7957456 1.8359592 1.8584558 1.8652585 1.8701802 1.8788525 1.9559221 1.9728484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1618.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 576.121 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.364 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.28571 0.46429 0.08333 681 MATRIX SIZE 938 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839817 -3.4836515 -3.4795367 -3.4792105 -3.4727860 -3.4727157 -2.0986104 -2.0985940 -2.0981431 -2.0981303 -2.0979770 -2.0979728 -2.0978200 -2.0977952 -2.0965032 -2.0964879 -2.0821534 -2.0818360 -1.3094048 -1.3070595 -0.7751055 -0.7737706 -0.7677200 -0.7662453 -0.7536129 -0.7514162 -0.3191508 -0.3110172 0.0111327 0.0169842 0.0584665 0.0597368 0.0977739 0.1037632 0.1080925 0.1111378 0.2356419 0.2365653 0.2579145 0.2591771 0.2976576 0.3027677 0.3347322 0.3410191 0.3640398 0.3707810 0.4334628 0.4365383 0.4862840 0.4946863 0.7523928 0.7545799 0.8106717 0.8183698 0.8971096 0.9023125 0.9128605 0.9186181 0.9560454 0.9718665 1.0191568 1.0336904 1.0529540 1.0776758 1.1390217 1.1450305 1.1714704 1.1881196 1.2843043 1.2883359 1.3436516 1.3647130 1.3801762 1.4100026 1.4532182 1.5010280 1.5579925 1.5784934 1.6109462 1.6260808 1.6625882 1.6738797 1.7555768 1.7612195 1.7926525 1.8303649 1.8519807 1.8544643 1.8796125 1.8906593 1.9535164 1.9665158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 937 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4570.316 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1523.439 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 602.679 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.370 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.28571 0.46429 0.16667 682 MATRIX SIZE 937 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839818 -3.4836514 -3.4795363 -3.4792108 -3.4727861 -3.4727156 -2.0986097 -2.0985928 -2.0981339 -2.0981293 -2.0979816 -2.0979619 -2.0978144 -2.0978042 -2.0964934 -2.0964836 -2.0821532 -2.0818361 -1.3094047 -1.3070595 -0.7751342 -0.7737898 -0.7676853 -0.7662265 -0.7536142 -0.7514213 -0.3190779 -0.3110213 0.0104850 0.0164167 0.0586305 0.0598544 0.0979599 0.1041839 0.1080643 0.1118255 0.2356162 0.2365814 0.2576208 0.2592147 0.2976900 0.3027313 0.3348091 0.3411661 0.3639954 0.3707527 0.4332374 0.4361271 0.4861357 0.4945436 0.7559887 0.7593868 0.8119226 0.8185894 0.8916753 0.8999018 0.9080384 0.9185074 0.9609990 0.9746732 1.0087151 1.0239392 1.0458737 1.0806690 1.1389310 1.1453550 1.1816319 1.1928311 1.2897867 1.2934779 1.3421626 1.3747967 1.3868880 1.4117667 1.4596526 1.5003952 1.5582636 1.5764935 1.5999348 1.6171586 1.6612499 1.6706741 1.7474752 1.7491633 1.7904670 1.8158903 1.8287117 1.8586523 1.8912751 1.9097579 1.9497954 1.9536761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4599.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1031.696 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.796 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.28571 0.46429 0.25000 683 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839823 -3.4836520 -3.4795362 -3.4792108 -3.4727863 -3.4727161 -2.0986102 -2.0985945 -2.0981346 -2.0981313 -2.0979935 -2.0979609 -2.0978238 -2.0978054 -2.0964942 -2.0964909 -2.0821531 -2.0818362 -1.3094047 -1.3070596 -0.7751738 -0.7738157 -0.7676380 -0.7662010 -0.7536160 -0.7514293 -0.3189783 -0.3110278 0.0096202 0.0156550 0.0588443 0.0600051 0.0982148 0.1045131 0.1083892 0.1126341 0.2355810 0.2366032 0.2572480 0.2592310 0.2977308 0.3026771 0.3349125 0.3413638 0.3639315 0.3707183 0.4329295 0.4355667 0.4859346 0.4943426 0.7619053 0.7662643 0.8135748 0.8187287 0.8831782 0.8910220 0.9079280 0.9199286 0.9660824 0.9776850 0.9956748 1.0088944 1.0450862 1.0816636 1.1359835 1.1454486 1.1906536 1.1987912 1.2976761 1.3052721 1.3424793 1.3835665 1.3993230 1.4149997 1.4688190 1.4996802 1.5572180 1.5728748 1.5837551 1.6040735 1.6613207 1.6711748 1.7308785 1.7319763 1.7759747 1.7952366 1.8244958 1.8713852 1.8949550 1.9251331 1.9427798 1.9497793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3449.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1592.185 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 566.110 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.796 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.28571 0.46429 0.33333 684 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839821 -3.4836524 -3.4795363 -3.4792114 -3.4727863 -3.4727153 -2.0986169 -2.0985920 -2.0981477 -2.0981440 -2.0979756 -2.0979718 -2.0978172 -2.0978058 -2.0965003 -2.0964823 -2.0821531 -2.0818364 -1.3094048 -1.3070597 -0.7752128 -0.7738414 -0.7675894 -0.7661753 -0.7536179 -0.7514381 -0.3188771 -0.3110353 0.0087781 0.0149085 0.0590472 0.0601462 0.0984725 0.1045939 0.1090271 0.1133629 0.2355469 0.2366249 0.2568898 0.2592270 0.2977747 0.3026224 0.3350182 0.3415625 0.3638675 0.3706868 0.4326238 0.4350060 0.4857446 0.4941456 0.7692506 0.7739387 0.8149449 0.8186660 0.8737802 0.8803429 0.9099323 0.9225913 0.9683596 0.9795254 0.9842392 0.9973564 1.0451608 1.0822470 1.1328461 1.1443544 1.1947907 1.2038068 1.3103568 1.3175313 1.3446053 1.3880020 1.4165158 1.4205406 1.4776705 1.4987920 1.5490950 1.5648002 1.5734016 1.5934399 1.6633223 1.6731396 1.7131970 1.7136235 1.7548521 1.7727240 1.8389687 1.8838353 1.8917655 1.9247781 1.9405373 1.9521090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1538.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 820.330 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.228 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.28571 0.46429 0.41667 685 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4839826 -3.4836529 -3.4795364 -3.4792108 -3.4727867 -3.4727157 -2.0986146 -2.0985950 -2.0981465 -2.0981444 -2.0979794 -2.0979771 -2.0978214 -2.0978156 -2.0965031 -2.0964893 -2.0821529 -2.0818367 -1.3094051 -1.3070596 -0.7752427 -0.7738597 -0.7675562 -0.7661571 -0.7536188 -0.7514445 -0.3188029 -0.3110411 0.0081747 0.0143702 0.0591881 0.0602425 0.0986644 0.1045505 0.1096188 0.1138645 0.2355220 0.2366394 0.2566352 0.2592156 0.2978061 0.3025823 0.3350978 0.3417064 0.3638184 0.3706610 0.4323967 0.4345971 0.4856094 0.4939961 0.7761899 0.7802101 0.8153521 0.8184894 0.8668738 0.8710845 0.9123524 0.9252830 0.9646953 0.9782736 0.9805473 0.9921594 1.0452099 1.0827115 1.1306033 1.1429832 1.1968689 1.2055858 1.3219960 1.3259230 1.3491456 1.3888092 1.4210323 1.4412843 1.4817232 1.4952766 1.5377814 1.5509687 1.5753442 1.5884284 1.6669134 1.6745160 1.6959967 1.6994624 1.7431069 1.7563880 1.8545035 1.8873021 1.8918347 1.9159034 1.9385804 1.9539532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 576.121 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.364 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.28571 0.46429 0.50000 686 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4839825 -3.4836531 -3.4795363 -3.4792109 -3.4727855 -3.4727162 -2.0986173 -2.0985950 -2.0981431 -2.0981427 -2.0979727 -2.0979703 -2.0978171 -2.0978166 -2.0965010 -2.0964762 -2.0821528 -2.0818364 -1.3094051 -1.3070593 -0.7752531 -0.7738662 -0.7675431 -0.7661473 -0.7536191 -0.7514467 -0.3187755 -0.3110432 0.0079567 0.0141754 0.0592399 0.0602761 0.0987356 0.1045199 0.1098526 0.1140433 0.2355122 0.2366454 0.2565464 0.2592098 0.2978172 0.3025695 0.3351275 0.3417626 0.3637997 0.3706523 0.4323139 0.4344483 0.4855584 0.4939455 0.7794243 0.7825383 0.8152833 0.8183377 0.8650664 0.8665887 0.9135184 0.9264690 0.9619411 0.9761112 0.9812022 0.9912017 1.0452142 1.0829021 1.1298045 1.1423889 1.1976256 1.2057882 1.3272601 1.3275639 1.3526656 1.3882909 1.4218533 1.4566915 1.4781109 1.4917338 1.5340146 1.5450994 1.5769681 1.5870067 1.6703777 1.6750551 1.6863775 1.6941094 1.7408000 1.7497910 1.8614541 1.8862485 1.9011850 1.9013763 1.9424078 1.9512636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 709.901 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.28571 0.50000 0.00000 687 MATRIX SIZE 944 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4838314 -3.4838314 -3.4793602 -3.4793602 -3.4727514 -3.4727514 -2.0986012 -2.0986012 -2.0981479 -2.0981479 -2.0979856 -2.0979856 -2.0978168 -2.0978168 -2.0965098 -2.0965098 -2.0819725 -2.0819725 -1.3082830 -1.3082830 -0.7744410 -0.7744410 -0.7670579 -0.7670579 -0.7525314 -0.7525314 -0.3146966 -0.3146966 0.0139920 0.0139920 0.0592057 0.0592057 0.1014444 0.1014444 0.1082001 0.1082001 0.2363748 0.2363748 0.2597048 0.2597048 0.2995993 0.2995993 0.3373376 0.3373376 0.3674948 0.3674948 0.4337436 0.4337436 0.4903365 0.4903365 0.7522359 0.7522359 0.8146830 0.8146830 0.9003984 0.9003984 0.9159469 0.9159469 0.9637190 0.9637190 1.0330217 1.0330217 1.0648649 1.0648649 1.1413432 1.1413432 1.1762892 1.1762892 1.2868468 1.2868468 1.3595196 1.3595196 1.3880973 1.3880973 1.4845271 1.4845271 1.5557446 1.5557446 1.6184009 1.6184009 1.6696317 1.6696317 1.7651132 1.7651132 1.8199342 1.8199342 1.8632746 1.8632746 1.8724654 1.8724654 1.9757223 1.9757223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 866.450 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.849 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.28571 0.50000 0.08333 688 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838310 -3.4838310 -3.4793597 -3.4793597 -3.4727509 -3.4727509 -2.0985952 -2.0985952 -2.0981385 -2.0981385 -2.0979801 -2.0979801 -2.0978039 -2.0978039 -2.0965014 -2.0965014 -2.0819724 -2.0819724 -1.3082827 -1.3082827 -0.7744488 -0.7744488 -0.7670471 -0.7670471 -0.7525308 -0.7525308 -0.3146832 -0.3146832 0.0137600 0.0137600 0.0592642 0.0592642 0.1015094 0.1015094 0.1083713 0.1083713 0.2363698 0.2363698 0.2596672 0.2596672 0.2996031 0.2996031 0.3373825 0.3373825 0.3674856 0.3674856 0.4336256 0.4336256 0.4902850 0.4902850 0.7536981 0.7536981 0.8148908 0.8148908 0.8995000 0.8995000 0.9145809 0.9145809 0.9652995 0.9652995 1.0283862 1.0283862 1.0643163 1.0643163 1.1420183 1.1420183 1.1792717 1.1792717 1.2885623 1.2885623 1.3602396 1.3602396 1.3905692 1.3905692 1.4859905 1.4859905 1.5549372 1.5549372 1.6153015 1.6153015 1.6680448 1.6680448 1.7625798 1.7625798 1.8141989 1.8141989 1.8544878 1.8544878 1.8854878 1.8854878 1.9683528 1.9683528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 700.886 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.364 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.28571 0.50000 0.16667 689 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838311 -3.4838311 -3.4793603 -3.4793603 -3.4727507 -3.4727507 -2.0986049 -2.0986049 -2.0981390 -2.0981390 -2.0979755 -2.0979755 -2.0978062 -2.0978062 -2.0964921 -2.0964921 -2.0819723 -2.0819723 -1.3082827 -1.3082827 -0.7744731 -0.7744731 -0.7670205 -0.7670205 -0.7525351 -0.7525351 -0.3146468 -0.3146468 0.0131331 0.0131331 0.0594174 0.0594174 0.1016668 0.1016668 0.1088521 0.1088521 0.2363541 0.2363541 0.2595567 0.2595567 0.2996010 0.2996010 0.3374960 0.3374960 0.3674437 0.3674437 0.4332985 0.4332985 0.4901348 0.4901348 0.7579060 0.7579060 0.8154224 0.8154224 0.8952907 0.8952907 0.9129968 0.9129968 0.9690483 0.9690483 1.0165534 1.0165534 1.0636006 1.0636006 1.1421973 1.1421973 1.1865197 1.1865197 1.2944826 1.2944826 1.3619468 1.3619468 1.3975749 1.3975749 1.4903540 1.4903540 1.5525061 1.5525061 1.6052906 1.6052906 1.6662373 1.6662373 1.7510156 1.7510156 1.8034954 1.8034954 1.8450963 1.8450963 1.9048834 1.9048834 1.9559372 1.9559372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1547.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 700.877 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.28571 0.50000 0.25000 690 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838311 -3.4838311 -3.4793602 -3.4793602 -3.4727505 -3.4727505 -2.0986042 -2.0986042 -2.0981353 -2.0981353 -2.0979666 -2.0979666 -2.0978055 -2.0978055 -2.0964929 -2.0964929 -2.0819723 -2.0819723 -1.3082826 -1.3082826 -0.7745044 -0.7745044 -0.7669839 -0.7669839 -0.7525396 -0.7525396 -0.3145974 -0.3145974 0.0122957 0.0122957 0.0596152 0.0596152 0.1018493 0.1018493 0.1095375 0.1095375 0.2363345 0.2363345 0.2594031 0.2594031 0.2995966 0.2995966 0.3376534 0.3376534 0.3673894 0.3673894 0.4328568 0.4328568 0.4899347 0.4899347 0.7643200 0.7643200 0.8160439 0.8160439 0.8868786 0.8868786 0.9141098 0.9141098 0.9731135 0.9731135 1.0022710 1.0022710 1.0633636 1.0633636 1.1407261 1.1407261 1.1938113 1.1938113 1.3052971 1.3052971 1.3639619 1.3639619 1.4079909 1.4079909 1.4973407 1.4973407 1.5478698 1.5478698 1.5900888 1.5900888 1.6669765 1.6669765 1.7323971 1.7323971 1.7837487 1.7837487 1.8500932 1.8500932 1.9148952 1.9148952 1.9503136 1.9503136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1607.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 705.398 Mflops Seclr4(Backtransform (CPU)) : 0.090 226.771 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.28571 0.50000 0.33333 691 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838322 -3.4838322 -3.4793603 -3.4793603 -3.4727507 -3.4727507 -2.0986104 -2.0986104 -2.0981499 -2.0981499 -2.0979811 -2.0979811 -2.0978219 -2.0978219 -2.0964910 -2.0964910 -2.0819725 -2.0819725 -1.3082828 -1.3082828 -0.7745382 -0.7745382 -0.7669480 -0.7669480 -0.7525458 -0.7525458 -0.3145485 -0.3145485 0.0114761 0.0114761 0.0598002 0.0598002 0.1020000 0.1020000 0.1102468 0.1102468 0.2363128 0.2363128 0.2592474 0.2592474 0.2995866 0.2995866 0.3378088 0.3378088 0.3673333 0.3673333 0.4324141 0.4324141 0.4897353 0.4897353 0.7718422 0.7718422 0.8164151 0.8164151 0.8769359 0.8769359 0.9171688 0.9171688 0.9750681 0.9750681 0.9904625 0.9904625 1.0634170 1.0634170 1.1384275 1.1384275 1.1984750 1.1984750 1.3187016 1.3187016 1.3658607 1.3658607 1.4204891 1.4204891 1.5057283 1.5057283 1.5385815 1.5385815 1.5765731 1.5765731 1.6689778 1.6689778 1.7130561 1.7130561 1.7625828 1.7625828 1.8625928 1.8625928 1.9117620 1.9117620 1.9508395 1.9508395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1618.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 758.891 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.849 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.28571 0.50000 0.41667 692 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4838322 -3.4838322 -3.4793600 -3.4793600 -3.4727507 -3.4727507 -2.0986071 -2.0986071 -2.0981462 -2.0981462 -2.0979736 -2.0979736 -2.0978146 -2.0978146 -2.0964905 -2.0964905 -2.0819721 -2.0819721 -1.3082827 -1.3082827 -0.7745611 -0.7745611 -0.7669196 -0.7669196 -0.7525492 -0.7525492 -0.3145121 -0.3145121 0.0108891 0.0108891 0.0599289 0.0599289 0.1020953 0.1020953 0.1107793 0.1107793 0.2362993 0.2362993 0.2591344 0.2591344 0.2995827 0.2995827 0.3379261 0.3379261 0.3672933 0.3672933 0.4320919 0.4320919 0.4895931 0.4895931 0.7785032 0.7785032 0.8163416 0.8163416 0.8687916 0.8687916 0.9205644 0.9205644 0.9718112 0.9718112 0.9862811 0.9862811 1.0635461 1.0635461 1.1364917 1.1364917 1.2006817 1.2006817 1.3296911 1.3296911 1.3673214 1.3673214 1.4330486 1.4330486 1.5126362 1.5126362 1.5249950 1.5249950 1.5704922 1.5704922 1.6704935 1.6704935 1.6975776 1.6975776 1.7487270 1.7487270 1.8730639 1.8730639 1.9085240 1.9085240 1.9467340 1.9467340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3460.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1006.768 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.228 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.28571 0.50000 0.50000 693 MATRIX SIZE 940 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4838321 -3.4838321 -3.4793599 -3.4793599 -3.4727513 -3.4727513 -2.0986044 -2.0986044 -2.0981412 -2.0981412 -2.0979774 -2.0979774 -2.0978201 -2.0978201 -2.0964976 -2.0964976 -2.0819720 -2.0819720 -1.3082828 -1.3082828 -0.7745697 -0.7745697 -0.7669113 -0.7669113 -0.7525495 -0.7525495 -0.3144988 -0.3144988 0.0106767 0.0106767 0.0599738 0.0599738 0.1021271 0.1021271 0.1109764 0.1109764 0.2362937 0.2362937 0.2590929 0.2590929 0.2995807 0.2995807 0.3379682 0.3379682 0.3672751 0.3672751 0.4319716 0.4319716 0.4895381 0.4895381 0.7813214 0.7813214 0.8161600 0.8161600 0.8655879 0.8655879 0.9221439 0.9221439 0.9690663 0.9690663 0.9860920 0.9860920 1.0636047 1.0636047 1.1357434 1.1357434 1.2012825 1.2012825 1.3338657 1.3338657 1.3679174 1.3679174 1.4393101 1.4393101 1.5138020 1.5138020 1.5190701 1.5190701 1.5693207 1.5693207 1.6710080 1.6710080 1.6913099 1.6913099 1.7442125 1.7442125 1.8765954 1.8765954 1.9087965 1.9087965 1.9430796 1.9430796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1618.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 573.121 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.564 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.32143 0.32143 0.00000 694 MATRIX SIZE 938 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4843100 -3.4829704 -3.4802009 -3.4788782 -3.4728967 -3.4726088 -2.0986913 -2.0985981 -2.0981306 -2.0980969 -2.0979462 -2.0979435 -2.0978674 -2.0977822 -2.0964931 -2.0964911 -2.0829352 -2.0816473 -1.3123240 -1.3027934 -0.7768152 -0.7715582 -0.7690879 -0.7632422 -0.7568056 -0.7479073 -0.3363921 -0.3043648 0.0063074 0.0295900 0.0547750 0.0590538 0.0822085 0.1092782 0.1146698 0.1296141 0.2278603 0.2329582 0.2420004 0.2563006 0.2912297 0.3241985 0.3267116 0.3565727 0.3595550 0.3753612 0.4439140 0.4653500 0.4693798 0.5091896 0.7460262 0.7514942 0.7982778 0.8231568 0.9040235 0.9145631 0.9237720 0.9284193 0.9329083 0.9439258 1.0147572 1.0284594 1.0513413 1.0717293 1.1227769 1.1477652 1.1872279 1.2329487 1.2416454 1.2423438 1.2662595 1.2766649 1.4086533 1.4205834 1.4882740 1.5480963 1.5894096 1.5921811 1.6377380 1.6419080 1.6465361 1.6980549 1.7207634 1.7831248 1.7866820 1.8030159 1.8043904 1.8693510 1.8868767 1.9229092 1.9243435 1.9441781 1.9597933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 585.950 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.646 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.32143 0.32143 0.08333 695 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843102 -3.4829705 -3.4802009 -3.4788782 -3.4728959 -3.4726107 -2.0986905 -2.0985971 -2.0981269 -2.0980985 -2.0979595 -2.0979417 -2.0978694 -2.0977855 -2.0965199 -2.0964869 -2.0829350 -2.0816475 -1.3123240 -1.3027934 -0.7768334 -0.7715625 -0.7690650 -0.7632453 -0.7568013 -0.7479106 -0.3363432 -0.3044060 0.0061263 0.0295056 0.0547875 0.0590502 0.0823058 0.1096467 0.1143832 0.1298099 0.2279290 0.2329460 0.2418700 0.2562147 0.2912375 0.3241912 0.3267083 0.3566321 0.3595545 0.3753615 0.4438748 0.4653516 0.4691585 0.5092158 0.7460991 0.7541770 0.7998280 0.8238814 0.8999732 0.9083565 0.9256866 0.9258021 0.9355185 0.9459869 1.0130904 1.0249118 1.0552773 1.0606510 1.1354441 1.1519303 1.1874675 1.2250613 1.2360368 1.2414369 1.2746282 1.2851514 1.4106273 1.4234608 1.4861874 1.5423821 1.5839916 1.5901820 1.6359564 1.6495613 1.6515492 1.6949235 1.7123739 1.7781603 1.7920653 1.8068137 1.8091648 1.8651470 1.8785825 1.9138243 1.9237900 1.9471985 1.9697249 1.9968254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1534.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 554.291 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.861 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.32143 0.16667 696 MATRIX SIZE 945 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843094 -3.4829711 -3.4802010 -3.4788788 -3.4728967 -3.4726102 -2.0986964 -2.0986039 -2.0981274 -2.0980999 -2.0979517 -2.0979452 -2.0978742 -2.0978068 -2.0965232 -2.0964992 -2.0829348 -2.0816481 -1.3123242 -1.3027929 -0.7768827 -0.7715754 -0.7690012 -0.7632552 -0.7567885 -0.7479198 -0.3362077 -0.3045193 0.0056401 0.0292726 0.0548171 0.0590457 0.0825767 0.1106564 0.1136249 0.1303146 0.2281167 0.2329100 0.2414916 0.2559890 0.2912634 0.3242114 0.3266926 0.3567947 0.3595489 0.3753522 0.4437658 0.4653689 0.4685647 0.5092682 0.7477851 0.7605400 0.8042435 0.8259400 0.8903073 0.8976436 0.9201749 0.9220439 0.9428000 0.9500721 1.0082632 1.0180092 1.0446369 1.0632954 1.1452978 1.1740457 1.1880842 1.2093065 1.2352871 1.2407084 1.2695074 1.3165409 1.4163448 1.4311767 1.4796111 1.5256417 1.5727579 1.5907583 1.6299145 1.6557434 1.6672186 1.6922866 1.6972250 1.7647686 1.7938705 1.8145828 1.8179396 1.8641977 1.8685012 1.8888090 1.9237911 1.9552094 1.9846152 1.9865357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 562.894 Mflops Seclr4(Backtransform (CPU)) : 0.040 526.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.32143 0.32143 0.25000 697 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843100 -3.4829706 -3.4802001 -3.4788795 -3.4728961 -3.4726097 -2.0986983 -2.0986058 -2.0981233 -2.0981030 -2.0979615 -2.0979278 -2.0978440 -2.0978113 -2.0965089 -2.0964900 -2.0829341 -2.0816486 -1.3123240 -1.3027933 -0.7769478 -0.7715940 -0.7689131 -0.7632643 -0.7567724 -0.7479297 -0.3360202 -0.3046748 0.0049910 0.0289531 0.0548579 0.0590391 0.0829598 0.1120332 0.1126357 0.1309455 0.2283752 0.2328679 0.2409496 0.2556971 0.2912931 0.3242368 0.3266876 0.3570140 0.3595526 0.3753502 0.4436269 0.4653918 0.4677716 0.5093157 0.7517934 0.7690010 0.8108223 0.8289679 0.8791744 0.8848981 0.9124835 0.9137939 0.9507666 0.9542818 1.0015341 1.0110186 1.0337306 1.0718803 1.1493777 1.1887776 1.1971849 1.1986299 1.2392309 1.2433478 1.2635357 1.3504905 1.4255640 1.4415988 1.4670411 1.5047963 1.5606396 1.5957429 1.6167393 1.6485159 1.6839682 1.6900085 1.6984559 1.7486497 1.7896545 1.8071307 1.8210817 1.8582854 1.8734486 1.8815744 1.9215720 1.9600528 1.9774145 1.9940139 1.9997308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5572.646 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1741.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 891.623 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.573 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.32143 0.32143 0.33333 698 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843096 -3.4829706 -3.4802005 -3.4788798 -3.4728962 -3.4726093 -2.0986994 -2.0986105 -2.0981261 -2.0980990 -2.0979700 -2.0979288 -2.0978423 -2.0978004 -2.0965024 -2.0964766 -2.0829335 -2.0816493 -1.3123240 -1.3027931 -0.7770128 -0.7716105 -0.7688249 -0.7632760 -0.7567549 -0.7479405 -0.3358305 -0.3048329 0.0043583 0.0286310 0.0548959 0.0590321 0.0833569 0.1116858 0.1134128 0.1315217 0.2286361 0.2328207 0.2403726 0.2554209 0.2913239 0.3242679 0.3266824 0.3572380 0.3595488 0.3753464 0.4434784 0.4654188 0.4670004 0.5093306 0.7575105 0.7780229 0.8184613 0.8323176 0.8701276 0.8708821 0.8995439 0.9078784 0.9578168 0.9579407 0.9951196 1.0051247 1.0274687 1.0794355 1.1521932 1.1892130 1.1921966 1.2041031 1.2370288 1.2588044 1.2708554 1.3779948 1.4392978 1.4501590 1.4522982 1.4884216 1.5494874 1.5834754 1.6110920 1.6402916 1.6771983 1.7010472 1.7132950 1.7418950 1.7786311 1.7963569 1.8164070 1.8334383 1.8862916 1.8914259 1.9300635 1.9624166 1.9724264 1.9777704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5661.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1698.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 951.572 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.591 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.32143 0.32143 0.41667 699 MATRIX SIZE 947 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843100 -3.4829709 -3.4802008 -3.4788792 -3.4728963 -3.4726107 -2.0987051 -2.0986148 -2.0981303 -2.0981038 -2.0979571 -2.0979474 -2.0978463 -2.0978114 -2.0965322 -2.0964710 -2.0829332 -2.0816504 -1.3123248 -1.3027929 -0.7770594 -0.7716194 -0.7687651 -0.7632860 -0.7567446 -0.7479515 -0.3356903 -0.3049504 0.0039040 0.0283936 0.0549231 0.0590252 0.0836588 0.1110071 0.1144233 0.1319163 0.2288285 0.2327850 0.2399285 0.2552288 0.2913482 0.3242813 0.3266747 0.3573991 0.3595449 0.3753507 0.4433688 0.4654248 0.4664479 0.5093249 0.7632146 0.7849667 0.8261965 0.8350287 0.8564956 0.8674263 0.8866049 0.9035585 0.9605711 0.9630610 0.9904474 1.0010799 1.0241675 1.0846678 1.1535728 1.1892842 1.1919848 1.2008159 1.2349388 1.2561095 1.3076886 1.3756027 1.4432157 1.4607042 1.4661001 1.4777044 1.5410340 1.5473777 1.6202493 1.6350718 1.6747205 1.6940774 1.7355546 1.7491607 1.7665162 1.7863435 1.8011232 1.8233243 1.8843977 1.8992475 1.9513164 1.9639733 1.9691792 1.9692705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 954 allocate HS 6.9 MB allocate Z 7.3 MB allocate spanel 0.9 MB dimensions 954 128 allocate hpanel 0.9 MB dimensions 954 128 allocate spanelus 0.9 MB dimensions 954 128 allocate slen 0.9 MB dimensions 954 128 allocate x2 0.9 MB dimensions 954 128 allocate legendre 12.1 MB dimensions 954 13 128 allocate al,bl (row) 0.3 MB dimensions 954 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 954 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4134.527 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1607.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 714.610 Mflops Seclr4(Backtransform (CPU)) : 0.110 194.434 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.32143 0.50000 700 MATRIX SIZE 954 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4843101 -3.4829722 -3.4802008 -3.4788795 -3.4728972 -3.4726114 -2.0986850 -2.0986132 -2.0981437 -2.0980988 -2.0979877 -2.0979536 -2.0978577 -2.0978171 -2.0965289 -2.0964977 -2.0829330 -2.0816507 -1.3123251 -1.3027932 -0.7770760 -0.7716242 -0.7687438 -0.7632921 -0.7567404 -0.7479557 -0.3356387 -0.3049937 0.0037395 0.0283048 0.0549321 0.0590226 0.0837715 0.1107609 0.1147930 0.1320545 0.2288998 0.2327709 0.2397580 0.2551623 0.2913505 0.3242854 0.3266681 0.3574533 0.3595413 0.3753431 0.4433251 0.4654286 0.4662490 0.5093104 0.7658072 0.7873834 0.8315057 0.8360946 0.8482252 0.8693514 0.8791705 0.9019684 0.9615093 0.9651321 0.9886012 0.9996235 1.0231070 1.0865513 1.1539057 1.1892457 1.1946527 1.1967657 1.2340898 1.2552711 1.3406203 1.3499901 1.4455135 1.4640083 1.4728852 1.4967940 1.5140104 1.5377262 1.6257232 1.6324567 1.6744213 1.6896467 1.7473352 1.7559081 1.7617756 1.7791425 1.7908188 1.8217207 1.8801673 1.9046362 1.9638295 1.9642165 1.9659535 1.9665421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1592.185 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 563.222 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.000 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.35714 0.00000 701 MATRIX SIZE 939 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843215 -3.4832287 -3.4799507 -3.4788737 -3.4728692 -3.4726340 -2.0986533 -2.0985972 -2.0981456 -2.0981113 -2.0979631 -2.0979584 -2.0978602 -2.0977845 -2.0964942 -2.0964809 -2.0826473 -2.0815975 -1.3118105 -1.3040482 -0.7768151 -0.7723917 -0.7688846 -0.7638076 -0.7561389 -0.7487146 -0.3308415 -0.3042930 0.0059114 0.0249878 0.0572202 0.0604983 0.0870310 0.1051926 0.1145479 0.1223053 0.2324615 0.2343886 0.2486700 0.2568085 0.2932252 0.3183628 0.3252774 0.3511390 0.3591802 0.3757826 0.4361863 0.4555080 0.4681921 0.5027504 0.7478562 0.7507271 0.8008841 0.8259697 0.9032759 0.9111042 0.9290675 0.9351047 0.9353028 0.9550538 1.0122693 1.0303212 1.0616832 1.0684335 1.1261901 1.1633343 1.1872501 1.2340328 1.2556931 1.2572915 1.2795885 1.2808679 1.3913882 1.4236655 1.4627764 1.5382813 1.6004027 1.6195678 1.6346560 1.6365953 1.6431712 1.6966070 1.7325791 1.7575275 1.7828237 1.8058942 1.8088854 1.8755998 1.8910938 1.8957597 1.9212535 1.9469246 1.9702169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1650.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 573.121 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.564 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.32143 0.35714 0.08333 702 MATRIX SIZE 938 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843213 -3.4832286 -3.4799506 -3.4788732 -3.4728681 -3.4726354 -2.0986543 -2.0985955 -2.0981354 -2.0981107 -2.0979668 -2.0979492 -2.0978534 -2.0977872 -2.0965056 -2.0964794 -2.0826473 -2.0815976 -1.3118104 -1.3040480 -0.7768307 -0.7723950 -0.7688646 -0.7638097 -0.7561340 -0.7487169 -0.3307936 -0.3043286 0.0057017 0.0248955 0.0572317 0.0604981 0.0871485 0.1055837 0.1140801 0.1226635 0.2325399 0.2343801 0.2485202 0.2567725 0.2932426 0.3183479 0.3252643 0.3512046 0.3591784 0.3757836 0.4361609 0.4553201 0.4681506 0.5027307 0.7477717 0.7537355 0.8022132 0.8264877 0.8997028 0.9073312 0.9264547 0.9326740 0.9412547 0.9553088 1.0115157 1.0282686 1.0545881 1.0689966 1.1354761 1.1675341 1.1858372 1.2331386 1.2452810 1.2572227 1.2799492 1.2962323 1.3938667 1.4264673 1.4611983 1.5344349 1.5943349 1.6113543 1.6344888 1.6412455 1.6546231 1.6926628 1.7230057 1.7598480 1.7832296 1.8056918 1.8137936 1.8713779 1.8826903 1.8971083 1.9138291 1.9510847 1.9751239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1533.215 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 830.011 Mflops Seclr4(Backtransform (CPU)) : 0.110 186.364 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.32143 0.35714 0.16667 703 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843212 -3.4832286 -3.4799501 -3.4788735 -3.4728686 -3.4726352 -2.0986565 -2.0985985 -2.0981283 -2.0981133 -2.0979731 -2.0979474 -2.0978376 -2.0977953 -2.0965121 -2.0964932 -2.0826470 -2.0815979 -1.3118105 -1.3040478 -0.7768749 -0.7724084 -0.7688096 -0.7638145 -0.7561220 -0.7487248 -0.3306607 -0.3044265 0.0051373 0.0246419 0.0572590 0.0605010 0.0874783 0.1066473 0.1129438 0.1234908 0.2327568 0.2343596 0.2480845 0.2566806 0.2932825 0.3183225 0.3252365 0.3513725 0.3591769 0.3757801 0.4360918 0.4548041 0.4680488 0.5026612 0.7497921 0.7601603 0.8060336 0.8279226 0.8906629 0.8988748 0.9206891 0.9291070 0.9492953 0.9560549 1.0093156 1.0233973 1.0399984 1.0749012 1.1473302 1.1770833 1.1871905 1.2298211 1.2366234 1.2563946 1.2779223 1.3257655 1.4009343 1.4339458 1.4564372 1.5217627 1.5822642 1.6044209 1.6288684 1.6499597 1.6715236 1.6873554 1.7090813 1.7557343 1.7769349 1.8052049 1.8226133 1.8711212 1.8718785 1.8851027 1.9062453 1.9577759 1.9850597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3929.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 561.424 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.763 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.32143 0.35714 0.25000 704 MATRIX SIZE 938 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843209 -3.4832286 -3.4799504 -3.4788731 -3.4728684 -3.4726351 -2.0986580 -2.0985986 -2.0981225 -2.0981117 -2.0979548 -2.0979415 -2.0978415 -2.0978023 -2.0965004 -2.0964869 -2.0826464 -2.0815985 -1.3118105 -1.3040474 -0.7769340 -0.7724235 -0.7687341 -0.7638195 -0.7561047 -0.7487351 -0.3304768 -0.3045620 0.0043839 0.0242956 0.0572965 0.0605042 0.0879515 0.1080905 0.1115894 0.1244037 0.2330647 0.2343293 0.2474548 0.2565743 0.2933377 0.3182914 0.3252042 0.3516063 0.3591718 0.3757797 0.4359907 0.4540991 0.4679263 0.5025534 0.7544539 0.7683879 0.8118193 0.8299101 0.8797376 0.8884365 0.9110470 0.9237798 0.9557325 0.9586647 1.0058753 1.0177380 1.0293431 1.0826040 1.1534201 1.1737079 1.2011697 1.2235618 1.2378177 1.2614939 1.2759948 1.3588234 1.4120470 1.4437838 1.4484337 1.5014930 1.5696773 1.6045763 1.6160101 1.6487564 1.6824330 1.6924910 1.7050704 1.7397874 1.7730711 1.7959027 1.8203210 1.8539033 1.8754186 1.8904368 1.9050450 1.9600384 1.9933577 1.9990633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 937 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 937 128 allocate hpanel 0.9 MB dimensions 937 128 allocate spanelus 0.9 MB dimensions 937 128 allocate slen 0.9 MB dimensions 937 128 allocate x2 0.9 MB dimensions 937 128 allocate legendre 11.9 MB dimensions 937 13 128 allocate al,bl (row) 0.3 MB dimensions 937 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 937 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4570.316 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1523.439 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 677.084 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.323 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.35714 0.33333 705 MATRIX SIZE 937 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843210 -3.4832289 -3.4799503 -3.4788733 -3.4728685 -3.4726345 -2.0986582 -2.0985981 -2.0981217 -2.0981111 -2.0979609 -2.0979330 -2.0978330 -2.0978052 -2.0964911 -2.0964693 -2.0826459 -2.0815990 -1.3118105 -1.3040473 -0.7769920 -0.7724408 -0.7686578 -0.7638262 -0.7560878 -0.7487440 -0.3302905 -0.3046999 0.0036487 0.0239479 0.0573328 0.0605070 0.0884560 0.1094792 0.1103995 0.1251675 0.2333880 0.2342996 0.2467761 0.2564877 0.2933875 0.3182644 0.3251775 0.3518339 0.3591684 0.3757776 0.4358938 0.4533958 0.4678249 0.5024258 0.7610596 0.7767117 0.8185925 0.8318317 0.8706907 0.8773707 0.8974832 0.9189381 0.9573060 0.9651178 1.0019364 1.0131693 1.0233670 1.0900452 1.1557501 1.1709414 1.2043214 1.2176874 1.2405937 1.2732385 1.2854241 1.3865028 1.4282678 1.4381420 1.4542077 1.4799826 1.5587331 1.5856665 1.6157392 1.6434419 1.6839610 1.6981693 1.7169036 1.7252075 1.7723683 1.7809559 1.8109985 1.8313774 1.8817382 1.8910385 1.9237544 1.9566861 1.9900050 1.9977594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 555.269 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.379 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.35714 0.41667 706 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843212 -3.4832304 -3.4799500 -3.4788741 -3.4728690 -3.4726357 -2.0986657 -2.0986052 -2.0981347 -2.0981100 -2.0979718 -2.0979625 -2.0978347 -2.0978071 -2.0965164 -2.0964675 -2.0826457 -2.0815997 -1.3118115 -1.3040473 -0.7770334 -0.7724550 -0.7686059 -0.7638318 -0.7560770 -0.7487535 -0.3301529 -0.3048027 0.0031224 0.0236919 0.0573585 0.0605071 0.0888496 0.1094012 0.1106576 0.1256620 0.2336376 0.2342757 0.2462480 0.2564338 0.2934192 0.3182378 0.3251507 0.3519967 0.3591600 0.3757744 0.4358187 0.4528796 0.4677504 0.5023184 0.7678671 0.7824402 0.8249940 0.8328428 0.8672062 0.8677993 0.8833012 0.9156325 0.9580945 0.9701063 0.9988145 1.0104626 1.0202120 1.0955967 1.1548466 1.1720010 1.2018198 1.2133371 1.2413693 1.2726532 1.3177816 1.3859069 1.4356243 1.4532392 1.4604836 1.4692309 1.5506666 1.5509754 1.6253807 1.6394884 1.6816256 1.6961984 1.7234269 1.7310549 1.7672681 1.7696974 1.8028648 1.8199922 1.8787988 1.8866910 1.9434140 1.9577432 1.9891005 1.9974524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1531.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 635.093 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.087 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.32143 0.35714 0.50000 707 MATRIX SIZE 950 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843214 -3.4832305 -3.4799501 -3.4788747 -3.4728698 -3.4726362 -2.0986664 -2.0986059 -2.0981401 -2.0981129 -2.0980085 -2.0979709 -2.0978362 -2.0978173 -2.0965218 -2.0964962 -2.0826457 -2.0816001 -1.3118116 -1.3040477 -0.7770493 -0.7724612 -0.7685874 -0.7638363 -0.7560735 -0.7487573 -0.3301021 -0.3048406 0.0029318 0.0235981 0.0573669 0.0605071 0.0889988 0.1091049 0.1110238 0.1258310 0.2337322 0.2342669 0.2460451 0.2564167 0.2934286 0.3182281 0.3251429 0.3520524 0.3591579 0.3757612 0.4357906 0.4526902 0.4677255 0.5022744 0.7712022 0.7840161 0.8287232 0.8323301 0.8631976 0.8713391 0.8730255 0.9144440 0.9583428 0.9719871 0.9976119 1.0095600 1.0191825 1.0976850 1.1539848 1.1731980 1.2002060 1.2117166 1.2415668 1.2723355 1.3420662 1.3685392 1.4455286 1.4464485 1.4631277 1.4886483 1.5239757 1.5479983 1.6316253 1.6368032 1.6798776 1.6933081 1.7263611 1.7383895 1.7603524 1.7654854 1.8021346 1.8169716 1.8722183 1.8881514 1.9456381 1.9650909 1.9912071 1.9950055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1607.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 562.894 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.236 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.39286 0.00000 708 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842979 -3.4834662 -3.4797212 -3.4789011 -3.4728402 -3.4726619 -2.0986444 -2.0985906 -2.0981447 -2.0981387 -2.0979770 -2.0979629 -2.0978518 -2.0977850 -2.0965115 -2.0964895 -2.0823813 -2.0815822 -1.3111909 -1.3052883 -0.7766054 -0.7731446 -0.7685727 -0.7645318 -0.7553794 -0.7496420 -0.3254170 -0.3049200 0.0061747 0.0207690 0.0590850 0.0615423 0.0916448 0.1020353 0.1137490 0.1159324 0.2355441 0.2360150 0.2550004 0.2584883 0.2949353 0.3120315 0.3255104 0.3456410 0.3598453 0.3757754 0.4298736 0.4434656 0.4709422 0.4967532 0.7494483 0.7505956 0.8050502 0.8266261 0.9042658 0.9076553 0.9276148 0.9334477 0.9461235 0.9679839 1.0112132 1.0309123 1.0632570 1.0689021 1.1305024 1.1722032 1.1824658 1.2295847 1.2650143 1.2780852 1.2940610 1.3056460 1.3777837 1.4280737 1.4356946 1.5246118 1.6061002 1.6187467 1.6300436 1.6470700 1.6501926 1.6901104 1.7273883 1.7480056 1.7743722 1.8060744 1.8267739 1.8746514 1.8808215 1.9102683 1.9133625 1.9508896 1.9856943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4599.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1623.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 563.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 683.334 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.32143 0.39286 0.08333 709 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842977 -3.4834655 -3.4797211 -3.4789013 -3.4728392 -3.4726622 -2.0986432 -2.0985865 -2.0981448 -2.0981424 -2.0979799 -2.0979606 -2.0978341 -2.0977865 -2.0965144 -2.0964772 -2.0823809 -2.0815824 -1.3111907 -1.3052882 -0.7766195 -0.7731497 -0.7685550 -0.7645297 -0.7553750 -0.7496428 -0.3253726 -0.3049463 0.0059457 0.0206571 0.0591057 0.0615508 0.0917765 0.1024133 0.1128049 0.1167723 0.2355408 0.2360742 0.2548273 0.2585355 0.2949564 0.3120091 0.3255026 0.3457064 0.3598416 0.3757738 0.4298504 0.4432691 0.4709105 0.4967093 0.7493100 0.7536953 0.8061041 0.8269139 0.9010504 0.9054636 0.9250067 0.9329132 0.9495617 0.9676053 1.0107363 1.0298794 1.0505564 1.0766628 1.1364862 1.1704888 1.1852485 1.2296448 1.2637636 1.2739027 1.2942286 1.3169198 1.3804490 1.4305362 1.4348661 1.5220400 1.6000061 1.6199370 1.6300717 1.6397131 1.6586322 1.6887462 1.7243085 1.7437605 1.7780134 1.8067611 1.8238665 1.8700789 1.8837673 1.9019952 1.9085205 1.9557358 1.9861757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1572.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1009.985 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.749 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.32143 0.39286 0.16667 710 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842979 -3.4834656 -3.4797213 -3.4789015 -3.4728393 -3.4726624 -2.0986439 -2.0985964 -2.0981535 -2.0981420 -2.0979783 -2.0979556 -2.0978307 -2.0977926 -2.0965091 -2.0964949 -2.0823810 -2.0815827 -1.3111909 -1.3052880 -0.7766582 -0.7731642 -0.7685099 -0.7645283 -0.7553642 -0.7496502 -0.3252515 -0.3050197 0.0053274 0.0203499 0.0591580 0.0615731 0.0921507 0.1034402 0.1112294 0.1180484 0.2355272 0.2362365 0.2543524 0.2586525 0.2950110 0.3119401 0.3254805 0.3458779 0.3598276 0.3757696 0.4297804 0.4427300 0.4708244 0.4965786 0.7517040 0.7598042 0.8091258 0.8276518 0.8925759 0.8998909 0.9188592 0.9314671 0.9565484 0.9661221 1.0092429 1.0273676 1.0346761 1.0843932 1.1464355 1.1638828 1.1958137 1.2302505 1.2570122 1.2739782 1.2951825 1.3407983 1.3878484 1.4313901 1.4380269 1.5137336 1.5887722 1.6167874 1.6237415 1.6435398 1.6636074 1.6836399 1.7236166 1.7358326 1.7757384 1.7985530 1.8243357 1.8651961 1.8817494 1.8921992 1.9018651 1.9603193 1.9914214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1628.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 562.155 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.437 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.39286 0.25000 711 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842978 -3.4834660 -3.4797208 -3.4789011 -3.4728394 -3.4726622 -2.0986467 -2.0985967 -2.0981538 -2.0981255 -2.0979698 -2.0979545 -2.0978331 -2.0977972 -2.0965106 -2.0964881 -2.0823806 -2.0815830 -1.3111909 -1.3052877 -0.7767101 -0.7731821 -0.7684459 -0.7645277 -0.7553500 -0.7496575 -0.3250833 -0.3051217 0.0045020 0.0199317 0.0592285 0.0616019 0.0927025 0.1048274 0.1096593 0.1191772 0.2355064 0.2364652 0.2537077 0.2587974 0.2950877 0.3118519 0.3254576 0.3461128 0.3598067 0.3757691 0.4296831 0.4420006 0.4707164 0.4963941 0.7567968 0.7676262 0.8136629 0.8284888 0.8817570 0.8927015 0.9093123 0.9296541 0.9623781 0.9650509 1.0065955 1.0224514 1.0252358 1.0921986 1.1536135 1.1551793 1.2054196 1.2320989 1.2518803 1.2821712 1.2962865 1.3705348 1.3985765 1.4266966 1.4470208 1.4993160 1.5766386 1.6067860 1.6193267 1.6457333 1.6658575 1.6829623 1.7195625 1.7300494 1.7694940 1.7834967 1.8169735 1.8539584 1.8791346 1.8989823 1.9029835 1.9580397 1.9988205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 812.785 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.189 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.32143 0.39286 0.33333 712 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842981 -3.4834670 -3.4797207 -3.4789014 -3.4728404 -3.4726617 -2.0986474 -2.0986006 -2.0981597 -2.0981327 -2.0979774 -2.0979646 -2.0978301 -2.0978129 -2.0965127 -2.0964813 -2.0823804 -2.0815836 -1.3111910 -1.3052877 -0.7767629 -0.7732011 -0.7683820 -0.7645271 -0.7553371 -0.7496663 -0.3249129 -0.3052262 0.0036972 0.0195147 0.0592971 0.0616283 0.0933123 0.1061710 0.1083289 0.1200367 0.2354884 0.2367016 0.2530596 0.2589260 0.2951583 0.3117620 0.3254330 0.3463411 0.3597899 0.3757597 0.4295890 0.4412747 0.4706142 0.4961959 0.7638370 0.7754725 0.8188332 0.8289577 0.8720190 0.8851476 0.8971957 0.9278119 0.9599753 0.9711829 1.0030950 1.0164393 1.0228243 1.1000452 1.1465537 1.1586260 1.2071747 1.2279579 1.2565530 1.2934917 1.3042599 1.3976898 1.4090567 1.4256471 1.4550031 1.4820641 1.5662678 1.5838562 1.6221843 1.6438957 1.6673299 1.6927426 1.7110000 1.7178784 1.7660953 1.7719124 1.8054791 1.8423118 1.8758190 1.8956594 1.9254338 1.9516004 1.9941144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1597.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 567.230 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.153 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.39286 0.41667 713 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842979 -3.4834671 -3.4797209 -3.4789017 -3.4728404 -3.4726624 -2.0986493 -2.0985996 -2.0981599 -2.0981410 -2.0979848 -2.0979724 -2.0978260 -2.0978166 -2.0965278 -2.0964823 -2.0823803 -2.0815840 -1.3111914 -1.3052877 -0.7767996 -0.7732157 -0.7683379 -0.7645283 -0.7553263 -0.7496723 -0.3247868 -0.3053038 0.0031205 0.0192109 0.0593471 0.0616454 0.0938071 0.1068675 0.1076813 0.1205716 0.2354740 0.2368810 0.2525791 0.2590167 0.2952093 0.3116955 0.3254194 0.3465061 0.3597725 0.3757530 0.4295158 0.4407460 0.4705435 0.4960514 0.7712399 0.7806129 0.8234130 0.8287067 0.8668766 0.8775670 0.8866188 0.9263740 0.9579871 0.9759659 1.0002188 1.0136759 1.0213660 1.1068596 1.1395478 1.1618718 1.2064980 1.2217761 1.2613350 1.2946277 1.3294362 1.3954139 1.4164636 1.4488284 1.4544278 1.4746254 1.5535434 1.5593398 1.6283062 1.6411256 1.6718826 1.6988721 1.7060390 1.7091945 1.7506165 1.7638931 1.8113986 1.8356492 1.8728689 1.8835623 1.9370239 1.9576425 1.9916321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4057.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1577.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 556.844 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.953 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.32143 0.39286 0.50000 714 MATRIX SIZE 948 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842979 -3.4834672 -3.4797210 -3.4789014 -3.4728408 -3.4726625 -2.0986478 -2.0986019 -2.0981527 -2.0981421 -2.0979937 -2.0979802 -2.0978281 -2.0978149 -2.0965322 -2.0964896 -2.0823804 -2.0815843 -1.3111917 -1.3052873 -0.7768133 -0.7732199 -0.7683224 -0.7645298 -0.7553222 -0.7496751 -0.3247404 -0.3053325 0.0029122 0.0190999 0.0593646 0.0616515 0.0940013 0.1067480 0.1078182 0.1207526 0.2354694 0.2369485 0.2524010 0.2590490 0.2952287 0.3116725 0.3254135 0.3465664 0.3597667 0.3757490 0.4294890 0.4405528 0.4705192 0.4959965 0.7752259 0.7815927 0.8261458 0.8276235 0.8673254 0.8719255 0.8828605 0.9258225 0.9573165 0.9777550 0.9991458 1.0128397 1.0208644 1.1099523 1.1364543 1.1630543 1.2062442 1.2190918 1.2629026 1.2946638 1.3466174 1.3835060 1.4218819 1.4491897 1.4618078 1.4816381 1.5338761 1.5568357 1.6326741 1.6384106 1.6784659 1.6892634 1.7036715 1.7182395 1.7404531 1.7584521 1.8190341 1.8335117 1.8732628 1.8736623 1.9371093 1.9649386 1.9934461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3482.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1607.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 568.637 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.094 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.42857 0.00000 715 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842392 -3.4836783 -3.4795151 -3.4789620 -3.4728100 -3.4726910 -2.0986202 -2.0985899 -2.0981619 -2.0981581 -2.0979933 -2.0979832 -2.0978269 -2.0977881 -2.0965141 -2.0965095 -2.0821454 -2.0816070 -1.3104603 -1.3064867 -0.7762213 -0.7738366 -0.7681503 -0.7653382 -0.7545362 -0.7506375 -0.3203127 -0.3063501 0.0071012 0.0169774 0.0604412 0.0621265 0.0957072 0.1000434 0.1110082 0.1123160 0.2365278 0.2378964 0.2604597 0.2613768 0.2961176 0.3063708 0.3265847 0.3403305 0.3619226 0.3749034 0.4252431 0.4334118 0.4741996 0.4912771 0.7506378 0.7508279 0.8100699 0.8254709 0.9058782 0.9073007 0.9227774 0.9292068 0.9573660 0.9777608 1.0153673 1.0329429 1.0563926 1.0689859 1.1356087 1.1634787 1.1917390 1.2230792 1.2733905 1.2887719 1.3168690 1.3335428 1.3707082 1.4081984 1.4403544 1.5152892 1.5980949 1.6059599 1.6156424 1.6435858 1.6546005 1.6913630 1.7252625 1.7586848 1.7754829 1.8127435 1.8383600 1.8606832 1.8853247 1.9041115 1.9358178 1.9523042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 696.506 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.42857 0.08333 716 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842395 -3.4836785 -3.4795144 -3.4789622 -3.4728097 -3.4726903 -2.0986277 -2.0985909 -2.0981558 -2.0981505 -2.0979868 -2.0979766 -2.0978111 -2.0977954 -2.0965136 -2.0964904 -2.0821453 -2.0816068 -1.3104603 -1.3064868 -0.7762328 -0.7738432 -0.7681351 -0.7653352 -0.7545342 -0.7506372 -0.3202757 -0.3063649 0.0068644 0.0168351 0.0604742 0.0621484 0.0958460 0.1003772 0.1101388 0.1131164 0.2365247 0.2379252 0.2602278 0.2615494 0.2961398 0.3063398 0.3265877 0.3403895 0.3619146 0.3748986 0.4252066 0.4332291 0.4741678 0.4912229 0.7507054 0.7536794 0.8108032 0.8255779 0.9036330 0.9055491 0.9209997 0.9283940 0.9597891 0.9778373 1.0136010 1.0330900 1.0453872 1.0764032 1.1387433 1.1606613 1.1950436 1.2237050 1.2757648 1.2862994 1.3155908 1.3417976 1.3726752 1.4084930 1.4425483 1.5135521 1.5965340 1.6054069 1.6161696 1.6412425 1.6520342 1.6878651 1.7278793 1.7519499 1.7786569 1.8127729 1.8314715 1.8606359 1.8864840 1.8993595 1.9285857 1.9566405 1.9974398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 559.316 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.42857 0.16667 717 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842396 -3.4836786 -3.4795144 -3.4789622 -3.4728096 -3.4726907 -2.0986286 -2.0985938 -2.0981542 -2.0981511 -2.0979894 -2.0979694 -2.0978168 -2.0977933 -2.0965055 -2.0964943 -2.0821450 -2.0816070 -1.3104603 -1.3064865 -0.7762656 -0.7738588 -0.7680980 -0.7653275 -0.7545258 -0.7506416 -0.3201749 -0.3064053 0.0062268 0.0164477 0.0605622 0.0622051 0.0962461 0.1012813 0.1088223 0.1142241 0.2365138 0.2380030 0.2597565 0.2618507 0.2962004 0.3062470 0.3265909 0.3405558 0.3618815 0.3748926 0.4250946 0.4327301 0.4740770 0.4910754 0.7535903 0.7591990 0.8128797 0.8258102 0.8956752 0.9022551 0.9154125 0.9281575 0.9652231 0.9770640 1.0092559 1.0295473 1.0336716 1.0849593 1.1439283 1.1542776 1.2032839 1.2247969 1.2772254 1.2875565 1.3160101 1.3599626 1.3776275 1.4096692 1.4484207 1.5083151 1.5918747 1.6018525 1.6170727 1.6330009 1.6521241 1.6785622 1.7324633 1.7392727 1.7804895 1.8008516 1.8238610 1.8599040 1.8799189 1.9014999 1.9182798 1.9596532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1628.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 594.099 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.187 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.32143 0.42857 0.25000 718 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842398 -3.4836794 -3.4795146 -3.4789632 -3.4728102 -3.4726909 -2.0986331 -2.0985960 -2.0981692 -2.0981619 -2.0979986 -2.0979786 -2.0978322 -2.0978086 -2.0965093 -2.0964978 -2.0821449 -2.0816075 -1.3104604 -1.3064867 -0.7763110 -0.7738831 -0.7680469 -0.7653197 -0.7545162 -0.7506477 -0.3200354 -0.3064623 0.0053743 0.0159227 0.0606790 0.0622764 0.0968504 0.1024913 0.1075164 0.1151962 0.2364983 0.2381089 0.2592353 0.2621308 0.2962793 0.3061197 0.3265969 0.3407762 0.3618362 0.3748748 0.4249408 0.4320485 0.4739575 0.4908667 0.7590264 0.7665079 0.8159217 0.8259189 0.8847066 0.8966100 0.9081801 0.9291980 0.9706845 0.9742918 1.0041191 1.0177207 1.0337664 1.0926287 1.1420903 1.1519760 1.2094326 1.2263790 1.2763228 1.2995246 1.3181525 1.3819653 1.3852047 1.4124925 1.4558732 1.4996871 1.5834778 1.5917129 1.6173049 1.6285267 1.6510514 1.6742009 1.7234548 1.7294281 1.7789645 1.7871643 1.8064539 1.8613060 1.8768027 1.9011412 1.9216024 1.9568640 1.9980161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1763.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 895.863 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.187 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.32143 0.42857 0.33333 719 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842398 -3.4836800 -3.4795142 -3.4789628 -3.4728108 -3.4726900 -2.0986341 -2.0985958 -2.0981670 -2.0981504 -2.0979938 -2.0979830 -2.0978283 -2.0978147 -2.0965089 -2.0964861 -2.0821445 -2.0816079 -1.3104604 -1.3064861 -0.7763559 -0.7739037 -0.7679941 -0.7653100 -0.7545058 -0.7506517 -0.3198942 -0.3065211 0.0045436 0.0154033 0.0607933 0.0623432 0.0975553 0.1036372 0.1063872 0.1159471 0.2364862 0.2382180 0.2587678 0.2623538 0.2963632 0.3059946 0.3266101 0.3409966 0.3617948 0.3748647 0.4247897 0.4313711 0.4738442 0.4906578 0.7662127 0.7740856 0.8192682 0.8256860 0.8741157 0.8871152 0.9032773 0.9306217 0.9673588 0.9776010 0.9989490 1.0115448 1.0338187 1.1001498 1.1340748 1.1539458 1.2106647 1.2257123 1.2804514 1.3138025 1.3237633 1.3849995 1.4105840 1.4196348 1.4613250 1.4894816 1.5727882 1.5745047 1.6170613 1.6283579 1.6498149 1.6792811 1.7114375 1.7143302 1.7600929 1.7771066 1.8069656 1.8575493 1.8743291 1.8986138 1.9351838 1.9504148 1.9902544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3516.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1592.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 562.606 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.698 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.42857 0.41667 720 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842396 -3.4836802 -3.4795143 -3.4789623 -3.4728107 -3.4726901 -2.0986335 -2.0985891 -2.0981652 -2.0981523 -2.0979923 -2.0979847 -2.0978244 -2.0978145 -2.0965127 -2.0964866 -2.0821443 -2.0816081 -1.3104607 -1.3064861 -0.7763875 -0.7739174 -0.7679576 -0.7653036 -0.7544978 -0.7506564 -0.3197897 -0.3065648 0.0039482 0.0150265 0.0608755 0.0623878 0.0981729 0.1042660 0.1057367 0.1164201 0.2364774 0.2382994 0.2584414 0.2624980 0.2964263 0.3058995 0.3266193 0.3411562 0.3617615 0.3748592 0.4246790 0.4308786 0.4737672 0.4905075 0.7735830 0.7793256 0.8220658 0.8250983 0.8672489 0.8766815 0.9009182 0.9317525 0.9626393 0.9816060 0.9947293 1.0093367 1.0337616 1.1076028 1.1259295 1.1552131 1.2109292 1.2224770 1.2851526 1.3177936 1.3415622 1.3834347 1.4164233 1.4455111 1.4612259 1.4827333 1.5515459 1.5655238 1.6182530 1.6264247 1.6571017 1.6866970 1.6947770 1.7059604 1.7454119 1.7581927 1.8236201 1.8543321 1.8708108 1.8900994 1.9356010 1.9564228 1.9913601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 733.100 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.189 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.32143 0.42857 0.50000 721 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842394 -3.4836803 -3.4795145 -3.4789621 -3.4728100 -3.4726906 -2.0986352 -2.0985887 -2.0981662 -2.0981562 -2.0979920 -2.0979723 -2.0978225 -2.0978201 -2.0965202 -2.0964725 -2.0821442 -2.0816084 -1.3104611 -1.3064858 -0.7763991 -0.7739228 -0.7679461 -0.7653008 -0.7544944 -0.7506583 -0.3197510 -0.3065811 0.0037325 0.0148894 0.0609061 0.0624034 0.0984333 0.1043087 0.1056621 0.1165820 0.2364736 0.2383294 0.2583245 0.2625468 0.2964498 0.3058642 0.3266223 0.3412162 0.3617489 0.3748606 0.4246379 0.4306990 0.4737362 0.4904555 0.7778100 0.7802000 0.8239341 0.8240261 0.8658015 0.8712472 0.9001964 0.9321858 0.9608417 0.9831786 0.9930587 1.0088083 1.0337141 1.1127152 1.1205814 1.1556006 1.2112820 1.2206068 1.2869509 1.3183278 1.3530376 1.3802872 1.4165475 1.4551294 1.4687167 1.4774936 1.5386134 1.5627394 1.6199667 1.6241422 1.6675016 1.6787017 1.6951420 1.7015258 1.7395581 1.7508320 1.8319379 1.8532330 1.8747864 1.8781996 1.9339687 1.9600057 1.9953980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1557.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 567.212 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.364 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.32143 0.46429 0.00000 722 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841465 -3.4838648 -3.4793323 -3.4790553 -3.4727799 -3.4727198 -2.0986035 -2.0985811 -2.0981626 -2.0981484 -2.0979977 -2.0979929 -2.0978055 -2.0977900 -2.0965087 -2.0965008 -2.0819457 -2.0816749 -1.3096181 -1.3076198 -0.7757110 -0.7744924 -0.7676000 -0.7661583 -0.7536250 -0.7516526 -0.3157137 -0.3086391 0.0086778 0.0136622 0.0613865 0.0622567 0.0984914 0.0992556 0.1083053 0.1104045 0.2373805 0.2383726 0.2643024 0.2643375 0.2970535 0.3017726 0.3285674 0.3355268 0.3653129 0.3727387 0.4227054 0.4263583 0.4778505 0.4863327 0.7511890 0.7512855 0.8151169 0.8230171 0.9066728 0.9117520 0.9165036 0.9237017 0.9678965 0.9805387 1.0237568 1.0379120 1.0491679 1.0627643 1.1411981 1.1545825 1.2003583 1.2155579 1.2821732 1.2930784 1.3368744 1.3552448 1.3702803 1.3820953 1.4634407 1.5103284 1.5716780 1.5857450 1.6132295 1.6261740 1.6644274 1.6855323 1.7467657 1.7628916 1.7866922 1.8189088 1.8424286 1.8480898 1.8908436 1.8985171 1.9567006 1.9602485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3904.885 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1607.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 566.512 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.32143 0.46429 0.08333 723 MATRIX SIZE 936 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841465 -3.4838642 -3.4793329 -3.4790549 -3.4727794 -3.4727196 -2.0985999 -2.0985819 -2.0981555 -2.0981528 -2.0979853 -2.0979824 -2.0978049 -2.0977932 -2.0965049 -2.0964881 -2.0819457 -2.0816748 -1.3096180 -1.3076195 -0.7757209 -0.7744990 -0.7675888 -0.7661530 -0.7536219 -0.7516523 -0.3156874 -0.3086399 0.0084493 0.0134860 0.0614299 0.0622926 0.0986081 0.0995348 0.1080340 0.1106764 0.2373774 0.2383800 0.2640530 0.2645744 0.2970693 0.3017453 0.3285857 0.3355783 0.3652980 0.3727307 0.4226331 0.4262067 0.4778129 0.4862826 0.7519155 0.7534409 0.8155237 0.8230699 0.9057285 0.9098825 0.9153376 0.9221666 0.9698107 0.9815128 1.0195684 1.0357756 1.0442978 1.0684961 1.1422810 1.1527286 1.2029481 1.2167857 1.2852377 1.2933570 1.3339628 1.3618421 1.3685166 1.3870522 1.4650659 1.5097161 1.5714219 1.5853138 1.6116199 1.6252616 1.6618472 1.6811503 1.7471201 1.7574659 1.7875961 1.8149371 1.8364996 1.8525952 1.8907090 1.8954244 1.9517528 1.9589443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 2.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1547.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 950.755 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.32143 0.46429 0.16667 724 MATRIX SIZE 936 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841468 -3.4838645 -3.4793327 -3.4790552 -3.4727795 -3.4727195 -2.0985985 -2.0985836 -2.0981571 -2.0981525 -2.0979875 -2.0979745 -2.0978057 -2.0977993 -2.0964956 -2.0964859 -2.0819456 -2.0816748 -1.3096179 -1.3076195 -0.7757475 -0.7745190 -0.7675595 -0.7661386 -0.7536175 -0.7516540 -0.3156156 -0.3086426 0.0078312 0.0130071 0.0615446 0.0623874 0.0989654 0.1002555 0.1074656 0.1112438 0.2373691 0.2384023 0.2637795 0.2648029 0.2971022 0.3016650 0.3286302 0.3357190 0.3652585 0.3727062 0.4224410 0.4257909 0.4777065 0.4861394 0.7553800 0.7582571 0.8166538 0.8231741 0.8994468 0.9057461 0.9118415 0.9218375 0.9742351 0.9833851 1.0106400 1.0233840 1.0452497 1.0755237 1.1432911 1.1490721 1.2087813 1.2190055 1.2927184 1.2968299 1.3317669 1.3637171 1.3784645 1.3971661 1.4695269 1.5080083 1.5701155 1.5842588 1.6052293 1.6212437 1.6587040 1.6726888 1.7398385 1.7452579 1.7917240 1.8036996 1.8249050 1.8547858 1.8834964 1.9012458 1.9423010 1.9586021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1552.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 553.506 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.955 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.46429 0.25000 725 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841471 -3.4838653 -3.4793332 -3.4790556 -3.4727799 -3.4727202 -2.0986058 -2.0985911 -2.0981642 -2.0981615 -2.0980065 -2.0979830 -2.0978227 -2.0978097 -2.0964987 -2.0964948 -2.0819458 -2.0816753 -1.3096181 -1.3076195 -0.7757866 -0.7745461 -0.7675218 -0.7661215 -0.7536120 -0.7516569 -0.3155173 -0.3086475 0.0070035 0.0123614 0.0616952 0.0625075 0.0995195 0.1011690 0.1068559 0.1118441 0.2373568 0.2384312 0.2635141 0.2650005 0.2971498 0.3015504 0.3286932 0.3359060 0.3651969 0.3726758 0.4221760 0.4252229 0.4775660 0.4859429 0.7611875 0.7650209 0.8182638 0.8231904 0.8884446 0.8963773 0.9111732 0.9243227 0.9786558 0.9838167 1.0011193 1.0113373 1.0470893 1.0809954 1.1399953 1.1480149 1.2129406 1.2209548 1.2979502 1.3105384 1.3331980 1.3621933 1.3969942 1.4087783 1.4753560 1.5056037 1.5653488 1.5820842 1.5941570 1.6146084 1.6576125 1.6693128 1.7238054 1.7293319 1.7810507 1.7951414 1.8131763 1.8609057 1.8795913 1.9023610 1.9425384 1.9563805 1.9961681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 784.880 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.312 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.32143 0.46429 0.33333 726 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841470 -3.4838658 -3.4793331 -3.4790553 -3.4727802 -3.4727194 -2.0986080 -2.0985894 -2.0981660 -2.0981620 -2.0979912 -2.0979815 -2.0978245 -2.0978086 -2.0965019 -2.0964899 -2.0819454 -2.0816755 -1.3096181 -1.3076193 -0.7758241 -0.7745705 -0.7674802 -0.7661029 -0.7536052 -0.7516589 -0.3154173 -0.3086533 0.0061955 0.0117266 0.0618410 0.0626202 0.1001669 0.1019659 0.1063521 0.1123532 0.2373483 0.2384623 0.2632886 0.2651558 0.2972028 0.3014362 0.3287613 0.3360944 0.3651397 0.3726514 0.4219135 0.4246572 0.4774309 0.4857520 0.7684115 0.7724228 0.8199692 0.8230141 0.8771255 0.8845179 0.9125818 0.9276707 0.9766939 0.9853553 0.9932904 1.0049364 1.0483381 1.0852247 1.1351283 1.1479534 1.2141112 1.2215523 1.3037647 1.3264117 1.3382550 1.3618498 1.4190114 1.4192877 1.4799050 1.5030525 1.5540674 1.5717896 1.5909708 1.6080526 1.6587707 1.6726767 1.7088690 1.7106580 1.7606938 1.7712163 1.8266709 1.8658700 1.8764025 1.8986099 1.9478401 1.9506360 1.9920257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1592.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 562.606 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.698 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.32143 0.46429 0.41667 727 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4841471 -3.4838660 -3.4793333 -3.4790558 -3.4727804 -3.4727192 -2.0986159 -2.0985940 -2.0981769 -2.0981637 -2.0979955 -2.0979914 -2.0978203 -2.0978143 -2.0965073 -2.0964939 -2.0819453 -2.0816758 -1.3096185 -1.3076192 -0.7758512 -0.7745902 -0.7674521 -0.7660892 -0.7536008 -0.7516613 -0.3153436 -0.3086579 0.0056152 0.0112677 0.0619434 0.0626968 0.1007487 0.1023865 0.1060635 0.1126906 0.2373424 0.2384855 0.2631355 0.2652567 0.2972434 0.3013493 0.3288131 0.3362297 0.3650965 0.3726252 0.4217215 0.4242390 0.4773344 0.4856134 0.7753343 0.7781548 0.8212935 0.8226721 0.8688256 0.8741872 0.9143170 0.9305696 0.9708866 0.9872060 0.9882014 1.0035362 1.0490088 1.0881253 1.1314070 1.1476453 1.2145935 1.2204995 1.3080730 1.3338843 1.3498173 1.3621249 1.4260155 1.4414965 1.4821919 1.4989956 1.5394287 1.5601121 1.5930942 1.6046017 1.6645253 1.6783939 1.6926499 1.6971540 1.7459766 1.7519051 1.8406140 1.8655579 1.8769120 1.8939156 1.9395552 1.9518329 1.9960945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 692.254 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.312 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.46429 0.50000 728 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841476 -3.4838657 -3.4793331 -3.4790558 -3.4727791 -3.4727199 -2.0986035 -2.0985933 -2.0981772 -2.0981771 -2.0979851 -2.0979844 -2.0978165 -2.0978148 -2.0965008 -2.0964843 -2.0819452 -2.0816754 -1.3096183 -1.3076192 -0.7758600 -0.7745980 -0.7674411 -0.7660809 -0.7535993 -0.7516617 -0.3153165 -0.3086596 0.0054050 0.0111009 0.0619818 0.0627232 0.1010085 0.1024681 0.1059871 0.1128094 0.2373410 0.2384943 0.2630838 0.2652915 0.2972542 0.3013183 0.3288325 0.3362818 0.3650842 0.3726221 0.4216517 0.4240895 0.4772981 0.4855666 0.7790755 0.7796306 0.8219904 0.8222909 0.8660852 0.8696205 0.9151187 0.9317670 0.9683879 0.9848323 0.9892957 1.0034459 1.0492212 1.0892158 1.1300032 1.1474648 1.2149358 1.2196870 1.3095832 1.3352769 1.3567413 1.3621086 1.4280358 1.4527944 1.4890894 1.4891753 1.5325076 1.5554995 1.5943065 1.6037612 1.6732192 1.6783829 1.6859525 1.6887244 1.7411401 1.7445482 1.8462245 1.8642268 1.8848544 1.8849508 1.9358397 1.9514709 1.9993466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 932 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4497.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1619.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 691.930 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.127 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.32143 0.50000 0.00000 729 MATRIX SIZE 932 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4840206 -3.4840206 -3.4791786 -3.4791786 -3.4727495 -3.4727495 -2.0985816 -2.0985816 -2.0981427 -2.0981427 -2.0979860 -2.0979860 -2.0977922 -2.0977922 -2.0965024 -2.0965024 -2.0817879 -2.0817879 -1.3086681 -1.3086681 -0.7751218 -0.7751218 -0.7669275 -0.7669275 -0.7526557 -0.7526557 -0.3117823 -0.3117823 0.0108796 0.0108796 0.0619917 0.0619917 0.0992430 0.0992430 0.1085486 0.1085486 0.2380598 0.2380598 0.2656696 0.2656696 0.2986689 0.2986689 0.3315499 0.3315499 0.3692861 0.3692861 0.4228594 0.4228594 0.4818817 0.4818817 0.7514247 0.7514247 0.8195354 0.8195354 0.9101994 0.9101994 0.9178643 0.9178643 0.9763535 0.9763535 1.0337231 1.0337231 1.0532345 1.0532345 1.1473388 1.1473388 1.2079649 1.2079649 1.2898379 1.2898379 1.3572913 1.3572913 1.3679477 1.3679477 1.4930304 1.4930304 1.5658388 1.5658388 1.6171634 1.6171634 1.6751611 1.6751611 1.7603813 1.7603813 1.8069433 1.8069433 1.8426885 1.8426885 1.8953468 1.8953468 1.9690222 1.9690222 1.9946795 1.9946795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 932 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4497.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1587.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 687.522 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.127 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.32143 0.50000 0.08333 730 MATRIX SIZE 932 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840211 -3.4840211 -3.4791787 -3.4791787 -3.4727491 -3.4727491 -2.0985815 -2.0985815 -2.0981493 -2.0981493 -2.0979842 -2.0979842 -2.0977952 -2.0977952 -2.0964823 -2.0964823 -2.0817877 -2.0817877 -1.3086679 -1.3086679 -0.7751300 -0.7751300 -0.7669190 -0.7669190 -0.7526548 -0.7526548 -0.3117690 -0.3117690 0.0106714 0.0106714 0.0620359 0.0620359 0.0994079 0.0994079 0.1085790 0.1085790 0.2380592 0.2380592 0.2656711 0.2656711 0.2986568 0.2986568 0.3315851 0.3315851 0.3692719 0.3692719 0.4227481 0.4227481 0.4818347 0.4818347 0.7528515 0.7528515 0.8196889 0.8196889 0.9097367 0.9097367 0.9157510 0.9157510 0.9778827 0.9778827 1.0279067 1.0279067 1.0561843 1.0561843 1.1468645 1.1468645 1.2098443 1.2098443 1.2921655 1.2921655 1.3520466 1.3520466 1.3761625 1.3761625 1.4939650 1.4939650 1.5648556 1.5648556 1.6163166 1.6163166 1.6717609 1.6717609 1.7574771 1.7574771 1.8038109 1.8038109 1.8433217 1.8433217 1.8942874 1.8942874 1.9634305 1.9634305 1.9985103 1.9985103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3438.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1719.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 705.379 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.364 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.32143 0.50000 0.16667 731 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840216 -3.4840216 -3.4791794 -3.4791794 -3.4727495 -3.4727495 -2.0985865 -2.0985865 -2.0981655 -2.0981655 -2.0979895 -2.0979895 -2.0978053 -2.0978053 -2.0964910 -2.0964910 -2.0817880 -2.0817880 -1.3086683 -1.3086683 -0.7751540 -0.7751540 -0.7668989 -0.7668989 -0.7526554 -0.7526554 -0.3117331 -0.3117331 0.0101094 0.0101094 0.0621533 0.0621533 0.0998522 0.0998522 0.1086676 0.1086676 0.2380570 0.2380570 0.2656670 0.2656670 0.2986275 0.2986275 0.3316796 0.3316796 0.3692327 0.3692327 0.4224437 0.4224437 0.4817076 0.4817076 0.7569617 0.7569617 0.8201035 0.8201035 0.9037754 0.9037754 0.9150473 0.9150473 0.9814444 0.9814444 1.0161947 1.0161947 1.0605229 1.0605229 1.1454639 1.1454639 1.2136746 1.2136746 1.2996298 1.2996298 1.3466277 1.3466277 1.3899886 1.3899886 1.4967029 1.4967029 1.5618665 1.5618665 1.6121942 1.6121942 1.6659648 1.6659648 1.7451303 1.7451303 1.8003733 1.8003733 1.8381423 1.8381423 1.8955265 1.8955265 1.9560689 1.9560689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 767.883 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.831 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.32143 0.50000 0.25000 732 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840219 -3.4840219 -3.4791802 -3.4791802 -3.4727500 -3.4727500 -2.0986029 -2.0986029 -2.0981751 -2.0981751 -2.0979953 -2.0979953 -2.0978158 -2.0978158 -2.0965059 -2.0965059 -2.0817884 -2.0817884 -1.3086684 -1.3086684 -0.7751870 -0.7751870 -0.7668723 -0.7668723 -0.7526545 -0.7526545 -0.3116843 -0.3116843 0.0093556 0.0093556 0.0623059 0.0623059 0.1004415 0.1004415 0.1088014 0.1088014 0.2380538 0.2380538 0.2656611 0.2656611 0.2985917 0.2985917 0.3318080 0.3318080 0.3691786 0.3691786 0.4220267 0.4220267 0.4815378 0.4815378 0.7632157 0.7632157 0.8206479 0.8206479 0.8926831 0.8926831 0.9175848 0.9175848 0.9849691 0.9849691 1.0040145 1.0040145 1.0637803 1.0637803 1.1434328 1.1434328 1.2165312 1.2165312 1.3116160 1.3116160 1.3443442 1.3443442 1.4052525 1.4052525 1.5009572 1.5009572 1.5559679 1.5559679 1.6037961 1.6037961 1.6640637 1.6640637 1.7267640 1.7267640 1.7863526 1.7863526 1.8394002 1.8394002 1.8954831 1.8954831 1.9536373 1.9536373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 705.398 Mflops Seclr4(Backtransform (CPU)) : 0.090 226.771 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.50000 0.33333 733 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840221 -3.4840221 -3.4791795 -3.4791795 -3.4727492 -3.4727492 -2.0986030 -2.0986030 -2.0981660 -2.0981660 -2.0979924 -2.0979924 -2.0978135 -2.0978135 -2.0964915 -2.0964915 -2.0817883 -2.0817883 -1.3086680 -1.3086680 -0.7752169 -0.7752169 -0.7668417 -0.7668417 -0.7526512 -0.7526512 -0.3116351 -0.3116351 0.0086172 0.0086172 0.0624506 0.0624506 0.1010075 0.1010075 0.1089559 0.1089559 0.2380544 0.2380544 0.2656575 0.2656575 0.2985615 0.2985615 0.3319445 0.3319445 0.3691310 0.3691310 0.4216151 0.4216151 0.4813779 0.4813779 0.7705009 0.7705009 0.8211410 0.8211410 0.8808093 0.8808093 0.9211484 0.9211484 0.9847413 0.9847413 0.9964221 0.9964221 1.0659946 1.0659946 1.1412576 1.1412576 1.2176050 1.2176050 1.3232364 1.3232364 1.3464424 1.3464424 1.4207851 1.4207851 1.5059450 1.5059450 1.5449799 1.5449799 1.5961020 1.5961020 1.6665687 1.6665687 1.7086485 1.7086485 1.7644195 1.7644195 1.8491142 1.8491142 1.8918593 1.8918593 1.9513679 1.9513679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1557.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 709.901 Mflops Seclr4(Backtransform (CPU)) : 0.090 227.735 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.50000 0.41667 734 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4840224 -3.4840224 -3.4791795 -3.4791795 -3.4727497 -3.4727497 -2.0986006 -2.0986006 -2.0981693 -2.0981693 -2.0979929 -2.0979929 -2.0978210 -2.0978210 -2.0965042 -2.0965042 -2.0817881 -2.0817881 -1.3086680 -1.3086680 -0.7752397 -0.7752397 -0.7668206 -0.7668206 -0.7526506 -0.7526506 -0.3115990 -0.3115990 0.0080853 0.0080853 0.0625508 0.0625508 0.1014043 0.1014043 0.1090815 0.1090815 0.2380547 0.2380547 0.2656541 0.2656541 0.2985341 0.2985341 0.3320409 0.3320409 0.3690906 0.3690906 0.4213108 0.4213108 0.4812579 0.4812579 0.7768323 0.7768323 0.8214344 0.8214344 0.8713475 0.8713475 0.9244569 0.9244569 0.9793522 0.9793522 0.9959730 0.9959730 1.0673085 1.0673085 1.1395366 1.1395366 1.2177015 1.2177015 1.3287571 1.3287571 1.3525669 1.3525669 1.4348314 1.4348314 1.5103700 1.5103700 1.5303551 1.5303551 1.5931043 1.5931043 1.6718849 1.6718849 1.6930812 1.6930812 1.7474748 1.7474748 1.8571741 1.8571741 1.8897334 1.8897334 1.9457963 1.9457963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 688.125 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.32143 0.50000 0.50000 735 MATRIX SIZE 944 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4840224 -3.4840224 -3.4791796 -3.4791796 -3.4727500 -3.4727500 -2.0986009 -2.0986009 -2.0981697 -2.0981697 -2.0979940 -2.0979940 -2.0978209 -2.0978209 -2.0965015 -2.0965015 -2.0817880 -2.0817880 -1.3086682 -1.3086682 -0.7752479 -0.7752479 -0.7668130 -0.7668130 -0.7526499 -0.7526499 -0.3115858 -0.3115858 0.0078925 0.0078925 0.0625862 0.0625862 0.1015455 0.1015455 0.1091311 0.1091311 0.2380552 0.2380552 0.2656523 0.2656523 0.2985237 0.2985237 0.3320783 0.3320783 0.3690759 0.3690759 0.4211995 0.4211995 0.4812148 0.4812148 0.7794626 0.7794626 0.8215149 0.8215149 0.8676351 0.8676351 0.9258865 0.9258865 0.9766435 0.9766435 0.9964258 0.9964258 1.0677492 1.0677492 1.1388876 1.1388876 1.2176360 1.2176360 1.3299535 1.3299535 1.3558784 1.3558784 1.4414575 1.4414575 1.5128041 1.5128041 1.5220839 1.5220839 1.5927382 1.5927382 1.6791212 1.6791212 1.6820431 1.6820431 1.7413864 1.7413864 1.8597259 1.8597259 1.8899895 1.8899895 1.9424559 1.9424559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1607.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 837.992 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.236 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.35714 0.35714 0.00000 736 MATRIX SIZE 942 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4843646 -3.4834728 -3.4797163 -3.4788365 -3.4728464 -3.4726544 -2.0986417 -2.0985952 -2.0981636 -2.0981504 -2.0979791 -2.0979618 -2.0978531 -2.0977843 -2.0965003 -2.0964921 -2.0823834 -2.0815272 -1.3114534 -1.3051303 -0.7769247 -0.7731613 -0.7686805 -0.7641952 -0.7556682 -0.7494258 -0.3257983 -0.3038035 0.0051025 0.0207314 0.0597934 0.0621329 0.0909950 0.1010925 0.1150380 0.1162157 0.2358587 0.2360722 0.2552519 0.2587437 0.2946287 0.3175037 0.3191491 0.3459237 0.3590606 0.3764691 0.4279096 0.4458143 0.4650926 0.4958063 0.7493404 0.7495349 0.8050425 0.8290864 0.9031701 0.9100985 0.9334888 0.9431118 0.9453263 0.9588871 1.0128637 1.0339620 1.0606415 1.0632322 1.1299658 1.1851753 1.1999064 1.2512892 1.2524493 1.2578341 1.2892803 1.2904131 1.3712865 1.4344655 1.4357899 1.5471480 1.6111940 1.6269002 1.6311837 1.6343572 1.6377813 1.6981016 1.7417994 1.7441022 1.7889587 1.7892379 1.8003690 1.8808436 1.8869412 1.8917178 1.9146139 1.9590033 1.9772383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1582.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 567.555 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.955 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.35714 0.35714 0.08333 737 MATRIX SIZE 943 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843648 -3.4834725 -3.4797154 -3.4788367 -3.4728455 -3.4726564 -2.0986432 -2.0985970 -2.0981568 -2.0981347 -2.0979887 -2.0979683 -2.0978407 -2.0977897 -2.0965192 -2.0964886 -2.0823833 -2.0815274 -1.3114533 -1.3051304 -0.7769387 -0.7731679 -0.7686634 -0.7641975 -0.7556632 -0.7494258 -0.3257519 -0.3038339 0.0048743 0.0206470 0.0597962 0.0621312 0.0911507 0.1014860 0.1136185 0.1174782 0.2358534 0.2361434 0.2550675 0.2588039 0.2946500 0.3174989 0.3191028 0.3459862 0.3590609 0.3764682 0.4278951 0.4455837 0.4650916 0.4957625 0.7486111 0.7532376 0.8061963 0.8294905 0.8992654 0.9077416 0.9329806 0.9384525 0.9503334 0.9587527 1.0121887 1.0318210 1.0543872 1.0664435 1.1365642 1.1887489 1.1988744 1.2394841 1.2545079 1.2575278 1.2899322 1.3039037 1.3742480 1.4346892 1.4368324 1.5431011 1.6040472 1.6153332 1.6325572 1.6373011 1.6545373 1.6938534 1.7341121 1.7427341 1.7807344 1.7996818 1.8042652 1.8780720 1.8790370 1.8916599 1.9069941 1.9658338 1.9747647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 709.891 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.312 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.35714 0.35714 0.16667 738 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843647 -3.4834726 -3.4797149 -3.4788374 -3.4728454 -3.4726561 -2.0986477 -2.0985958 -2.0981633 -2.0981358 -2.0979972 -2.0979538 -2.0978334 -2.0977897 -2.0965092 -2.0964942 -2.0823829 -2.0815275 -1.3114531 -1.3051307 -0.7769779 -0.7731837 -0.7686155 -0.7642015 -0.7556487 -0.7494304 -0.3256232 -0.3039181 0.0042587 0.0204171 0.0598007 0.0621315 0.0915929 0.1025548 0.1116819 0.1189615 0.2358460 0.2363416 0.2545645 0.2589511 0.2947075 0.3175067 0.3189740 0.3461540 0.3590622 0.3764667 0.4278595 0.4449570 0.4651009 0.4956299 0.7508177 0.7595760 0.8095124 0.8306332 0.8897999 0.9014599 0.9297111 0.9315751 0.9576342 0.9584059 1.0103413 1.0274466 1.0431784 1.0739970 1.1476171 1.1956847 1.1973532 1.2264263 1.2563820 1.2569588 1.2887600 1.3328491 1.3823734 1.4314589 1.4431931 1.5293982 1.5983224 1.5998784 1.6268378 1.6507949 1.6730994 1.6855493 1.7197529 1.7454846 1.7600881 1.8091282 1.8117104 1.8633208 1.8798741 1.8846349 1.8925221 1.9753574 1.9800410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 560.065 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.531 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.35714 0.35714 0.25000 739 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843639 -3.4834726 -3.4797152 -3.4788376 -3.4728457 -3.4726555 -2.0986480 -2.0985953 -2.0981621 -2.0981437 -2.0979738 -2.0979556 -2.0978371 -2.0978051 -2.0965124 -2.0964913 -2.0823823 -2.0815281 -1.3114532 -1.3051301 -0.7770320 -0.7732011 -0.7685508 -0.7642056 -0.7556288 -0.7494379 -0.3254454 -0.3040353 0.0034371 0.0201029 0.0598079 0.0621329 0.0922552 0.1040041 0.1097773 0.1201891 0.2358329 0.2366201 0.2538800 0.2591317 0.2947893 0.3175205 0.3188019 0.3463863 0.3590621 0.3764620 0.4278041 0.4441127 0.4651148 0.4954413 0.7558033 0.7675302 0.8145605 0.8322518 0.8784471 0.8929814 0.9161623 0.9295824 0.9579574 0.9652236 1.0078985 1.0231271 1.0343644 1.0831545 1.1554969 1.1904234 1.1998517 1.2208526 1.2568037 1.2685417 1.2873343 1.3657719 1.3944341 1.4266551 1.4516829 1.5070304 1.5834661 1.6038949 1.6131524 1.6552887 1.6855497 1.6861467 1.7128379 1.7350468 1.7519626 1.8052203 1.8079245 1.8489096 1.8633120 1.8811192 1.9066503 1.9839960 1.9850219 1.9905294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 582.866 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.646 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.35714 0.35714 0.33333 740 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843638 -3.4834740 -3.4797149 -3.4788367 -3.4728463 -3.4726548 -2.0986483 -2.0985911 -2.0981596 -2.0981281 -2.0979695 -2.0979584 -2.0978303 -2.0978012 -2.0965073 -2.0964754 -2.0823821 -2.0815281 -1.3114533 -1.3051298 -0.7770850 -0.7732167 -0.7684835 -0.7642128 -0.7556078 -0.7494448 -0.3252652 -0.3041551 0.0026362 0.0197872 0.0598160 0.0621336 0.0930068 0.1054398 0.1081013 0.1210998 0.2358208 0.2369115 0.2531890 0.2593015 0.2948688 0.3175382 0.3186285 0.3466108 0.3590631 0.3764708 0.4277511 0.4432829 0.4651384 0.4952408 0.7628322 0.7753040 0.8204739 0.8339458 0.8687199 0.8840884 0.8996156 0.9274940 0.9575231 0.9719083 1.0056504 1.0198014 1.0288339 1.0921006 1.1604533 1.1840021 1.1952221 1.2180825 1.2573404 1.2860022 1.2942434 1.3921653 1.4074943 1.4282792 1.4600661 1.4812718 1.5715584 1.5873631 1.6138169 1.6518465 1.6884241 1.6946728 1.7146893 1.7165200 1.7644014 1.7928107 1.7955653 1.8222161 1.8632659 1.8753673 1.9302133 1.9618237 1.9905995 1.9979366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 567.230 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.068 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.35714 0.35714 0.41667 741 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843640 -3.4834746 -3.4797150 -3.4788375 -3.4728463 -3.4726560 -2.0986534 -2.0985979 -2.0981637 -2.0981372 -2.0979798 -2.0979730 -2.0978279 -2.0978118 -2.0965307 -2.0964683 -2.0823821 -2.0815287 -1.3114542 -1.3051295 -0.7771229 -0.7732314 -0.7684407 -0.7642169 -0.7555949 -0.7494519 -0.3251319 -0.3042442 0.0020610 0.0195562 0.0598224 0.0621318 0.0936361 0.1064826 0.1069022 0.1216562 0.2358087 0.2371333 0.2526730 0.2594185 0.2949232 0.3175424 0.3185082 0.3467719 0.3590575 0.3764660 0.4277079 0.4426809 0.4651430 0.4950914 0.7704126 0.7800118 0.8257019 0.8352256 0.8644330 0.8766980 0.8836427 0.9258777 0.9572159 0.9766259 1.0041317 1.0177418 1.0256986 1.0989468 1.1633659 1.1783806 1.1914981 1.2149725 1.2581456 1.2849953 1.3245506 1.3915045 1.4150620 1.4516945 1.4642467 1.4662121 1.5534659 1.5636222 1.6252430 1.6483615 1.6884358 1.6892595 1.7161026 1.7209548 1.7793963 1.7800013 1.7848312 1.8008404 1.8660248 1.8660315 1.9312419 1.9678942 1.9876584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 950 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 950 128 allocate hpanel 0.9 MB dimensions 950 128 allocate spanelus 0.9 MB dimensions 950 128 allocate slen 0.9 MB dimensions 950 128 allocate x2 0.9 MB dimensions 950 128 allocate legendre 12.1 MB dimensions 950 13 128 allocate al,bl (row) 0.3 MB dimensions 950 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 950 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1617.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 565.924 Mflops Seclr4(Backtransform (CPU)) : 0.030 699.437 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.35714 0.35714 0.50000 742 MATRIX SIZE 950 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4843641 -3.4834746 -3.4797151 -3.4788377 -3.4728469 -3.4726565 -2.0986539 -2.0985985 -2.0981650 -2.0981388 -2.0979995 -2.0979812 -2.0978291 -2.0978168 -2.0965354 -2.0964961 -2.0823821 -2.0815290 -1.3114542 -1.3051299 -0.7771372 -0.7732368 -0.7684248 -0.7642209 -0.7555901 -0.7494546 -0.3250828 -0.3042772 0.0018530 0.0194715 0.0598242 0.0621314 0.0938891 0.1064569 0.1068627 0.1218432 0.2358050 0.2372168 0.2524791 0.2594605 0.2949420 0.3175421 0.3184665 0.3468261 0.3590570 0.3764603 0.4276917 0.4424618 0.4651454 0.4950327 0.7747431 0.7804696 0.8279413 0.8357068 0.8658796 0.8739485 0.8743076 0.9252687 0.9570786 0.9783564 1.0035898 1.0170565 1.0246286 1.1016042 1.1643483 1.1760758 1.1902737 1.2136135 1.2585238 1.2846125 1.3433885 1.3799677 1.4225844 1.4440882 1.4684800 1.4847996 1.5287685 1.5607941 1.6318394 1.6459836 1.6829570 1.6899965 1.7159565 1.7275594 1.7724377 1.7806029 1.7883085 1.7928049 1.8601940 1.8671114 1.9267706 1.9768865 1.9862867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5572.646 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1741.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 960.801 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.573 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.35714 0.39286 0.00000 743 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843717 -3.4836923 -3.4795035 -3.4788354 -3.4728224 -3.4726761 -2.0986323 -2.0985860 -2.0981731 -2.0981655 -2.0979901 -2.0979825 -2.0978303 -2.0977867 -2.0964966 -2.0964897 -2.0821414 -2.0814895 -1.3109996 -1.3061918 -0.7768184 -0.7738663 -0.7683630 -0.7647501 -0.7551028 -0.7502424 -0.3209253 -0.3039520 0.0049545 0.0169077 0.0617308 0.0633726 0.0942764 0.0978551 0.1113851 0.1148443 0.2369868 0.2384863 0.2615867 0.2621006 0.2958316 0.3118993 0.3189427 0.3405673 0.3599421 0.3767853 0.4209829 0.4338196 0.4661356 0.4895301 0.7492397 0.7504407 0.8101615 0.8301904 0.9046745 0.9084315 0.9345816 0.9436383 0.9571092 0.9688217 1.0107009 1.0355450 1.0530367 1.0658515 1.1347017 1.1903733 1.2075055 1.2536718 1.2631325 1.2663766 1.3052501 1.3126496 1.3559749 1.4083351 1.4437929 1.5402822 1.6173585 1.6175786 1.6270830 1.6396507 1.6555619 1.6900926 1.7183729 1.7568511 1.7720973 1.7955723 1.8023783 1.8623347 1.8935816 1.9086445 1.9128642 1.9705183 1.9875660 1.9963903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7032.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1758.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 1308.385 Mflops Seclr4(Backtransform (CPU)) : 0.090 230.698 Mflops TIME HAMILT (CPU) = 1.9, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 0.35714 0.39286 0.08333 744 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843721 -3.4836925 -3.4795033 -3.4788354 -3.4728221 -3.4726775 -2.0986343 -2.0985931 -2.0981765 -2.0981664 -2.0980000 -2.0979881 -2.0978245 -2.0977900 -2.0965168 -2.0964962 -2.0821414 -2.0814897 -1.3109996 -1.3061918 -0.7768315 -0.7738721 -0.7683507 -0.7647523 -0.7550978 -0.7502439 -0.3208834 -0.3039749 0.0047186 0.0168179 0.0617360 0.0633734 0.0944535 0.0982178 0.1106027 0.1154527 0.2369874 0.2385291 0.2612097 0.2624334 0.2958595 0.3118604 0.3189061 0.3406255 0.3599419 0.3767862 0.4209748 0.4336079 0.4661276 0.4894775 0.7493148 0.7532461 0.8110687 0.8304503 0.9005731 0.9073430 0.9344723 0.9402191 0.9601248 0.9681422 1.0101866 1.0342779 1.0476971 1.0699958 1.1387787 1.1878867 1.2102564 1.2490484 1.2581648 1.2725193 1.3055469 1.3215654 1.3591033 1.4079716 1.4457646 1.5371861 1.6075025 1.6223594 1.6271704 1.6357167 1.6624657 1.6895051 1.7179521 1.7442103 1.7758281 1.7960474 1.8060174 1.8624461 1.8854981 1.9018616 1.9103216 1.9724560 1.9821959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5572.646 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1857.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 801.820 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.236 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.35714 0.39286 0.16667 745 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843718 -3.4836925 -3.4795032 -3.4788345 -3.4728216 -3.4726779 -2.0986360 -2.0985922 -2.0981697 -2.0981556 -2.0979918 -2.0979742 -2.0978232 -2.0977997 -2.0965074 -2.0964964 -2.0821411 -2.0814899 -1.3109995 -1.3061915 -0.7768663 -0.7738832 -0.7683119 -0.7647525 -0.7550834 -0.7502461 -0.3207672 -0.3040372 0.0040854 0.0165737 0.0617515 0.0633804 0.0949739 0.0992041 0.1090055 0.1165387 0.2369852 0.2386489 0.2606308 0.2628911 0.2959402 0.3117708 0.3188276 0.3407943 0.3599361 0.3767891 0.4209431 0.4330369 0.4661191 0.4893307 0.7518529 0.7590275 0.8136686 0.8311640 0.8912168 0.9031964 0.9302080 0.9357449 0.9653063 0.9670481 1.0086791 1.0314129 1.0392418 1.0779376 1.1468001 1.1809186 1.2158981 1.2401064 1.2589866 1.2774395 1.3058987 1.3446810 1.3671054 1.4071588 1.4510537 1.5269158 1.6001780 1.6131731 1.6208170 1.6458681 1.6681453 1.6863765 1.7193778 1.7317088 1.7616484 1.7995436 1.8135839 1.8623618 1.8684610 1.8828848 1.9110102 1.9742911 1.9868567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5590.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1644.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 792.966 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.723 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.35714 0.39286 0.25000 746 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843716 -3.4836936 -3.4795031 -3.4788346 -3.4728223 -3.4726774 -2.0986355 -2.0985934 -2.0981712 -2.0981556 -2.0979819 -2.0979763 -2.0978305 -2.0978033 -2.0965095 -2.0964936 -2.0821406 -2.0814903 -1.3109998 -1.3061909 -0.7769143 -0.7739027 -0.7682582 -0.7647531 -0.7550634 -0.7502507 -0.3206064 -0.3041245 0.0032393 0.0162401 0.0617722 0.0633893 0.0957995 0.1005350 0.1071882 0.1175405 0.2369826 0.2388145 0.2600396 0.2633067 0.2960458 0.3116446 0.3187223 0.3410164 0.3599305 0.3767874 0.4208989 0.4322616 0.4661076 0.4891219 0.7569791 0.7664562 0.8175506 0.8321009 0.8798679 0.8968339 0.9178689 0.9353485 0.9629886 0.9731431 1.0064540 1.0282706 1.0332105 1.0873940 1.1537127 1.1715270 1.2153115 1.2349656 1.2650808 1.2873984 1.3059041 1.3738098 1.3776019 1.4074755 1.4579909 1.5090607 1.5907908 1.6075428 1.6115460 1.6533573 1.6711871 1.6844254 1.7121392 1.7256673 1.7548225 1.7947296 1.8110004 1.8492250 1.8547255 1.8717524 1.9239899 1.9755666 1.9840074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1649.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 626.616 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.189 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.0, HORB = 0.0, DIAG = 2.5 K= 0.35714 0.39286 0.33333 747 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843714 -3.4836938 -3.4795030 -3.4788349 -3.4728228 -3.4726768 -2.0986338 -2.0985919 -2.0981783 -2.0981594 -2.0979907 -2.0979739 -2.0978278 -2.0978115 -2.0965110 -2.0964897 -2.0821403 -2.0814907 -1.3109997 -1.3061910 -0.7769602 -0.7739234 -0.7682039 -0.7647563 -0.7550439 -0.7502546 -0.3204433 -0.3042141 0.0024132 0.0159081 0.0617939 0.0633975 0.0968485 0.1018493 0.1053834 0.1183075 0.2369808 0.2389828 0.2595195 0.2636429 0.2961519 0.3115180 0.3186276 0.3412288 0.3599253 0.3767857 0.4208563 0.4314939 0.4660979 0.4889145 0.7640077 0.7738127 0.8219610 0.8329525 0.8696280 0.8891389 0.9040757 0.9351275 0.9601601 0.9791526 1.0041557 1.0258136 1.0298172 1.0972827 1.1584515 1.1617000 1.2097336 1.2308137 1.2718507 1.3027032 1.3106057 1.3823631 1.3990283 1.4202478 1.4640115 1.4870520 1.5805519 1.5853366 1.6178083 1.6536415 1.6727160 1.6922359 1.7031700 1.7088947 1.7699579 1.7818657 1.7973552 1.8281379 1.8499847 1.8691957 1.9383262 1.9596012 1.9858159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1534.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 961.719 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.753 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.35714 0.39286 0.41667 748 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843714 -3.4836939 -3.4795029 -3.4788351 -3.4728225 -3.4726776 -2.0986334 -2.0985906 -2.0981768 -2.0981618 -2.0979936 -2.0979805 -2.0978207 -2.0978122 -2.0965242 -2.0964767 -2.0821402 -2.0814908 -1.3110001 -1.3061907 -0.7769932 -0.7739380 -0.7681668 -0.7647578 -0.7550295 -0.7502570 -0.3203224 -0.3042808 0.0018206 0.0156653 0.0618106 0.0634010 0.0979196 0.1027941 0.1038510 0.1187841 0.2369784 0.2391082 0.2591594 0.2638656 0.2962294 0.3114217 0.3185641 0.3413818 0.3599193 0.3767847 0.4208236 0.4309360 0.4660921 0.4887636 0.7715410 0.7782913 0.8256880 0.8334838 0.8637469 0.8801819 0.8942236 0.9349284 0.9581722 0.9834942 1.0024536 1.0243942 1.0279797 1.1058737 1.1532188 1.1613056 1.2051243 1.2273215 1.2759758 1.3033045 1.3339465 1.3802581 1.4091900 1.4457794 1.4639595 1.4755821 1.5548618 1.5741774 1.6275506 1.6501825 1.6748294 1.6938658 1.6965332 1.7073031 1.7664097 1.7735371 1.7976144 1.8136252 1.8503234 1.8642017 1.9227652 1.9735393 1.9860346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4057.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1607.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 565.155 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.949 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.35714 0.39286 0.50000 749 MATRIX SIZE 948 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843714 -3.4836942 -3.4795031 -3.4788351 -3.4728231 -3.4726777 -2.0986362 -2.0985939 -2.0981785 -2.0981561 -2.0979968 -2.0979883 -2.0978231 -2.0978160 -2.0965294 -2.0964945 -2.0821402 -2.0814910 -1.3110004 -1.3061908 -0.7770057 -0.7739425 -0.7681543 -0.7647607 -0.7550245 -0.7502586 -0.3202780 -0.3043056 0.0016061 0.0155764 0.0618161 0.0634023 0.0984633 0.1030275 0.1032621 0.1189452 0.2369769 0.2391545 0.2590281 0.2639430 0.2962598 0.3113873 0.3185381 0.3414337 0.3599147 0.3767833 0.4208098 0.4307328 0.4660890 0.4887045 0.7767098 0.7778634 0.8272040 0.8336559 0.8628713 0.8747795 0.8910692 0.9348398 0.9574595 0.9851101 1.0018104 1.0239271 1.0273440 1.1097018 1.1494651 1.1622608 1.2034424 1.2259725 1.2774159 1.3030101 1.3480252 1.3750241 1.4157197 1.4417834 1.4712306 1.4827753 1.5346030 1.5717824 1.6342851 1.6454702 1.6801814 1.6863789 1.6940154 1.7139420 1.7591698 1.7679670 1.8058162 1.8084344 1.8519469 1.8593081 1.9146783 1.9762410 1.9920140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 601.307 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.737 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.5 K= 0.35714 0.42857 0.00000 750 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843436 -3.4838850 -3.4793158 -3.4788659 -3.4727977 -3.4726998 -2.0986088 -2.0985856 -2.0981699 -2.0981560 -2.0979955 -2.0979881 -2.0978012 -2.0977844 -2.0965045 -2.0964835 -2.0819297 -2.0814904 -1.3104429 -1.3072062 -0.7765377 -0.7744977 -0.7679472 -0.7654162 -0.7544405 -0.7511173 -0.3164079 -0.3048507 0.0054580 0.0135465 0.0630764 0.0641521 0.0957329 0.0960678 0.1088142 0.1139918 0.2378926 0.2395312 0.2664685 0.2671533 0.2965639 0.3062297 0.3202538 0.3352298 0.3623220 0.3763120 0.4156988 0.4231744 0.4684536 0.4840004 0.7495493 0.7510611 0.8155162 0.8294725 0.9081291 0.9082299 0.9315289 0.9390407 0.9697777 0.9804027 1.0115208 1.0367377 1.0450875 1.0641699 1.1404145 1.1773327 1.2233952 1.2512650 1.2727820 1.2789985 1.3139685 1.3411269 1.3559200 1.3816801 1.4566013 1.5300545 1.6054735 1.6102709 1.6162343 1.6406896 1.6523371 1.6983428 1.7186345 1.7618191 1.7626167 1.7975978 1.8125050 1.8493900 1.9028638 1.9041567 1.9373731 1.9764506 1.9800814 1.9924685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1562.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 557.533 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.000 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.35714 0.42857 0.08333 751 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843432 -3.4838851 -3.4793158 -3.4788664 -3.4727976 -3.4727002 -2.0986100 -2.0985855 -2.0981765 -2.0981567 -2.0980022 -2.0979872 -2.0978096 -2.0977876 -2.0965084 -2.0964912 -2.0819298 -2.0814905 -1.3104429 -1.3072063 -0.7765477 -0.7745052 -0.7679365 -0.7654164 -0.7544353 -0.7511173 -0.3163732 -0.3048629 0.0052312 0.0134371 0.0630915 0.0641632 0.0960054 0.0962526 0.1084371 0.1142453 0.2378919 0.2395495 0.2662900 0.2673647 0.2965925 0.3061829 0.3202310 0.3352845 0.3623150 0.3763071 0.4156760 0.4229972 0.4684409 0.4839512 0.7501815 0.7532004 0.8161270 0.8295918 0.9039764 0.9079904 0.9318774 0.9360931 0.9718736 0.9798127 1.0104949 1.0367663 1.0398714 1.0689858 1.1422197 1.1740583 1.2260831 1.2503635 1.2689227 1.2839348 1.3166036 1.3440923 1.3587515 1.3832932 1.4581124 1.5278848 1.6019546 1.6126498 1.6170443 1.6373606 1.6505838 1.6964300 1.7201042 1.7465772 1.7727972 1.7971484 1.8121776 1.8517539 1.8923295 1.9000701 1.9337985 1.9708912 1.9826032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1639.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 565.751 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.780 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.35714 0.42857 0.16667 752 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843430 -3.4838861 -3.4793164 -3.4788665 -3.4727978 -3.4727005 -2.0986203 -2.0985858 -2.0981798 -2.0981712 -2.0979995 -2.0979878 -2.0978177 -2.0977952 -2.0965055 -2.0964962 -2.0819293 -2.0814910 -1.3104431 -1.3072060 -0.7765799 -0.7745205 -0.7679071 -0.7654122 -0.7544230 -0.7511185 -0.3162774 -0.3048966 0.0046181 0.0131391 0.0631334 0.0641911 0.0965878 0.0969409 0.1074957 0.1148231 0.2378922 0.2395983 0.2659839 0.2677544 0.2966731 0.3060491 0.3201778 0.3354372 0.3622912 0.3763026 0.4156127 0.4225116 0.4684094 0.4838119 0.7530950 0.7582583 0.8178583 0.8298987 0.8951057 0.9049167 0.9275928 0.9339966 0.9764084 0.9777554 1.0077319 1.0317717 1.0368773 1.0776800 1.1459766 1.1659522 1.2307278 1.2466040 1.2680893 1.2921202 1.3224245 1.3506025 1.3688894 1.3884520 1.4621385 1.5211294 1.5968339 1.6115505 1.6185768 1.6282964 1.6532508 1.6870366 1.7203325 1.7355695 1.7701814 1.7966942 1.8133384 1.8558571 1.8714357 1.8849123 1.9323609 1.9742802 1.9815217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7010.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1752.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 883.184 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.378 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.35714 0.42857 0.25000 753 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843434 -3.4838863 -3.4793164 -3.4788666 -3.4727981 -3.4727007 -2.0986209 -2.0985868 -2.0981838 -2.0981727 -2.0980008 -2.0979923 -2.0978209 -2.0978042 -2.0965123 -2.0964979 -2.0819292 -2.0814914 -1.3104430 -1.3072060 -0.7766203 -0.7745425 -0.7678657 -0.7654091 -0.7544062 -0.7511185 -0.3161451 -0.3049440 0.0037972 0.0127356 0.0631913 0.0642255 0.0973189 0.0980213 0.1062829 0.1154517 0.2378937 0.2396665 0.2656865 0.2681623 0.2967860 0.3058671 0.3201173 0.3356363 0.3622624 0.3762968 0.4155285 0.4218506 0.4683656 0.4836256 0.7583408 0.7650740 0.8204042 0.8302177 0.8837507 0.8988998 0.9187669 0.9355644 0.9732020 0.9821577 1.0038444 1.0263863 1.0369826 1.0873467 1.1484805 1.1566145 1.2292752 1.2428244 1.2738293 1.3053454 1.3266072 1.3557732 1.3894920 1.3970232 1.4671054 1.5095681 1.5894030 1.6004528 1.6175304 1.6295445 1.6575518 1.6778046 1.7104358 1.7230041 1.7755453 1.7907569 1.8053752 1.8526172 1.8561839 1.8717828 1.9407206 1.9675029 1.9848399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5643.937 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1763.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 956.599 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.068 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.35714 0.42857 0.33333 754 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843434 -3.4838867 -3.4793168 -3.4788662 -3.4727984 -3.4727005 -2.0986208 -2.0985886 -2.0981876 -2.0981753 -2.0980013 -2.0979841 -2.0978302 -2.0978132 -2.0965141 -2.0964975 -2.0819290 -2.0814917 -1.3104432 -1.3072056 -0.7766607 -0.7745627 -0.7678248 -0.7654052 -0.7543893 -0.7511198 -0.3160110 -0.3049929 0.0029945 0.0123344 0.0632495 0.0642562 0.0982154 0.0990888 0.1050102 0.1159742 0.2378957 0.2397349 0.2654402 0.2685162 0.2969063 0.3056790 0.3200634 0.3358340 0.3622333 0.3762921 0.4154433 0.4211928 0.4683254 0.4834411 0.7651696 0.7721049 0.8232406 0.8303895 0.8728314 0.8891690 0.9124107 0.9371153 0.9684748 0.9869977 0.9998108 1.0239530 1.0370364 1.0976904 1.1422546 1.1541629 1.2240919 1.2387041 1.2825090 1.3209462 1.3312361 1.3582383 1.4069852 1.4177147 1.4700731 1.4952086 1.5742912 1.5873994 1.6193328 1.6361353 1.6544447 1.6799632 1.7015598 1.7049114 1.7749079 1.7812715 1.7993024 1.8430822 1.8475025 1.8699391 1.9428505 1.9581412 1.9849808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1628.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 645.021 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.153 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.35714 0.42857 0.41667 755 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843432 -3.4838868 -3.4793166 -3.4788664 -3.4727981 -3.4727000 -2.0986194 -2.0985853 -2.0981905 -2.0981771 -2.0980074 -2.0979902 -2.0978243 -2.0978114 -2.0965118 -2.0964812 -2.0819288 -2.0814917 -1.3104434 -1.3072054 -0.7766890 -0.7745795 -0.7677936 -0.7654019 -0.7543763 -0.7511193 -0.3159116 -0.3050295 0.0024181 0.0120424 0.0632922 0.0642766 0.0991445 0.0998014 0.1039105 0.1163120 0.2378973 0.2397857 0.2652763 0.2687610 0.2969962 0.3055400 0.3200285 0.3359740 0.3622132 0.3762873 0.4153830 0.4207136 0.4683035 0.4833081 0.7721072 0.7768896 0.8256131 0.8304187 0.8653837 0.8788062 0.9092740 0.9381798 0.9649608 0.9905195 0.9967230 1.0230580 1.0370359 1.1085860 1.1313091 1.1551180 1.2200840 1.2352303 1.2888995 1.3245741 1.3466954 1.3589799 1.4171584 1.4418525 1.4690248 1.4863955 1.5509307 1.5801162 1.6229664 1.6387762 1.6551908 1.6857245 1.6892281 1.6988329 1.7609486 1.7635254 1.8156042 1.8326660 1.8484991 1.8678326 1.9215951 1.9646030 1.9932906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 975.342 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.35714 0.42857 0.50000 756 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843422 -3.4838871 -3.4793165 -3.4788669 -3.4727978 -3.4727000 -2.0986231 -2.0985801 -2.0981858 -2.0981851 -2.0980108 -2.0979799 -2.0978149 -2.0978076 -2.0965165 -2.0964780 -2.0819288 -2.0814919 -1.3104438 -1.3072053 -0.7766997 -0.7745855 -0.7677843 -0.7654010 -0.7543705 -0.7511190 -0.3158748 -0.3050431 0.0022098 0.0119360 0.0633086 0.0642835 0.0997095 0.0999315 0.1034206 0.1164276 0.2378970 0.2398052 0.2652178 0.2688474 0.2970333 0.3054874 0.3200147 0.3360262 0.3622045 0.3762840 0.4153609 0.4205416 0.4682928 0.4832613 0.7763896 0.7773238 0.8265865 0.8304264 0.8631028 0.8739313 0.9083371 0.9385548 0.9636920 0.9919816 0.9954142 1.0228390 1.0370216 1.1190767 1.1207373 1.1555003 1.2186587 1.2339016 1.2912106 1.3246219 1.3566445 1.3575436 1.4240246 1.4422048 1.4786255 1.4827920 1.5360139 1.5777208 1.6257671 1.6358570 1.6622661 1.6797198 1.6875287 1.7001747 1.7526429 1.7578562 1.8233084 1.8285667 1.8529264 1.8639389 1.9117742 1.9650810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3904.885 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1576.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 569.462 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.883 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.35714 0.46429 0.00000 757 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842796 -3.4840484 -3.4791565 -3.4789311 -3.4727730 -3.4727242 -2.0985917 -2.0985776 -2.0981721 -2.0981624 -2.0980151 -2.0979936 -2.0977867 -2.0977854 -2.0965065 -2.0964951 -2.0817552 -2.0815341 -1.3097808 -1.3081532 -0.7761266 -0.7750844 -0.7674289 -0.7661250 -0.7536932 -0.7520059 -0.3124192 -0.3065644 0.0065997 0.0106815 0.0639310 0.0644738 0.0948369 0.0958983 0.1090255 0.1125467 0.2386462 0.2396404 0.2704879 0.2711429 0.2970693 0.3015345 0.3225337 0.3301947 0.3661826 0.3743631 0.4124997 0.4156206 0.4714646 0.4791946 0.7501695 0.7511594 0.8204013 0.8274391 0.9099697 0.9124565 0.9269729 0.9326893 0.9809360 0.9877181 1.0167262 1.0353769 1.0410556 1.0576960 1.1471428 1.1651280 1.2342115 1.2468838 1.2805852 1.2929639 1.3124128 1.3509961 1.3687581 1.3701265 1.4770146 1.5205543 1.5844646 1.5885538 1.6137552 1.6196964 1.6681501 1.6968130 1.7419959 1.7604381 1.7657847 1.7990462 1.8176213 1.8334412 1.9112388 1.9121597 1.9605594 1.9667201 1.9828649 1.9864624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1602.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 716.764 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.209 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.35714 0.46429 0.08333 758 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842793 -3.4840494 -3.4791575 -3.4789312 -3.4727730 -3.4727241 -2.0985941 -2.0985780 -2.0981819 -2.0981794 -2.0980019 -2.0980007 -2.0978081 -2.0977974 -2.0964953 -2.0964902 -2.0817552 -2.0815344 -1.3097813 -1.3081531 -0.7761379 -0.7750909 -0.7674209 -0.7661219 -0.7536890 -0.7520072 -0.3123942 -0.3065644 0.0063941 0.0105411 0.0639550 0.0644951 0.0950539 0.0960193 0.1088842 0.1126558 0.2386453 0.2396448 0.2704490 0.2712644 0.2970843 0.3014853 0.3225294 0.3302383 0.3661645 0.3743537 0.4124478 0.4154843 0.4714440 0.4791504 0.7511702 0.7528315 0.8207197 0.8274965 0.9083240 0.9102908 0.9273224 0.9300483 0.9826938 0.9880162 1.0141528 1.0307960 1.0423676 1.0620703 1.1470847 1.1623986 1.2362883 1.2472536 1.2810610 1.2938900 1.3158672 1.3480687 1.3721261 1.3760198 1.4780440 1.5195442 1.5826517 1.5891931 1.6132741 1.6201116 1.6647294 1.6918215 1.7413955 1.7480042 1.7749159 1.7981015 1.8166906 1.8383994 1.8999212 1.9061838 1.9561975 1.9679051 1.9823282 1.9927751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 573.806 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.437 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.35714 0.46429 0.16667 759 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842793 -3.4840492 -3.4791576 -3.4789313 -3.4727729 -3.4727245 -2.0985948 -2.0985812 -2.0981844 -2.0981761 -2.0980029 -2.0979879 -2.0978125 -2.0977985 -2.0965005 -2.0964942 -2.0817553 -2.0815346 -1.3097811 -1.3081529 -0.7761628 -0.7751098 -0.7673992 -0.7661138 -0.7536786 -0.7520033 -0.3123264 -0.3065642 0.0058382 0.0101618 0.0640221 0.0645515 0.0956398 0.0963608 0.1085270 0.1129235 0.2386451 0.2396583 0.2703874 0.2715439 0.2971273 0.3013660 0.3225329 0.3303576 0.3661295 0.3743366 0.4123162 0.4151143 0.4713895 0.4790413 0.7544989 0.7572146 0.8216306 0.8276374 0.9003860 0.9064354 0.9243570 0.9290382 0.9866802 0.9877045 1.0083762 1.0229963 1.0452596 1.0699926 1.1466893 1.1559268 1.2393464 1.2463800 1.2833694 1.3006504 1.3245697 1.3434320 1.3819605 1.3883698 1.4807658 1.5165837 1.5781329 1.5890931 1.6119372 1.6194899 1.6600206 1.6808889 1.7278115 1.7367755 1.7841751 1.7981599 1.8143975 1.8434811 1.8806028 1.8899959 1.9516469 1.9705366 1.9819325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 587.248 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.189 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.35714 0.46429 0.25000 760 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842795 -3.4840497 -3.4791575 -3.4789313 -3.4727736 -3.4727246 -2.0986013 -2.0985848 -2.0981871 -2.0981748 -2.0980069 -2.0980017 -2.0978190 -2.0978057 -2.0965077 -2.0964989 -2.0817552 -2.0815349 -1.3097809 -1.3081529 -0.7761977 -0.7751350 -0.7673692 -0.7661035 -0.7536655 -0.7519990 -0.3122325 -0.3065653 0.0050911 0.0096488 0.0641112 0.0646222 0.0964142 0.0968539 0.1080763 0.1132402 0.2386469 0.2396780 0.2703486 0.2718796 0.2971901 0.3011948 0.3225382 0.3305160 0.3660804 0.3743101 0.4121338 0.4146080 0.4713146 0.4788914 0.7599349 0.7634413 0.8229622 0.8277754 0.8888768 0.8979730 0.9211731 0.9315633 0.9841457 0.9915975 1.0016711 1.0180544 1.0479395 1.0780227 1.1441769 1.1499029 1.2378103 1.2442455 1.2886166 1.3151457 1.3354798 1.3400313 1.3966335 1.4034526 1.4839502 1.5118837 1.5699783 1.5845568 1.6093318 1.6194071 1.6592196 1.6717389 1.7112815 1.7193176 1.7893108 1.7972062 1.8044779 1.8439853 1.8687274 1.8767337 1.9513584 1.9616484 1.9865955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3527.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1628.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 561.586 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.068 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.35714 0.46429 0.33333 761 MATRIX SIZE 946 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842795 -3.4840496 -3.4791577 -3.4789319 -3.4727736 -3.4727246 -2.0986022 -2.0985827 -2.0981943 -2.0981858 -2.0980076 -2.0980046 -2.0978192 -2.0978096 -2.0965073 -2.0965013 -2.0817550 -2.0815351 -1.3097807 -1.3081529 -0.7762319 -0.7751613 -0.7673387 -0.7660923 -0.7536521 -0.7519940 -0.3121376 -0.3065668 0.0043589 0.0091416 0.0641993 0.0646865 0.0971497 0.0973880 0.1076490 0.1135182 0.2386501 0.2396991 0.2703333 0.2721921 0.2972600 0.3010164 0.3225512 0.3306731 0.3660298 0.3742806 0.4119528 0.4141030 0.4712430 0.4787436 0.7665980 0.7702224 0.8244633 0.8278588 0.8772124 0.8862795 0.9211166 0.9343239 0.9788118 0.9941899 0.9966440 1.0167288 1.0498617 1.0854193 1.1375455 1.1480982 1.2338761 1.2410679 1.2952018 1.3286647 1.3419801 1.3460159 1.4129066 1.4211668 1.4853871 1.5063682 1.5559501 1.5749321 1.6088501 1.6215932 1.6579648 1.6716081 1.6981078 1.7013096 1.7733478 1.7780285 1.8183107 1.8439410 1.8614450 1.8730824 1.9444881 1.9526809 1.9905802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1543.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 563.951 Mflops Seclr4(Backtransform (CPU)) : 0.090 228.749 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.35714 0.46429 0.41667 762 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4842791 -3.4840498 -3.4791576 -3.4789312 -3.4727730 -3.4727232 -2.0986001 -2.0985802 -2.0981866 -2.0981816 -2.0980057 -2.0979804 -2.0978163 -2.0978091 -2.0965001 -2.0964766 -2.0817547 -2.0815349 -1.3097808 -1.3081521 -0.7762563 -0.7751774 -0.7673141 -0.7660816 -0.7536407 -0.7519905 -0.3120674 -0.3065683 0.0038318 0.0087736 0.0642640 0.0647315 0.0976738 0.0977980 0.1073437 0.1137061 0.2386536 0.2397152 0.2703326 0.2724151 0.2973229 0.3008798 0.3225649 0.3307919 0.3659959 0.3742655 0.4118231 0.4137344 0.4711964 0.4786400 0.7728548 0.7754426 0.8257521 0.8279144 0.8685152 0.8759898 0.9221511 0.9364743 0.9743268 0.9898462 0.9988505 1.0168638 1.0509765 1.0913124 1.1313649 1.1475240 1.2308821 1.2381745 1.3001803 1.3300386 1.3499945 1.3580118 1.4262679 1.4386753 1.4850986 1.5018039 1.5377786 1.5662544 1.6100624 1.6236100 1.6598182 1.6755792 1.6864162 1.6910558 1.7575744 1.7587996 1.8326068 1.8428843 1.8597415 1.8725174 1.9272476 1.9513035 1.9968646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3482.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1671.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 986.309 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.094 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.35714 0.46429 0.50000 763 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4842794 -3.4840498 -3.4791574 -3.4789308 -3.4727724 -3.4727243 -2.0985897 -2.0985786 -2.0981895 -2.0981760 -2.0980014 -2.0979911 -2.0978209 -2.0978190 -2.0964963 -2.0964778 -2.0817548 -2.0815346 -1.3097808 -1.3081522 -0.7762643 -0.7751834 -0.7673074 -0.7660768 -0.7536375 -0.7519900 -0.3120417 -0.3065689 0.0036404 0.0086394 0.0642876 0.0647451 0.0978970 0.0979167 0.1072331 0.1137715 0.2386543 0.2397215 0.2703346 0.2724959 0.2973436 0.3008253 0.3225683 0.3308339 0.3659824 0.3742577 0.4117730 0.4136015 0.4711768 0.4786019 0.7759667 0.7770003 0.8262933 0.8279439 0.8653494 0.8716649 0.9227135 0.9372687 0.9726461 0.9879991 0.9998192 1.0170303 1.0513321 1.0937745 1.1287453 1.1473250 1.2298198 1.2370468 1.3020206 1.3295656 1.3523493 1.3646247 1.4333591 1.4438163 1.4899270 1.4969139 1.5273052 1.5629384 1.6108737 1.6240019 1.6636956 1.6774968 1.6794434 1.6884405 1.7501508 1.7521628 1.8375162 1.8416344 1.8638787 1.8705785 1.9188706 1.9504669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6833.549 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1708.387 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 1256.745 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.166 Mflops TIME HAMILT (CPU) = 1.9, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 0.35714 0.50000 0.00000 764 MATRIX SIZE 936 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4841805 -3.4841805 -3.4790285 -3.4790285 -3.4727484 -3.4727484 -2.0985767 -2.0985767 -2.0981808 -2.0981808 -2.0980057 -2.0980057 -2.0977893 -2.0977893 -2.0965030 -2.0965030 -2.0816225 -2.0816225 -1.3090154 -1.3090154 -0.7756310 -0.7756310 -0.7668129 -0.7668129 -0.7528744 -0.7528744 -0.3091036 -0.3091036 0.0083527 0.0083527 0.0643873 0.0643873 0.0950594 0.0950594 0.1107098 0.1107098 0.2392606 0.2392606 0.2724166 0.2724166 0.2984096 0.2984096 0.3258651 0.3258651 0.3706787 0.3706787 0.4121522 0.4121522 0.4750389 0.4750389 0.7507978 0.7507978 0.8244033 0.8244033 0.9129664 0.9129664 0.9270696 0.9270696 0.9877075 0.9877075 1.0254445 1.0254445 1.0487251 1.0487251 1.1551783 1.1551783 1.2413539 1.2413539 1.2895042 1.2895042 1.3283327 1.3283327 1.3765790 1.3765790 1.5029416 1.5029416 1.5741594 1.5741594 1.6139363 1.6139363 1.6837506 1.6837506 1.7556967 1.7556967 1.7863047 1.7863047 1.8209346 1.8209346 1.9174683 1.9174683 1.9718573 1.9718573 1.9795900 1.9795900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5466.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1708.387 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 985.016 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.883 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.8, HORB = 0.0, DIAG = 1.7 K= 0.35714 0.50000 0.08333 765 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841805 -3.4841805 -3.4790286 -3.4790286 -3.4727481 -3.4727481 -2.0985783 -2.0985783 -2.0981812 -2.0981812 -2.0979964 -2.0979964 -2.0977936 -2.0977936 -2.0964899 -2.0964899 -2.0816226 -2.0816226 -1.3090155 -1.3090155 -0.7756397 -0.7756397 -0.7668065 -0.7668065 -0.7528718 -0.7528718 -0.3090906 -0.3090906 0.0081785 0.0081785 0.0644145 0.0644145 0.0952066 0.0952066 0.1107112 0.1107112 0.2392609 0.2392609 0.2724673 0.2724673 0.2983948 0.2983948 0.3258894 0.3258894 0.3706642 0.3706642 0.4120630 0.4120630 0.4750104 0.4750104 0.7521203 0.7521203 0.8245243 0.8245243 0.9114617 0.9114617 0.9256937 0.9256937 0.9889920 0.9889920 1.0214197 1.0214197 1.0518160 1.0518160 1.1536289 1.1536289 1.2426436 1.2426436 1.2911936 1.2911936 1.3284077 1.3284077 1.3804950 1.3804950 1.5033287 1.5033287 1.5728916 1.5728916 1.6145389 1.6145389 1.6794911 1.6794911 1.7496295 1.7496295 1.7889122 1.7889122 1.8236391 1.8236391 1.9078860 1.9078860 1.9699173 1.9699173 1.9827581 1.9827581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6965.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1705.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1004.080 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.573 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.35714 0.50000 0.16667 766 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841809 -3.4841809 -3.4790292 -3.4790292 -3.4727486 -3.4727486 -2.0985820 -2.0985820 -2.0981911 -2.0981911 -2.0980018 -2.0980018 -2.0978095 -2.0978095 -2.0964935 -2.0964935 -2.0816228 -2.0816228 -1.3090155 -1.3090155 -0.7756626 -0.7756626 -0.7667926 -0.7667926 -0.7528658 -0.7528658 -0.3090556 -0.3090556 0.0077055 0.0077055 0.0644865 0.0644865 0.0956071 0.0956071 0.1107141 0.1107141 0.2392615 0.2392615 0.2726000 0.2726000 0.2983466 0.2983466 0.3259534 0.3259534 0.3706238 0.3706238 0.4118197 0.4118197 0.4749266 0.4749266 0.7559211 0.7559211 0.8248594 0.8248594 0.9051045 0.9051045 0.9245845 0.9245845 0.9915211 0.9915211 1.0136329 1.0136329 1.0574994 1.0574994 1.1498932 1.1498932 1.2438529 1.2438529 1.2973378 1.2973378 1.3298853 1.3298853 1.3906280 1.3906280 1.5044016 1.5044016 1.5689703 1.5689703 1.6152858 1.6152858 1.6709752 1.6709752 1.7335946 1.7335946 1.7960609 1.7960609 1.8248981 1.8248981 1.8900034 1.8900034 1.9637498 1.9637498 1.9915032 1.9915032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5572.646 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1705.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 977.657 Mflops Seclr4(Backtransform (CPU)) : 0.090 226.771 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.35714 0.50000 0.25000 767 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841811 -3.4841811 -3.4790286 -3.4790286 -3.4727490 -3.4727490 -2.0985803 -2.0985803 -2.0981811 -2.0981811 -2.0980100 -2.0980100 -2.0978096 -2.0978096 -2.0964994 -2.0964994 -2.0816230 -2.0816230 -1.3090152 -1.3090152 -0.7756912 -0.7756912 -0.7667728 -0.7667728 -0.7528560 -0.7528560 -0.3090078 -0.3090078 0.0070690 0.0070690 0.0645819 0.0645819 0.0961507 0.0961507 0.1107199 0.1107199 0.2392665 0.2392665 0.2727834 0.2727834 0.2982828 0.2982828 0.3260424 0.3260424 0.3705764 0.3705764 0.4114918 0.4114918 0.4748174 0.4748174 0.7616806 0.7616806 0.8253493 0.8253493 0.8940913 0.8940913 0.9259783 0.9259783 0.9919119 0.9919119 1.0077473 1.0077473 1.0627633 1.0627633 1.1455951 1.1455951 1.2422989 1.2422989 1.3061215 1.3061215 1.3357534 1.3357534 1.4042587 1.4042587 1.5059003 1.5059003 1.5613967 1.5613967 1.6146804 1.6146804 1.6651728 1.6651728 1.7147026 1.7147026 1.7931542 1.7931542 1.8263543 1.8263543 1.8777744 1.8777744 1.9557964 1.9557964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 753.364 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.35714 0.50000 0.33333 768 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841808 -3.4841808 -3.4790286 -3.4790286 -3.4727485 -3.4727485 -2.0985879 -2.0985879 -2.0981793 -2.0981793 -2.0979943 -2.0979943 -2.0978090 -2.0978090 -2.0965011 -2.0965011 -2.0816229 -2.0816229 -1.3090149 -1.3090149 -0.7757198 -0.7757198 -0.7667525 -0.7667525 -0.7528461 -0.7528461 -0.3089596 -0.3089596 0.0064425 0.0064425 0.0646728 0.0646728 0.0966892 0.0966892 0.1107251 0.1107251 0.2392723 0.2392723 0.2729670 0.2729670 0.2982216 0.2982216 0.3261358 0.3261358 0.3705274 0.3705274 0.4111630 0.4111630 0.4747109 0.4747109 0.7683267 0.7683267 0.8259105 0.8259105 0.8819716 0.8819716 0.9286533 0.9286533 0.9876341 0.9876341 1.0069881 1.0069881 1.0668002 1.0668002 1.1418240 1.1418240 1.2392757 1.2392757 1.3118695 1.3118695 1.3471887 1.3471887 1.4194269 1.4194269 1.5073025 1.5073025 1.5490611 1.5490611 1.6138521 1.6138521 1.6646353 1.6646353 1.6981282 1.6981282 1.7745200 1.7745200 1.8353827 1.8353827 1.8721853 1.8721853 1.9466085 1.9466085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3505.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1617.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 934.703 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.35714 0.50000 0.41667 769 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4841813 -3.4841813 -3.4790290 -3.4790290 -3.4727483 -3.4727483 -2.0985853 -2.0985853 -2.0981915 -2.0981915 -2.0980003 -2.0980003 -2.0978224 -2.0978224 -2.0964996 -2.0964996 -2.0816226 -2.0816226 -1.3090148 -1.3090148 -0.7757417 -0.7757417 -0.7667358 -0.7667358 -0.7528407 -0.7528407 -0.3089244 -0.3089244 0.0059891 0.0059891 0.0647356 0.0647356 0.0970789 0.0970789 0.1107283 0.1107283 0.2392763 0.2392763 0.2731031 0.2731031 0.2981728 0.2981728 0.3262016 0.3262016 0.3704887 0.3704887 0.4109180 0.4109180 0.4746322 0.4746322 0.7740071 0.7740071 0.8264062 0.8264062 0.8723119 0.8723119 0.9312188 0.9312188 0.9826776 0.9826776 1.0081246 1.0081246 1.0693751 1.0693751 1.1392134 1.1392134 1.2367519 1.2367519 1.3142083 1.3142083 1.3582522 1.3582522 1.4338031 1.4338031 1.5077463 1.5077463 1.5351599 1.5351599 1.6141843 1.6141843 1.6675667 1.6675667 1.6863632 1.6863632 1.7567353 1.7567353 1.8424675 1.8424675 1.8712801 1.8712801 1.9377677 1.9377677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 696.506 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.35714 0.50000 0.50000 770 MATRIX SIZE 940 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4841811 -3.4841811 -3.4790282 -3.4790282 -3.4727486 -3.4727486 -2.0985805 -2.0985805 -2.0981790 -2.0981790 -2.0980015 -2.0980015 -2.0978147 -2.0978147 -2.0964944 -2.0964944 -2.0816225 -2.0816225 -1.3090148 -1.3090148 -0.7757485 -0.7757485 -0.7667304 -0.7667304 -0.7528368 -0.7528368 -0.3089113 -0.3089113 0.0058246 0.0058246 0.0647581 0.0647581 0.0972217 0.0972217 0.1107314 0.1107314 0.2392785 0.2392785 0.2731542 0.2731542 0.2981555 0.2981555 0.3262271 0.3262271 0.3704789 0.3704789 0.4108310 0.4108310 0.4746080 0.4746080 0.7763358 0.7763358 0.8266349 0.8266349 0.8685241 0.8685241 0.9323171 0.9323171 0.9806497 0.9806497 1.0086813 1.0086813 1.0702683 1.0702683 1.1382955 1.1382955 1.2358177 1.2358177 1.3148316 1.3148316 1.3626202 1.3626202 1.4407269 1.4407269 1.5072360 1.5072360 1.5287116 1.5287116 1.6145921 1.6145921 1.6702944 1.6702944 1.6812128 1.6812128 1.7496396 1.7496396 1.8444848 1.8444848 1.8722192 1.8722192 1.9337774 1.9337774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 906.121 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.312 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.39286 0.39286 0.00000 771 MATRIX SIZE 942 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4844102 -3.4838921 -3.4793110 -3.4788021 -3.4728038 -3.4726924 -2.0986188 -2.0985954 -2.0981776 -2.0981678 -2.0979984 -2.0979856 -2.0978166 -2.0977870 -2.0964933 -2.0964877 -2.0819248 -2.0814282 -1.3107218 -1.3070657 -0.7768229 -0.7744964 -0.7680669 -0.7651241 -0.7547514 -0.7509381 -0.3166545 -0.3035621 0.0043824 0.0135226 0.0637349 0.0647980 0.0944829 0.0951396 0.1090410 0.1152686 0.2380509 0.2399070 0.2670038 0.2680272 0.2967026 0.3120047 0.3132718 0.3354575 0.3607468 0.3775039 0.4133521 0.4225955 0.4648013 0.4832302 0.7488293 0.7510476 0.8156701 0.8319588 0.9059465 0.9081719 0.9414500 0.9518908 0.9668969 0.9706401 1.0068360 1.0384280 1.0438954 1.0648924 1.1399994 1.1976696 1.2250796 1.2623588 1.2642684 1.2751421 1.3243253 1.3274977 1.3360412 1.3820281 1.4569569 1.5434114 1.6132741 1.6179753 1.6292114 1.6368997 1.6652283 1.6947801 1.6949159 1.7628379 1.7758058 1.7819190 1.7870324 1.8527207 1.8993831 1.9046646 1.9309322 1.9643443 1.9867371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 572.989 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.153 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.39286 0.39286 0.08333 772 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844102 -3.4838930 -3.4793103 -3.4788027 -3.4728041 -3.4726944 -2.0986254 -2.0985846 -2.0981875 -2.0981685 -2.0980196 -2.0980044 -2.0978197 -2.0977942 -2.0965187 -2.0964975 -2.0819243 -2.0814284 -1.3107220 -1.3070659 -0.7768355 -0.7745022 -0.7680581 -0.7651262 -0.7547460 -0.7509387 -0.3166169 -0.3035788 0.0041547 0.0134430 0.0637362 0.0647931 0.0947998 0.0952961 0.1086182 0.1155310 0.2380551 0.2399281 0.2668502 0.2682302 0.2967339 0.3119939 0.3131801 0.3355055 0.3607477 0.3775003 0.4133524 0.4224082 0.4648022 0.4831800 0.7494231 0.7531599 0.8163619 0.8321804 0.9011645 0.9083040 0.9413829 0.9475711 0.9698663 0.9699983 1.0064083 1.0372105 1.0424316 1.0678001 1.1421581 1.1947056 1.2247103 1.2527843 1.2747346 1.2769097 1.3240770 1.3293430 1.3435374 1.3825476 1.4584392 1.5406216 1.6077860 1.6216235 1.6235435 1.6394584 1.6665999 1.6907940 1.6992841 1.7511917 1.7667389 1.7910548 1.7944191 1.8536985 1.8895547 1.8972639 1.9304683 1.9575638 1.9988276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 752.781 Mflops Seclr4(Backtransform (CPU)) : 0.090 227.735 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.39286 0.39286 0.16667 773 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844102 -3.4838933 -3.4793104 -3.4788027 -3.4728036 -3.4726945 -2.0986257 -2.0985847 -2.0981899 -2.0981697 -2.0980160 -2.0979916 -2.0978182 -2.0977938 -2.0965051 -2.0964980 -2.0819241 -2.0814285 -1.3107218 -1.3070659 -0.7768660 -0.7745175 -0.7680267 -0.7651270 -0.7547296 -0.7509372 -0.3165125 -0.3036238 0.0035430 0.0132272 0.0637431 0.0647859 0.0956628 0.0957562 0.1075440 0.1161321 0.2380598 0.2399887 0.2665570 0.2686523 0.2968312 0.3119959 0.3129449 0.3356575 0.3607469 0.3775037 0.4133425 0.4218941 0.4648066 0.4830455 0.7521618 0.7582632 0.8183325 0.8327930 0.8915518 0.9054007 0.9376458 0.9412125 0.9683033 0.9756218 1.0052344 1.0347394 1.0395535 1.0751759 1.1468967 1.1866974 1.2189796 1.2522659 1.2815564 1.2817394 1.3233241 1.3409201 1.3590971 1.3847928 1.4624185 1.5311952 1.6037670 1.6120563 1.6186979 1.6487729 1.6681017 1.6819824 1.7050222 1.7444228 1.7451566 1.7976632 1.8064148 1.8563426 1.8644366 1.8777717 1.9334835 1.9580482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 947 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 947 128 allocate hpanel 0.9 MB dimensions 947 128 allocate spanelus 0.9 MB dimensions 947 128 allocate slen 0.9 MB dimensions 947 128 allocate x2 0.9 MB dimensions 947 128 allocate legendre 12.0 MB dimensions 947 13 128 allocate al,bl (row) 0.3 MB dimensions 947 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 947 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3538.659 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1544.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 563.369 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.750 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.39286 0.39286 0.25000 774 MATRIX SIZE 947 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844100 -3.4838936 -3.4793110 -3.4788030 -3.4728043 -3.4726941 -2.0986248 -2.0985884 -2.0981938 -2.0981882 -2.0980055 -2.0980024 -2.0978239 -2.0978082 -2.0965138 -2.0965013 -2.0819237 -2.0814291 -1.3107221 -1.3070654 -0.7769076 -0.7745378 -0.7679858 -0.7651285 -0.7547078 -0.7509387 -0.3163682 -0.3036876 0.0027240 0.0129335 0.0637517 0.0647765 0.0964865 0.0968266 0.1061403 0.1167865 0.2380662 0.2400711 0.2662632 0.2691165 0.2969700 0.3119973 0.3126239 0.3358559 0.3607465 0.3775001 0.4133278 0.4211956 0.4648121 0.4828617 0.7571984 0.7650541 0.8212195 0.8336409 0.8799507 0.8994176 0.9253508 0.9409733 0.9660445 0.9817068 1.0036000 1.0324146 1.0371779 1.0850967 1.1515322 1.1754375 1.2100676 1.2527047 1.2877437 1.2951000 1.3219249 1.3524583 1.3817212 1.3920563 1.4676359 1.5142504 1.5996675 1.6005983 1.6130586 1.6583155 1.6686850 1.6774712 1.7004266 1.7184127 1.7571360 1.7983931 1.8084650 1.8398320 1.8505557 1.8574543 1.9470521 1.9683208 1.9798150 1.9997824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 687.854 Mflops Seclr4(Backtransform (CPU)) : 0.110 186.761 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.39286 0.39286 0.33333 775 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844088 -3.4838935 -3.4793109 -3.4788015 -3.4728043 -3.4726932 -2.0986160 -2.0985840 -2.0981858 -2.0981741 -2.0979962 -2.0979666 -2.0978276 -2.0977940 -2.0965122 -2.0964973 -2.0819233 -2.0814292 -1.3107221 -1.3070648 -0.7769486 -0.7745540 -0.7679423 -0.7651304 -0.7546828 -0.7509378 -0.3162214 -0.3037528 0.0019240 0.0126411 0.0637617 0.0647686 0.0974212 0.0979758 0.1046491 0.1173299 0.2380751 0.2401541 0.2660200 0.2695321 0.2971189 0.3120026 0.3123069 0.3360502 0.3607507 0.3775108 0.4133177 0.4205032 0.4648233 0.4826846 0.7638695 0.7719188 0.8244173 0.8345259 0.8691562 0.8905387 0.9145296 0.9407230 0.9638538 0.9871552 1.0019023 1.0307632 1.0356846 1.0963200 1.1549667 1.1627797 1.2027663 1.2492754 1.2942732 1.3167425 1.3198064 1.3573820 1.3966582 1.4177791 1.4725402 1.4921540 1.5812112 1.5916535 1.6175487 1.6604548 1.6688411 1.6837872 1.6933459 1.6961172 1.7788548 1.7849590 1.8041525 1.8158438 1.8366384 1.8560358 1.9415962 1.9735581 1.9768645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 567.230 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.119 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.39286 0.39286 0.41667 776 MATRIX SIZE 946 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844096 -3.4838936 -3.4793113 -3.4788019 -3.4728045 -3.4726939 -2.0986188 -2.0985873 -2.0981903 -2.0981762 -2.0980132 -2.0979765 -2.0978267 -2.0978125 -2.0965277 -2.0964839 -2.0819234 -2.0814294 -1.3107223 -1.3070649 -0.7769781 -0.7745696 -0.7679123 -0.7651340 -0.7546684 -0.7509376 -0.3161132 -0.3038020 0.0013479 0.0124268 0.0637683 0.0647603 0.0983841 0.0988049 0.1033237 0.1176771 0.2380789 0.2402148 0.2658555 0.2698175 0.2972216 0.3120044 0.3120781 0.3361814 0.3607483 0.3775080 0.4133046 0.4199972 0.4648240 0.4825506 0.7707513 0.7763558 0.8270633 0.8351644 0.8620786 0.8807094 0.9080125 0.9405160 0.9622776 0.9911768 1.0004403 1.0297766 1.0348043 1.1070637 1.1509050 1.1570066 1.1982721 1.2459363 1.2999194 1.3172045 1.3378858 1.3575358 1.4101559 1.4420471 1.4758625 1.4759170 1.5537445 1.5861468 1.6265964 1.6574051 1.6689940 1.6792048 1.6886744 1.6985878 1.7694576 1.7915998 1.7957822 1.8028425 1.8358145 1.8555648 1.9137515 1.9718506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 946 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 946 128 allocate hpanel 0.9 MB dimensions 946 128 allocate spanelus 0.9 MB dimensions 946 128 allocate slen 0.9 MB dimensions 946 128 allocate x2 0.9 MB dimensions 946 128 allocate legendre 12.0 MB dimensions 946 13 128 allocate al,bl (row) 0.3 MB dimensions 946 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 946 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1628.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 584.864 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.831 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.39286 0.39286 0.50000 777 MATRIX SIZE 946 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4844095 -3.4838938 -3.4793110 -3.4788022 -3.4728048 -3.4726934 -2.0986192 -2.0985886 -2.0981913 -2.0981786 -2.0980115 -2.0979786 -2.0978175 -2.0978143 -2.0965237 -2.0964933 -2.0819234 -2.0814295 -1.3107227 -1.3070646 -0.7769890 -0.7745754 -0.7679020 -0.7651346 -0.7546626 -0.7509367 -0.3160732 -0.3038203 0.0011392 0.0123483 0.0637705 0.0647582 0.0988840 0.0991071 0.1027001 0.1177959 0.2380806 0.2402374 0.2657979 0.2699188 0.2972636 0.3119910 0.3120089 0.3362273 0.3607504 0.3775039 0.4133039 0.4198136 0.4648272 0.4825030 0.7749383 0.7766767 0.8281331 0.8354049 0.8600340 0.8759224 0.9059272 0.9404339 0.9617099 0.9928017 0.9997440 1.0294564 1.0344979 1.1125755 1.1449887 1.1576932 1.1967742 1.2446602 1.3025162 1.3156940 1.3493444 1.3545268 1.4236084 1.4352584 1.4770142 1.4843880 1.5350879 1.5843141 1.6328112 1.6514189 1.6691202 1.6795860 1.6870918 1.7015668 1.7659187 1.7790338 1.7950196 1.8109796 1.8361702 1.8568711 1.9000089 1.9706901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1607.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 577.476 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.556 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.39286 0.42857 0.00000 778 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844122 -3.4840626 -3.4791467 -3.4788047 -3.4727854 -3.4727102 -2.0986011 -2.0985885 -2.0982068 -2.0981869 -2.0980167 -2.0979986 -2.0977943 -2.0977909 -2.0965024 -2.0964919 -2.0817391 -2.0814043 -1.3103499 -1.3078883 -0.7766553 -0.7750489 -0.7676973 -0.7656184 -0.7543019 -0.7516800 -0.3127786 -0.3038671 0.0044469 0.0106305 0.0651024 0.0657523 0.0921748 0.0940241 0.1093276 0.1150219 0.2388571 0.2404142 0.2725056 0.2738248 0.2972106 0.3068798 0.3142272 0.3302641 0.3629783 0.3775166 0.4072721 0.4120711 0.4654641 0.4779167 0.7490914 0.7512559 0.8208303 0.8319406 0.9089387 0.9089829 0.9430520 0.9508446 0.9787084 0.9793499 1.0043902 1.0349161 1.0403821 1.0617822 1.1464579 1.1881803 1.2450157 1.2692357 1.2706845 1.2794590 1.3162360 1.3440722 1.3520680 1.3647485 1.4710326 1.5381055 1.6044090 1.6084953 1.6217698 1.6354080 1.6530646 1.6973392 1.7162520 1.7569456 1.7573357 1.7848248 1.7889013 1.8499794 1.8926569 1.9161877 1.9535549 1.9553248 1.9792863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1644.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 567.555 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.750 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.39286 0.42857 0.08333 779 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4844121 -3.4840632 -3.4791462 -3.4788045 -3.4727854 -3.4727111 -2.0986001 -2.0985808 -2.0982009 -2.0981864 -2.0980209 -2.0980027 -2.0978104 -2.0977924 -2.0965085 -2.0964951 -2.0817388 -2.0814046 -1.3103498 -1.3078882 -0.7766658 -0.7750536 -0.7676897 -0.7656187 -0.7542959 -0.7516784 -0.3127475 -0.3038751 0.0042419 0.0105456 0.0651072 0.0657491 0.0924251 0.0941112 0.1091136 0.1151605 0.2388598 0.2404221 0.2724577 0.2739992 0.2972444 0.3068274 0.3141798 0.3303103 0.3629746 0.3775181 0.4072629 0.4119208 0.4654631 0.4778771 0.7499427 0.7529475 0.8212772 0.8320969 0.9039145 0.9096468 0.9429694 0.9472206 0.9785878 0.9811530 1.0039182 1.0347573 1.0396167 1.0647679 1.1467800 1.1845829 1.2425482 1.2617222 1.2800395 1.2855932 1.3162450 1.3443363 1.3574392 1.3666802 1.4720661 1.5359073 1.6001390 1.6126729 1.6203776 1.6331161 1.6531766 1.6934539 1.7173847 1.7447198 1.7595815 1.7872032 1.7947321 1.8517134 1.8871768 1.9050540 1.9475844 1.9537687 1.9886549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5608.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1789.856 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 890.193 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.417 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.39286 0.42857 0.16667 780 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4844122 -3.4840634 -3.4791463 -3.4788035 -3.4727850 -3.4727119 -2.0986080 -2.0985787 -2.0981945 -2.0981765 -2.0980124 -2.0980010 -2.0978137 -2.0978013 -2.0965061 -2.0964964 -2.0817385 -2.0814049 -1.3103496 -1.3078879 -0.7766936 -0.7750656 -0.7676681 -0.7656173 -0.7542808 -0.7516738 -0.3126618 -0.3038972 0.0036877 0.0103154 0.0651213 0.0657404 0.0931048 0.0943542 0.1085598 0.1155003 0.2388661 0.2404436 0.2723732 0.2744221 0.2973431 0.3066850 0.3140642 0.3304421 0.3629631 0.3775202 0.4072400 0.4115077 0.4654575 0.4777742 0.7528597 0.7573569 0.8225440 0.8325157 0.8946523 0.9066559 0.9388597 0.9427773 0.9770478 0.9859773 1.0026184 1.0341016 1.0389806 1.0720695 1.1475582 1.1753373 1.2327629 1.2642924 1.2861561 1.2967594 1.3231551 1.3433749 1.3692239 1.3751404 1.4747870 1.5287883 1.5947966 1.6150466 1.6151705 1.6302426 1.6565224 1.6844288 1.7106350 1.7330057 1.7578247 1.7945194 1.8024904 1.8536802 1.8683211 1.8812160 1.9450884 1.9587255 1.9965300 1.9987380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5554.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1700.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 703.154 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.171 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 0.39286 0.42857 0.25000 781 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4844113 -3.4840636 -3.4791463 -3.4788038 -3.4727854 -3.4727113 -2.0986049 -2.0985761 -2.0981978 -2.0981838 -2.0980054 -2.0979959 -2.0978170 -2.0977940 -2.0965091 -2.0964991 -2.0817381 -2.0814051 -1.3103493 -1.3078877 -0.7767293 -0.7750879 -0.7676357 -0.7656175 -0.7542571 -0.7516677 -0.3125429 -0.3039290 0.0029440 0.0100026 0.0651402 0.0657294 0.0940192 0.0947038 0.1078535 0.1158964 0.2388764 0.2404741 0.2723140 0.2749411 0.2974926 0.3064795 0.3139168 0.3306121 0.3629545 0.3775186 0.4072168 0.4109455 0.4654538 0.4776343 0.7578016 0.7634598 0.8243823 0.8330824 0.8831157 0.8997453 0.9303429 0.9423017 0.9750547 0.9910658 1.0007916 1.0333247 1.0393052 1.0818840 1.1483059 1.1631766 1.2223782 1.2634185 1.2960107 1.3109393 1.3331647 1.3418164 1.3814660 1.3942890 1.4781521 1.5159908 1.5866949 1.6045892 1.6158383 1.6328925 1.6628423 1.6766283 1.6977465 1.7107356 1.7738154 1.7969296 1.8041766 1.8384631 1.8542933 1.8601098 1.9511898 1.9679038 1.9790589 1.9984185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1582.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 561.850 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.750 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.7 K= 0.39286 0.42857 0.33333 782 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4844115 -3.4840637 -3.4791463 -3.4788041 -3.4727856 -3.4727111 -2.0986052 -2.0985776 -2.0982010 -2.0981842 -2.0980040 -2.0979928 -2.0978174 -2.0978095 -2.0965112 -2.0964967 -2.0817380 -2.0814053 -1.3103493 -1.3078874 -0.7767650 -0.7751097 -0.7676049 -0.7656164 -0.7542362 -0.7516619 -0.3124228 -0.3039620 0.0022142 0.0096908 0.0651596 0.0657162 0.0949171 0.0950793 0.1071755 0.1162399 0.2388859 0.2405049 0.2722867 0.2754275 0.2976509 0.3062570 0.3137811 0.3307732 0.3629446 0.3775121 0.4071914 0.4103839 0.4654468 0.4774934 0.7640329 0.7698575 0.8264237 0.8336273 0.8719749 0.8894745 0.9246467 0.9416337 0.9733080 0.9949790 0.9992941 1.0328617 1.0398717 1.0933707 1.1466015 1.1518965 1.2144315 1.2589295 1.3063422 1.3287523 1.3366448 1.3432822 1.3961287 1.4197036 1.4805230 1.4989007 1.5705968 1.5956688 1.6188400 1.6377006 1.6638680 1.6773329 1.6876079 1.6899915 1.7850454 1.7911521 1.8026105 1.8225094 1.8367315 1.8581039 1.9405080 1.9572671 1.9950398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1572.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 835.326 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.661 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.39286 0.42857 0.41667 783 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4844110 -3.4840640 -3.4791463 -3.4788041 -3.4727851 -3.4727097 -2.0986059 -2.0985768 -2.0981984 -2.0981832 -2.0980015 -2.0979816 -2.0978143 -2.0978052 -2.0964943 -2.0964772 -2.0817379 -2.0814052 -1.3103492 -1.3078871 -0.7767909 -0.7751251 -0.7675789 -0.7656150 -0.7542196 -0.7516576 -0.3123337 -0.3039871 0.0016887 0.0094633 0.0651750 0.0657071 0.0953705 0.0955695 0.1066853 0.1164675 0.2388934 0.2405277 0.2722803 0.2757725 0.2977788 0.3060842 0.3136894 0.3308889 0.3629392 0.3775122 0.4071754 0.4099745 0.4654488 0.4773940 0.7700879 0.7744363 0.8281622 0.8340424 0.8640274 0.8795910 0.9217975 0.9409997 0.9722243 0.9959128 0.9998350 1.0326504 1.0402698 1.1061192 1.1341706 1.1505971 1.2095858 1.2552173 1.3146880 1.3322222 1.3402880 1.3525240 1.4129922 1.4404066 1.4792532 1.4877016 1.5475151 1.5907585 1.6235420 1.6427626 1.6576005 1.6757823 1.6794278 1.6899693 1.7693759 1.7813730 1.8125599 1.8196058 1.8344540 1.8577832 1.9116020 1.9582193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 558.031 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.961 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.39286 0.42857 0.50000 784 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844113 -3.4840640 -3.4791467 -3.4788037 -3.4727850 -3.4727105 -2.0986075 -2.0985836 -2.0981998 -2.0981777 -2.0980150 -2.0979707 -2.0978189 -2.0978120 -2.0965093 -2.0964939 -2.0817380 -2.0814050 -1.3103494 -1.3078870 -0.7768006 -0.7751298 -0.7675725 -0.7656161 -0.7542138 -0.7516563 -0.3123011 -0.3039967 0.0014977 0.0093800 0.0651806 0.0657019 0.0954830 0.0958043 0.1065047 0.1165466 0.2388955 0.2405357 0.2722810 0.2758950 0.2978278 0.3060174 0.3136563 0.3309275 0.3629327 0.3775140 0.4071644 0.4098232 0.4654412 0.4773571 0.7731454 0.7756405 0.8288950 0.8342061 0.8612472 0.8752877 0.9209427 0.9407375 0.9718673 0.9956617 1.0005657 1.0325703 1.0403940 1.1180135 1.1218821 1.1506377 1.2079695 1.2538530 1.3187254 1.3301198 1.3415584 1.3585309 1.4318358 1.4324628 1.4849233 1.4861493 1.5321431 1.5892162 1.6263483 1.6473448 1.6493316 1.6770645 1.6777841 1.6909887 1.7647933 1.7725607 1.8095284 1.8268153 1.8371242 1.8608984 1.8956140 1.9578747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 692.254 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.531 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.39286 0.46429 0.00000 785 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843775 -3.4842028 -3.4790121 -3.4788400 -3.4727669 -3.4727283 -2.0985867 -2.0985762 -2.0981973 -2.0981946 -2.0980243 -2.0980132 -2.0977979 -2.0977905 -2.0964980 -2.0964850 -2.0815910 -2.0814223 -1.3098782 -1.3086397 -0.7763607 -0.7755359 -0.7672495 -0.7661749 -0.7537542 -0.7524200 -0.3094567 -0.3049437 0.0051304 0.0082494 0.0659171 0.0662326 0.0910786 0.0923261 0.1109331 0.1141384 0.2394906 0.2403574 0.2772940 0.2781665 0.2975086 0.3020510 0.3167703 0.3251263 0.3669397 0.3758789 0.4031353 0.4045607 0.4673134 0.4735416 0.7497506 0.7510466 0.8251035 0.8306162 0.9111999 0.9124054 0.9409533 0.9453449 0.9892762 0.9908908 1.0052768 1.0249067 1.0430640 1.0556642 1.1542418 1.1752240 1.2626157 1.2745909 1.2794129 1.2828014 1.3005735 1.3263347 1.3765633 1.3805434 1.4898504 1.5293759 1.5857241 1.5914789 1.6127649 1.6155657 1.6719363 1.6989434 1.7413788 1.7475728 1.7507014 1.7847949 1.7953419 1.8296344 1.9114428 1.9261496 1.9513167 1.9733928 1.9757741 1.9981940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 574.500 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.573 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.39286 0.46429 0.08333 786 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843778 -3.4842021 -3.4790124 -3.4788398 -3.4727660 -3.4727291 -2.0985918 -2.0985800 -2.0981977 -2.0981934 -2.0980176 -2.0980086 -2.0978025 -2.0977924 -2.0964943 -2.0964896 -2.0815908 -2.0814226 -1.3098780 -1.3086397 -0.7763698 -0.7755419 -0.7672456 -0.7661722 -0.7537491 -0.7524162 -0.3094344 -0.3049416 0.0049571 0.0081447 0.0659252 0.0662339 0.0912525 0.0923950 0.1108484 0.1142011 0.2394932 0.2403583 0.2773042 0.2783365 0.2975251 0.3020001 0.3167503 0.3251582 0.3669294 0.3758748 0.4031100 0.4044556 0.4673032 0.4735197 0.7507690 0.7524475 0.8253386 0.8307178 0.9079166 0.9113622 0.9405808 0.9428066 0.9889528 0.9926924 1.0044210 1.0248299 1.0435015 1.0584011 1.1529791 1.1718201 1.2611248 1.2685532 1.2814916 1.2929613 1.3016484 1.3301869 1.3780157 1.3832746 1.4904393 1.5280647 1.5833178 1.5921451 1.6128554 1.6160733 1.6693962 1.6946558 1.7310106 1.7383652 1.7630700 1.7878561 1.7981135 1.8326359 1.9033371 1.9141913 1.9469062 1.9749492 1.9805517 1.9975283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4018.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1562.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 598.517 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.861 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.39286 0.46429 0.16667 787 MATRIX SIZE 945 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843774 -3.4842024 -3.4790124 -3.4788403 -3.4727665 -3.4727297 -2.0985921 -2.0985746 -2.0982066 -2.0981960 -2.0980249 -2.0980091 -2.0978111 -2.0978042 -2.0965034 -2.0964981 -2.0815908 -2.0814228 -1.3098780 -1.3086398 -0.7763928 -0.7755603 -0.7672314 -0.7661694 -0.7537345 -0.7524084 -0.3093729 -0.3049366 0.0044883 0.0078580 0.0659450 0.0662386 0.0917225 0.0925836 0.1106306 0.1143577 0.2394984 0.2403648 0.2773701 0.2787568 0.2975718 0.3018459 0.3166961 0.3252471 0.3669037 0.3758537 0.4030433 0.4041716 0.4672832 0.4734459 0.7538846 0.7562721 0.8260068 0.8309868 0.8995388 0.9067613 0.9371784 0.9404404 0.9876811 0.9966527 1.0023415 1.0249939 1.0452566 1.0649773 1.1499174 1.1633327 1.2495137 1.2684999 1.2898868 1.3001620 1.3150755 1.3375956 1.3825892 1.3915059 1.4919328 1.5240453 1.5777972 1.5906789 1.6143432 1.6165553 1.6658068 1.6850090 1.7123760 1.7240101 1.7775191 1.7953837 1.8022318 1.8366350 1.8830710 1.8888716 1.9436991 1.9759537 1.9857219 1.9927850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 574.500 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.312 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.39286 0.46429 0.25000 788 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843769 -3.4842020 -3.4790124 -3.4788401 -3.4727667 -3.4727292 -2.0985866 -2.0985712 -2.0982080 -2.0981961 -2.0980116 -2.0980047 -2.0978103 -2.0978006 -2.0965071 -2.0965016 -2.0815906 -2.0814229 -1.3098777 -1.3086394 -0.7764232 -0.7755836 -0.7672097 -0.7661645 -0.7537140 -0.7523968 -0.3092876 -0.3049305 0.0038566 0.0074693 0.0659741 0.0662432 0.0923569 0.0928433 0.1103549 0.1145486 0.2395076 0.2403742 0.2775045 0.2792902 0.2976538 0.3016236 0.3166309 0.3253682 0.3668710 0.3758315 0.4029553 0.4037824 0.4672565 0.4733502 0.7588270 0.7617954 0.8270064 0.8313631 0.8882090 0.8978005 0.9332904 0.9402313 0.9855551 0.9980450 1.0024590 1.0258525 1.0478337 1.0733925 1.1460970 1.1529728 1.2385770 1.2629205 1.3010359 1.3131842 1.3300038 1.3463095 1.3912089 1.4048440 1.4934930 1.5171394 1.5686276 1.5842955 1.6168202 1.6188408 1.6658608 1.6758166 1.6949516 1.7035849 1.7934783 1.7997529 1.8005735 1.8328352 1.8628413 1.8697378 1.9418883 1.9610109 1.9934119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1582.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 567.555 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.723 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.39286 0.46429 0.33333 789 MATRIX SIZE 943 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843771 -3.4842021 -3.4790122 -3.4788401 -3.4727667 -3.4727294 -2.0985867 -2.0985694 -2.0982063 -2.0981954 -2.0980075 -2.0980033 -2.0978139 -2.0978101 -2.0965059 -2.0964996 -2.0815904 -2.0814230 -1.3098773 -1.3086393 -0.7764542 -0.7756066 -0.7671883 -0.7661589 -0.7536948 -0.7523851 -0.3092015 -0.3049251 0.0032338 0.0070830 0.0660034 0.0662438 0.0929812 0.0931054 0.1100966 0.1147188 0.2395164 0.2403845 0.2776656 0.2798013 0.2977494 0.3013778 0.3165699 0.3254834 0.3668365 0.3758081 0.4028643 0.4033932 0.4672276 0.4732539 0.7647586 0.7678285 0.8281586 0.8317595 0.8767391 0.8864891 0.9318449 0.9400887 0.9834375 0.9952169 1.0059813 1.0270322 1.0502369 1.0825187 1.1393127 1.1457560 1.2303067 1.2565086 1.3110634 1.3226457 1.3448300 1.3557261 1.4043628 1.4221914 1.4933581 1.5082568 1.5537143 1.5758816 1.6184107 1.6257390 1.6652187 1.6717471 1.6816779 1.6855407 1.7855663 1.7892886 1.8159404 1.8274685 1.8484271 1.8660307 1.9365190 1.9431483 1.9981419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1735.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 910.642 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.661 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.39286 0.46429 0.41667 790 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4843770 -3.4842022 -3.4790121 -3.4788398 -3.4727661 -3.4727282 -2.0985788 -2.0985676 -2.0982129 -2.0981914 -2.0980066 -2.0979859 -2.0978166 -2.0978120 -2.0964936 -2.0964810 -2.0815902 -2.0814228 -1.3098771 -1.3086389 -0.7764761 -0.7756229 -0.7671713 -0.7661527 -0.7536803 -0.7523772 -0.3091380 -0.3049217 0.0027838 0.0068018 0.0660269 0.0662433 0.0932989 0.0934329 0.1099158 0.1148333 0.2395235 0.2403923 0.2777948 0.2801690 0.2978400 0.3011811 0.3165294 0.3255676 0.3668148 0.3757933 0.4028010 0.4031089 0.4672102 0.4731879 0.7701348 0.7725495 0.8292036 0.8321136 0.8680940 0.8768223 0.9317807 0.9398219 0.9820910 0.9927640 1.0085275 1.0279579 1.0518416 1.0910046 1.1300759 1.1433636 1.2252187 1.2520928 1.3183576 1.3252576 1.3548012 1.3656855 1.4204191 1.4378587 1.4898674 1.5027010 1.5344132 1.5696438 1.6209700 1.6335679 1.6570698 1.6679300 1.6749206 1.6821989 1.7702124 1.7753226 1.8248283 1.8297211 1.8490048 1.8657337 1.9154718 1.9408773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6921.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1730.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1153.589 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.228 Mflops TIME HAMILT (CPU) = 2.0, HNS = 0.8, HORB = 0.0, DIAG = 1.6 K= 0.39286 0.46429 0.50000 791 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843761 -3.4842021 -3.4790120 -3.4788401 -3.4727655 -3.4727284 -2.0985771 -2.0985673 -2.0982017 -2.0981907 -2.0980163 -2.0979884 -2.0978216 -2.0977986 -2.0964930 -2.0964751 -2.0815902 -2.0814227 -1.3098771 -1.3086388 -0.7764837 -0.7756301 -0.7671650 -0.7661502 -0.7536738 -0.7523744 -0.3091143 -0.3049204 0.0026208 0.0066994 0.0660360 0.0662426 0.0933705 0.0935968 0.1098513 0.1148732 0.2395255 0.2403956 0.2778457 0.2803031 0.2978786 0.3011045 0.3165157 0.3256004 0.3668020 0.3757841 0.4027736 0.4030049 0.4672020 0.4731648 0.7725578 0.7742115 0.8296638 0.8322807 0.8648528 0.8728942 0.9319437 0.9396426 0.9816689 0.9918138 1.0094151 1.0282941 1.0524046 1.0951616 1.1255399 1.1426726 1.2235125 1.2505394 1.3217701 1.3248738 1.3572086 1.3708165 1.4338318 1.4380039 1.4909356 1.5011892 1.5221283 1.5674414 1.6224001 1.6390034 1.6496739 1.6651024 1.6759575 1.6821852 1.7645746 1.7681298 1.8237691 1.8322627 1.8554421 1.8668315 1.9033366 1.9403658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7010.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1789.856 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1001.467 Mflops Seclr4(Backtransform (CPU)) : 0.040 534.682 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 1.7 K= 0.39286 0.50000 0.00000 792 MATRIX SIZE 944 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4843076 -3.4843076 -3.4789097 -3.4789097 -3.4727480 -3.4727480 -2.0985761 -2.0985761 -2.0981989 -2.0981989 -2.0980365 -2.0980365 -2.0977976 -2.0977976 -2.0965012 -2.0965012 -2.0814848 -2.0814848 -1.3093064 -1.3093064 -0.7759779 -0.7759779 -0.7667353 -0.7667353 -0.7531202 -0.7531202 -0.3068174 -0.3068174 0.0064070 0.0064070 0.0662784 0.0662784 0.0911875 0.0911875 0.1127043 0.1127043 0.2400018 0.2400018 0.2796038 0.2796038 0.2987576 0.2987576 0.3204658 0.3204658 0.3718908 0.3718908 0.4017610 0.4017610 0.4700269 0.4700269 0.7504884 0.7504884 0.8283289 0.8283289 0.9133161 0.9133161 0.9409738 0.9409738 0.9946232 0.9946232 1.0133717 1.0133717 1.0484652 1.0484652 1.1637065 1.1637065 1.2716492 1.2716492 1.2874847 1.2874847 1.3031185 1.3031185 1.3881583 1.3881583 1.5130686 1.5130686 1.5758084 1.5758084 1.6120982 1.6120982 1.6893333 1.6893333 1.7402752 1.7402752 1.7779416 1.7779416 1.8045895 1.8045895 1.9298288 1.9298288 1.9613550 1.9613550 1.9896063 1.9896063 1.9967363 1.9967363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1767.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 988.790 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.646 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.39286 0.50000 0.08333 793 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843075 -3.4843075 -3.4789095 -3.4789095 -3.4727475 -3.4727475 -2.0985735 -2.0985735 -2.0981957 -2.0981957 -2.0980207 -2.0980207 -2.0977955 -2.0977955 -2.0964870 -2.0964870 -2.0814846 -2.0814846 -1.3093063 -1.3093063 -0.7759842 -0.7759842 -0.7667309 -0.7667309 -0.7531153 -0.7531153 -0.3068046 -0.3068046 0.0062701 0.0062701 0.0662853 0.0662853 0.0912936 0.0912936 0.1127014 0.1127014 0.2400042 0.2400042 0.2797055 0.2797055 0.2987350 0.2987350 0.3204755 0.3204755 0.3718809 0.3718809 0.4017050 0.4017050 0.4700128 0.4700128 0.7516741 0.7516741 0.8284467 0.8284467 0.9111470 0.9111470 0.9396792 0.9396792 0.9951285 0.9951285 1.0130210 1.0130210 1.0502706 1.0502706 1.1611770 1.1611770 1.2714099 1.2714099 1.2851373 1.2851373 1.3108631 1.3108631 1.3900250 1.3900250 1.5130117 1.5130117 1.5743995 1.5743995 1.6130126 1.6130126 1.6854892 1.6854892 1.7327512 1.7327512 1.7833716 1.7833716 1.8077588 1.8077588 1.9168418 1.9168418 1.9623837 1.9623837 1.9894439 1.9894439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1661.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 946.534 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.646 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.8 K= 0.39286 0.50000 0.16667 794 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843068 -3.4843068 -3.4789095 -3.4789095 -3.4727480 -3.4727480 -2.0985667 -2.0985667 -2.0981954 -2.0981954 -2.0980180 -2.0980180 -2.0978032 -2.0978032 -2.0965002 -2.0965002 -2.0814848 -2.0814848 -1.3093061 -1.3093061 -0.7760037 -0.7760037 -0.7667229 -0.7667229 -0.7531030 -0.7531030 -0.3067708 -0.3067708 0.0058979 0.0058979 0.0663031 0.0663031 0.0915820 0.0915820 0.1126925 0.1126925 0.2400081 0.2400081 0.2799809 0.2799809 0.2986686 0.2986686 0.3204996 0.3204996 0.3718465 0.3718465 0.4015496 0.4015496 0.4699709 0.4699709 0.7550787 0.7550787 0.8287775 0.8287775 0.9042999 0.9042999 0.9375437 0.9375437 0.9952073 0.9952073 1.0131205 1.0131205 1.0547833 1.0547833 1.1549476 1.1549476 1.2631560 1.2631560 1.2937165 1.2937165 1.3239712 1.3239712 1.3955726 1.3955726 1.5127478 1.5127478 1.5698940 1.5698940 1.6152824 1.6152824 1.6776310 1.6776310 1.7160051 1.7160051 1.7940530 1.7940530 1.8130325 1.8130325 1.8917179 1.8917179 1.9576819 1.9576819 1.9947769 1.9947769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 832.666 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.228 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.39286 0.50000 0.25000 795 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843070 -3.4843070 -3.4789094 -3.4789094 -3.4727480 -3.4727480 -2.0985675 -2.0985675 -2.0981942 -2.0981942 -2.0980117 -2.0980117 -2.0978064 -2.0978064 -2.0964990 -2.0964990 -2.0814847 -2.0814847 -1.3093059 -1.3093059 -0.7760302 -0.7760302 -0.7667104 -0.7667104 -0.7530871 -0.7530871 -0.3067244 -0.3067244 0.0053933 0.0053933 0.0663260 0.0663260 0.0919719 0.0919719 0.1126794 0.1126794 0.2400137 0.2400137 0.2803594 0.2803594 0.2985709 0.2985709 0.3205344 0.3205344 0.3718026 0.3718026 0.4013370 0.4013370 0.4699117 0.4699117 0.7602014 0.7602014 0.8292751 0.8292751 0.8936236 0.8936236 0.9366052 0.9366052 0.9934884 0.9934884 1.0147864 1.0147864 1.0603646 1.0603646 1.1475264 1.1475264 1.2533001 1.2533001 1.3061303 1.3061303 1.3388832 1.3388832 1.4046999 1.4046999 1.5120181 1.5120181 1.5614412 1.5614412 1.6183561 1.6183561 1.6714413 1.6714413 1.6970129 1.6970129 1.7984246 1.7984246 1.8178287 1.8178287 1.8709494 1.8709494 1.9476051 1.9476051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 696.450 Mflops Seclr4(Backtransform (CPU)) : 0.100 202.364 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.39286 0.50000 0.33333 796 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843066 -3.4843066 -3.4789098 -3.4789098 -3.4727475 -3.4727475 -2.0985656 -2.0985656 -2.0982081 -2.0982081 -2.0979982 -2.0979982 -2.0978057 -2.0978057 -2.0964993 -2.0964993 -2.0814846 -2.0814846 -1.3093057 -1.3093057 -0.7760576 -0.7760576 -0.7666978 -0.7666978 -0.7530705 -0.7530705 -0.3066778 -0.3066778 0.0048946 0.0048946 0.0663486 0.0663486 0.0923580 0.0923580 0.1126653 0.1126653 0.2400204 0.2400204 0.2807421 0.2807421 0.2984697 0.2984697 0.3205707 0.3205707 0.3717556 0.3717556 0.4011255 0.4011255 0.4698540 0.4698540 0.7660638 0.7660638 0.8298790 0.8298790 0.8819678 0.8819678 0.9367621 0.9367621 0.9908711 0.9908711 1.0170676 1.0170676 1.0656788 1.0656788 1.1407391 1.1407391 1.2454192 1.2454192 1.3153884 1.3153884 1.3543576 1.3543576 1.4171344 1.4171344 1.5101930 1.5101930 1.5491807 1.5491807 1.6224514 1.6224514 1.6678373 1.6678373 1.6812626 1.6812626 1.7868667 1.7868667 1.8255989 1.8255989 1.8630631 1.8630631 1.9358947 1.9358947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 696.450 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.737 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.39286 0.50000 0.41667 797 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843067 -3.4843067 -3.4789098 -3.4789098 -3.4727467 -3.4727467 -2.0985639 -2.0985639 -2.0982087 -2.0982087 -2.0979932 -2.0979932 -2.0978109 -2.0978109 -2.0964837 -2.0964837 -2.0814844 -2.0814844 -1.3093053 -1.3093053 -0.7760768 -0.7760768 -0.7666855 -0.7666855 -0.7530595 -0.7530595 -0.3066438 -0.3066438 0.0045325 0.0045325 0.0663640 0.0663640 0.0926382 0.0926382 0.1126549 0.1126549 0.2400254 0.2400254 0.2810278 0.2810278 0.2983936 0.2983936 0.3205994 0.3205994 0.3717228 0.3717228 0.4009685 0.4009685 0.4698136 0.4698136 0.7710128 0.7710128 0.8304542 0.8304542 0.8727365 0.8727365 0.9372657 0.9372657 0.9887388 0.9887388 1.0188165 1.0188165 1.0695890 1.0695890 1.1358823 1.1358823 1.2404463 1.2404463 1.3204441 1.3204441 1.3660545 1.3660545 1.4309962 1.4309962 1.5061543 1.5061543 1.5374614 1.5374614 1.6272579 1.6272579 1.6606468 1.6606468 1.6764642 1.6764642 1.7720423 1.7720423 1.8303806 1.8303806 1.8649647 1.8649647 1.9253292 1.9253292 1.9993665 1.9993665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 948 allocate HS 6.9 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 948 128 allocate hpanel 0.9 MB dimensions 948 128 allocate spanelus 0.9 MB dimensions 948 128 allocate slen 0.9 MB dimensions 948 128 allocate x2 0.9 MB dimensions 948 128 allocate legendre 12.0 MB dimensions 948 13 128 allocate al,bl (row) 0.3 MB dimensions 948 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 948 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3549.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1638.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 705.566 Mflops Seclr4(Backtransform (CPU)) : 0.090 234.662 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.39286 0.50000 0.50000 798 MATRIX SIZE 948 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4843073 -3.4843073 -3.4789102 -3.4789102 -3.4727477 -3.4727477 -2.0985725 -2.0985725 -2.0982109 -2.0982109 -2.0980209 -2.0980209 -2.0978255 -2.0978255 -2.0964957 -2.0964957 -2.0814845 -2.0814845 -1.3093058 -1.3093058 -0.7760855 -0.7760855 -0.7666850 -0.7666850 -0.7530567 -0.7530567 -0.3066315 -0.3066315 0.0043998 0.0043998 0.0663684 0.0663684 0.0927395 0.0927395 0.1126503 0.1126503 0.2400261 0.2400261 0.2811323 0.2811323 0.2983594 0.2983594 0.3206065 0.3206065 0.3717024 0.3717024 0.4009055 0.4009055 0.4697944 0.4697944 0.7730081 0.7730081 0.8307140 0.8307140 0.8691305 0.8691305 0.9374978 0.9374978 0.9879198 0.9879198 1.0194225 1.0194225 1.0710434 1.0710434 1.1340810 1.1340810 1.2387487 1.2387487 1.3220124 1.3220124 1.3702668 1.3702668 1.4382740 1.4382740 1.5026945 1.5026945 1.5329061 1.5329061 1.6298893 1.6298893 1.6559615 1.6559615 1.6767640 1.6767640 1.7656841 1.7656841 1.8314626 1.8314626 1.8675514 1.8675514 1.9205614 1.9205614 1.9979879 1.9979879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1557.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 824.738 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.686 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.1 K= 0.42857 0.42857 0.00000 799 MATRIX SIZE 944 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4844443 -3.4842097 -3.4790069 -3.4787775 -3.4727733 -3.4727209 -2.0985846 -2.0985740 -2.0982278 -2.0982080 -2.0980403 -2.0980332 -2.0978017 -2.0977939 -2.0964907 -2.0964741 -2.0815802 -2.0813547 -1.3101698 -1.3085127 -0.7766111 -0.7754984 -0.7674042 -0.7659249 -0.7540799 -0.7522670 -0.3095873 -0.3035237 0.0040527 0.0082334 0.0664916 0.0668616 0.0896397 0.0913563 0.1110164 0.1153954 0.2395354 0.2407141 0.2787571 0.2799759 0.2977280 0.3079062 0.3091833 0.3253144 0.3646786 0.3783230 0.4002763 0.4014682 0.4645503 0.4730690 0.7492728 0.7512265 0.8253017 0.8327402 0.9106095 0.9114189 0.9516917 0.9587560 0.9793032 0.9857270 0.9994222 1.0271779 1.0419487 1.0583905 1.1536570 1.1898224 1.2531750 1.2724571 1.2772883 1.2919836 1.3086539 1.3257865 1.3693676 1.3789107 1.4850807 1.5390671 1.5916659 1.6090962 1.6148571 1.6215663 1.6613757 1.6870051 1.7370287 1.7415603 1.7509066 1.7764667 1.7799388 1.8678619 1.8704385 1.9266621 1.9463661 1.9695073 1.9745675 1.9977956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 581.162 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.189 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.42857 0.42857 0.08333 800 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844444 -3.4842093 -3.4790067 -3.4787763 -3.4727725 -3.4727231 -2.0985810 -2.0985725 -2.0982138 -2.0982027 -2.0980457 -2.0980135 -2.0978080 -2.0977964 -2.0965015 -2.0964941 -2.0815801 -2.0813548 -1.3101697 -1.3085124 -0.7766185 -0.7755013 -0.7674013 -0.7659256 -0.7540734 -0.7522640 -0.3095622 -0.3035259 0.0038796 0.0081596 0.0664896 0.0668458 0.0898279 0.0913969 0.1109050 0.1154757 0.2395384 0.2407183 0.2787334 0.2802060 0.2977613 0.3078936 0.3090760 0.3253548 0.3646782 0.3783283 0.4002749 0.4013557 0.4645458 0.4730485 0.7501958 0.7526221 0.8255928 0.8329011 0.9060683 0.9112871 0.9506720 0.9547013 0.9798682 0.9882599 0.9995034 1.0289395 1.0413746 1.0606395 1.1525061 1.1859937 1.2438471 1.2757930 1.2890508 1.2952395 1.3022214 1.3350371 1.3689874 1.3810198 1.4857242 1.5371605 1.5894814 1.6112585 1.6124770 1.6218537 1.6600368 1.6840526 1.7255559 1.7435591 1.7488837 1.7837751 1.7838952 1.8671592 1.8709441 1.9132580 1.9361628 1.9749451 1.9778585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1607.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 667.383 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.312 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.4 K= 0.42857 0.42857 0.16667 801 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844444 -3.4842089 -3.4790066 -3.4787761 -3.4727720 -3.4727232 -2.0985924 -2.0985684 -2.0982130 -2.0982010 -2.0980284 -2.0979972 -2.0978072 -2.0977927 -2.0965034 -2.0965002 -2.0815796 -2.0813550 -1.3101694 -1.3085122 -0.7766421 -0.7755160 -0.7673858 -0.7659255 -0.7540565 -0.7522539 -0.3094908 -0.3035324 0.0034114 0.0079590 0.0664846 0.0668075 0.0903362 0.0915088 0.1106149 0.1156747 0.2395476 0.2407251 0.2787348 0.2807590 0.2978598 0.3078948 0.3087733 0.3254551 0.3646756 0.3783354 0.4002732 0.4010452 0.4645473 0.4729786 0.7530739 0.7564238 0.8264079 0.8333516 0.8967635 0.9073119 0.9464314 0.9481114 0.9812197 0.9931488 0.9998841 1.0330207 1.0402725 1.0666694 1.1498416 1.1758986 1.2305497 1.2789513 1.2981497 1.3036458 1.3111197 1.3501669 1.3677884 1.3881846 1.4873872 1.5308661 1.5844300 1.6066009 1.6144587 1.6229482 1.6581796 1.6781451 1.7077650 1.7251974 1.7634355 1.7916884 1.7949457 1.8577115 1.8712057 1.8854202 1.9268770 1.9785109 1.9885380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1534.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 562.606 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.861 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.42857 0.42857 0.25000 802 MATRIX SIZE 945 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844443 -3.4842096 -3.4790072 -3.4787754 -3.4727726 -3.4727233 -2.0985961 -2.0985671 -2.0982231 -2.0981905 -2.0980124 -2.0980101 -2.0978167 -2.0978081 -2.0965106 -2.0965021 -2.0815796 -2.0813552 -1.3101692 -1.3085120 -0.7766752 -0.7755347 -0.7673647 -0.7659277 -0.7540330 -0.7522429 -0.3093925 -0.3035429 0.0027798 0.0076842 0.0664768 0.0667547 0.0910207 0.0916635 0.1102465 0.1159167 0.2395589 0.2407344 0.2788123 0.2814438 0.2980131 0.3078944 0.3083364 0.3255851 0.3646704 0.3783378 0.4002691 0.4006210 0.4645484 0.4728833 0.7577115 0.7618187 0.8275963 0.8339663 0.8851121 0.8991701 0.9391140 0.9449909 0.9826843 0.9966662 1.0015711 1.0374179 1.0392738 1.0755799 1.1469230 1.1620912 1.2197836 1.2709901 1.3146897 1.3156845 1.3260891 1.3654573 1.3675899 1.4019907 1.4893530 1.5191491 1.5757565 1.5999746 1.6159184 1.6248709 1.6589952 1.6752528 1.6905986 1.7015241 1.7838100 1.7966452 1.8022321 1.8356174 1.8563648 1.8687694 1.9307016 1.9674737 1.9949576 1.9973452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3967.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1572.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 613.803 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.874 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.42857 0.42857 0.33333 803 MATRIX SIZE 941 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844427 -3.4842095 -3.4790071 -3.4787756 -3.4727728 -3.4727219 -2.0985952 -2.0985650 -2.0982171 -2.0981894 -2.0980091 -2.0979826 -2.0978117 -2.0978037 -2.0965118 -2.0964968 -2.0815794 -2.0813552 -1.3101692 -1.3085112 -0.7767069 -0.7755561 -0.7673423 -0.7659266 -0.7540070 -0.7522310 -0.3092926 -0.3035540 0.0021595 0.0074110 0.0664698 0.0667051 0.0916943 0.0918215 0.1099032 0.1161307 0.2395712 0.2407455 0.2789324 0.2820883 0.2982003 0.3078839 0.3079010 0.3257128 0.3646706 0.3783351 0.4001981 0.4002696 0.4645538 0.4727896 0.7633723 0.7676099 0.8289494 0.8346033 0.8738052 0.8884794 0.9346570 0.9421796 0.9838564 0.9974618 1.0049118 1.0385870 1.0408731 1.0867995 1.1446021 1.1466262 1.2122368 1.2631503 1.3263917 1.3323265 1.3382285 1.3616384 1.3873557 1.4222259 1.4908619 1.5025772 1.5605554 1.5947966 1.6178476 1.6274710 1.6624831 1.6760398 1.6763714 1.6803411 1.7905167 1.8032939 1.8099984 1.8134415 1.8360735 1.8640171 1.9376607 1.9383199 1.9982840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3482.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 577.476 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.094 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.42857 0.42857 0.41667 804 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844435 -3.4842098 -3.4790061 -3.4787757 -3.4727728 -3.4727211 -2.0985961 -2.0985802 -2.0982072 -2.0981802 -2.0980008 -2.0979866 -2.0978106 -2.0978074 -2.0965034 -2.0964778 -2.0815795 -2.0813550 -1.3101686 -1.3085112 -0.7767288 -0.7755734 -0.7673237 -0.7659268 -0.7539904 -0.7522219 -0.3092191 -0.3035631 0.0017096 0.0072110 0.0664653 0.0666677 0.0919385 0.0921808 0.1096641 0.1162746 0.2395801 0.2407529 0.2790363 0.2825440 0.2983453 0.3075354 0.3079126 0.3257958 0.3646737 0.3783381 0.3998852 0.4002720 0.4645563 0.4727228 0.7685750 0.7720035 0.8301661 0.8350688 0.8655157 0.8791013 0.9324952 0.9402520 0.9845747 0.9974588 1.0075349 1.0381599 1.0429417 1.0997381 1.1308554 1.1431886 1.2078310 1.2580681 1.3368543 1.3373487 1.3525975 1.3560739 1.4086676 1.4404888 1.4879750 1.4916070 1.5396878 1.5918651 1.6220718 1.6301902 1.6580279 1.6664337 1.6693402 1.6832877 1.7777102 1.7942094 1.8049983 1.8307053 1.8337737 1.8610000 1.9074221 1.9425921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 565.751 Mflops Seclr4(Backtransform (CPU)) : 0.040 510.234 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.42857 0.42857 0.50000 805 MATRIX SIZE 942 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4844435 -3.4842096 -3.4790069 -3.4787753 -3.4727715 -3.4727219 -2.0985968 -2.0985768 -2.0982076 -2.0981795 -2.0980205 -2.0979631 -2.0978210 -2.0978086 -2.0964996 -2.0964946 -2.0815793 -2.0813549 -1.3101685 -1.3085110 -0.7767370 -0.7755783 -0.7673184 -0.7659266 -0.7539836 -0.7522192 -0.3091920 -0.3035665 0.0015464 0.0071379 0.0664647 0.0666533 0.0919807 0.0923577 0.1095768 0.1163254 0.2395835 0.2407555 0.2790809 0.2827080 0.2984066 0.3074088 0.3079123 0.3258265 0.3646673 0.3783457 0.3997709 0.4002638 0.4645520 0.4727005 0.7709428 0.7734819 0.8307032 0.8352478 0.8624682 0.8752485 0.9318506 0.9395882 0.9848145 0.9974123 1.0084621 1.0380269 1.0436180 1.1110747 1.1185567 1.1427021 1.2063836 1.2563204 1.3379101 1.3445967 1.3507462 1.3579653 1.4245355 1.4394908 1.4883093 1.4917943 1.5256782 1.5909704 1.6254702 1.6315238 1.6494497 1.6626513 1.6745857 1.6833083 1.7733675 1.7846808 1.8050688 1.8302622 1.8460120 1.8658800 1.8871458 1.9436405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 983.898 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.417 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.42857 0.46429 0.00000 806 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844400 -3.4843220 -3.4788987 -3.4787832 -3.4727603 -3.4727340 -2.0985762 -2.0985713 -2.0982196 -2.0982111 -2.0980435 -2.0980294 -2.0977991 -2.0977955 -2.0964950 -2.0964866 -2.0814594 -2.0813461 -1.3098958 -1.3090623 -0.7764411 -0.7758703 -0.7670696 -0.7663006 -0.7537578 -0.7528310 -0.3069797 -0.3039095 0.0042542 0.0063638 0.0672976 0.0674666 0.0882990 0.0892671 0.1127885 0.1151162 0.2400291 0.2406568 0.2840006 0.2847853 0.2981579 0.3034587 0.3113835 0.3202652 0.3681746 0.3774881 0.3938921 0.3950650 0.4650845 0.4693794 0.7498095 0.7509532 0.8286158 0.8322488 0.9133548 0.9143613 0.9538196 0.9574238 0.9859795 0.9941186 0.9983520 1.0185320 1.0438627 1.0531452 1.1620962 1.1821892 1.2656732 1.2765365 1.2837798 1.2955094 1.2989346 1.3045096 1.3935118 1.3997996 1.5016000 1.5349159 1.5744078 1.5827512 1.6103310 1.6172075 1.6766089 1.6880995 1.7256397 1.7325919 1.7661265 1.7791538 1.7793407 1.8367815 1.9025823 1.9338483 1.9429619 1.9663050 1.9824831 1.9854425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 574.500 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.531 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.42857 0.46429 0.08333 807 MATRIX SIZE 942 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4844399 -3.4843220 -3.4788985 -3.4787826 -3.4727598 -3.4727345 -2.0985744 -2.0985632 -2.0982138 -2.0982049 -2.0980349 -2.0980331 -2.0977996 -2.0977961 -2.0964898 -2.0964843 -2.0814594 -2.0813460 -1.3098957 -1.3090621 -0.7764484 -0.7758743 -0.7670674 -0.7662995 -0.7537514 -0.7528260 -0.3069606 -0.3039046 0.0041183 0.0062832 0.0672881 0.0674478 0.0884221 0.0893063 0.1127408 0.1151535 0.2400319 0.2406584 0.2840272 0.2850320 0.2981687 0.3034028 0.3113355 0.3202851 0.3681712 0.3774874 0.3938252 0.3950592 0.4650843 0.4693674 0.7507864 0.7521399 0.8287927 0.8323939 0.9096257 0.9128649 0.9522063 0.9543980 0.9869497 0.9955599 0.9997677 1.0208556 1.0438431 1.0548554 1.1596893 1.1783287 1.2535532 1.2836533 1.2877920 1.2948871 1.2995581 1.3186515 1.3933844 1.4008858 1.5019098 1.5335059 1.5727973 1.5822165 1.6114774 1.6167459 1.6736218 1.6857135 1.7167446 1.7275266 1.7719700 1.7828383 1.7844504 1.8388309 1.9003087 1.9200607 1.9328549 1.9728365 1.9802380 1.9905118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1587.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 768.249 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.379 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.42857 0.46429 0.16667 808 MATRIX SIZE 944 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4844398 -3.4843216 -3.4788985 -3.4787828 -3.4727601 -3.4727353 -2.0985734 -2.0985601 -2.0982216 -2.0982048 -2.0980405 -2.0980312 -2.0978064 -2.0977960 -2.0965050 -2.0964978 -2.0814592 -2.0813462 -1.3098956 -1.3090622 -0.7764686 -0.7758916 -0.7670592 -0.7662999 -0.7537341 -0.7528136 -0.3069078 -0.3038927 0.0037480 0.0060642 0.0672617 0.0673973 0.0887544 0.0894124 0.1126163 0.1152465 0.2400398 0.2406623 0.2841712 0.2856285 0.2981993 0.3032403 0.3112111 0.3203370 0.3681600 0.3774768 0.3936386 0.3950407 0.4650766 0.4693279 0.7536727 0.7554604 0.8292979 0.8327938 0.9007253 0.9070025 0.9475864 0.9492010 0.9893732 0.9973733 1.0041673 1.0260572 1.0442222 1.0595949 1.1537656 1.1683786 1.2397326 1.2709763 1.3020335 1.3090323 1.3149953 1.3363167 1.3930629 1.4044591 1.5026408 1.5289927 1.5679978 1.5800690 1.6139451 1.6162086 1.6676953 1.6805835 1.6999482 1.7128475 1.7849530 1.7916702 1.7934757 1.8411895 1.8890432 1.8927174 1.9208372 1.9703451 1.9853022 1.9982998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 939 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 939 128 allocate hpanel 0.9 MB dimensions 939 128 allocate spanelus 0.9 MB dimensions 939 128 allocate slen 0.9 MB dimensions 939 128 allocate x2 0.9 MB dimensions 939 128 allocate legendre 11.9 MB dimensions 939 13 128 allocate al,bl (row) 0.3 MB dimensions 939 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 939 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4599.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1562.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 569.028 Mflops Seclr4(Backtransform (CPU)) : 0.110 186.364 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.42857 0.46429 0.25000 809 MATRIX SIZE 939 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4844393 -3.4843210 -3.4788981 -3.4787822 -3.4727594 -3.4727349 -2.0985758 -2.0985579 -2.0982130 -2.0981977 -2.0980193 -2.0980014 -2.0978029 -2.0977925 -2.0965054 -2.0964991 -2.0814590 -2.0813461 -1.3098951 -1.3090618 -0.7764955 -0.7759125 -0.7670455 -0.7662981 -0.7537101 -0.7527950 -0.3068346 -0.3038764 0.0032475 0.0057662 0.0672289 0.0673295 0.0892034 0.0895573 0.1124584 0.1153621 0.2400504 0.2406672 0.2844428 0.2863810 0.2982684 0.3029931 0.3110480 0.3204120 0.3681472 0.3774667 0.3933842 0.3950194 0.4650734 0.4692745 0.7581502 0.7603142 0.8300590 0.8333578 0.8891896 0.8972749 0.9424592 0.9450897 0.9921786 0.9988421 1.0092843 1.0311785 1.0456623 1.0668084 1.1467461 1.1552928 1.2287164 1.2594946 1.3200626 1.3214879 1.3349390 1.3550691 1.3931444 1.4117235 1.5032621 1.5207085 1.5592099 1.5758962 1.6156266 1.6180942 1.6636676 1.6767743 1.6825373 1.6931928 1.7974585 1.8004588 1.8027084 1.8342197 1.8631505 1.8784753 1.9180419 1.9541707 1.9932477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 636.463 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.437 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.42857 0.46429 0.33333 810 MATRIX SIZE 940 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4844389 -3.4843215 -3.4788981 -3.4787824 -3.4727598 -3.4727342 -2.0985788 -2.0985615 -2.0982141 -2.0981976 -2.0979999 -2.0979983 -2.0978064 -2.0978059 -2.0965041 -2.0964972 -2.0814588 -2.0813461 -1.3098949 -1.3090613 -0.7765230 -0.7759355 -0.7670327 -0.7662958 -0.7536865 -0.7527786 -0.3067610 -0.3038613 0.0027516 0.0054683 0.0671958 0.0672625 0.0896432 0.0897019 0.1123103 0.1154655 0.2400604 0.2406716 0.2847569 0.2871047 0.2983688 0.3026962 0.3108874 0.3204787 0.3681345 0.3774465 0.3931269 0.3949975 0.4650665 0.4692187 0.7634093 0.7656469 0.8309430 0.8339431 0.8777877 0.8861377 0.9392305 0.9416745 0.9945527 1.0000432 1.0134412 1.0344561 1.0481376 1.0758658 1.1396338 1.1421468 1.2208551 1.2508563 1.3332539 1.3358975 1.3515789 1.3709539 1.3974041 1.4240771 1.5024161 1.5093811 1.5451044 1.5711010 1.6179577 1.6222773 1.6618661 1.6669735 1.6739172 1.6769695 1.7942805 1.8010211 1.8201021 1.8231861 1.8450672 1.8739974 1.9198444 1.9324539 1.9927894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 941 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 941 128 allocate hpanel 0.9 MB dimensions 941 128 allocate spanelus 0.9 MB dimensions 941 128 allocate slen 0.9 MB dimensions 941 128 allocate x2 0.9 MB dimensions 941 128 allocate legendre 11.9 MB dimensions 941 13 128 allocate al,bl (row) 0.3 MB dimensions 941 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 941 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1572.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 572.672 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.158 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.42857 0.46429 0.41667 811 MATRIX SIZE 941 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4844387 -3.4843212 -3.4788993 -3.4787818 -3.4727595 -3.4727334 -2.0985697 -2.0985616 -2.0982257 -2.0981996 -2.0980142 -2.0979787 -2.0978177 -2.0978053 -2.0964991 -2.0964874 -2.0814589 -2.0813460 -1.3098949 -1.3090609 -0.7765449 -0.7759501 -0.7670220 -0.7662945 -0.7536685 -0.7527671 -0.3067065 -0.3038502 0.0023921 0.0052515 0.0671740 0.0672124 0.0898050 0.0899626 0.1122059 0.1155367 0.2400694 0.2406751 0.2850058 0.2876258 0.2984736 0.3024394 0.3107719 0.3205246 0.3681209 0.3774391 0.3929391 0.3949765 0.4650622 0.4691810 0.7680104 0.7699053 0.8317616 0.8344071 0.8692722 0.8771110 0.9376235 0.9393601 0.9961066 1.0008233 1.0160959 1.0359835 1.0505021 1.0853068 1.1281747 1.1366959 1.2161729 1.2455225 1.3412218 1.3472733 1.3612180 1.3764410 1.4121757 1.4380759 1.4940344 1.5050595 1.5270500 1.5676785 1.6221463 1.6281518 1.6523860 1.6538612 1.6701500 1.6778240 1.7843152 1.7927505 1.8157026 1.8310112 1.8521709 1.8719063 1.9076568 1.9235943 1.9896039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1547.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 575.457 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.692 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.42857 0.46429 0.50000 812 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844382 -3.4843212 -3.4788999 -3.4787815 -3.4727577 -3.4727333 -2.0985679 -2.0985591 -2.0982256 -2.0982086 -2.0980157 -2.0979506 -2.0978193 -2.0977949 -2.0964861 -2.0964686 -2.0814587 -2.0813457 -1.3098951 -1.3090605 -0.7765530 -0.7759555 -0.7670165 -0.7662897 -0.7536613 -0.7527633 -0.3066862 -0.3038463 0.0022615 0.0051723 0.0671692 0.0671941 0.0898434 0.0900782 0.1121683 0.1155622 0.2400723 0.2406765 0.2851051 0.2878160 0.2985248 0.3023347 0.3107307 0.3205447 0.3681153 0.3774431 0.3928711 0.3949682 0.4650601 0.4691718 0.7699682 0.7714989 0.8321340 0.8345956 0.8660756 0.8735691 0.9371958 0.9385175 0.9966443 1.0010979 1.0169899 1.0364218 1.0514518 1.0903743 1.1220815 1.1351241 1.2146299 1.2437179 1.3438484 1.3525674 1.3627006 1.3773592 1.4240159 1.4417380 1.4913613 1.5045257 1.5155272 1.5665015 1.6253603 1.6328449 1.6446024 1.6473380 1.6726639 1.6774669 1.7799829 1.7871245 1.8148692 1.8312569 1.8652529 1.8735898 1.8903226 1.9248157 1.9882018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1576.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 881.748 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.883 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 1.9 K= 0.42857 0.50000 0.00000 813 MATRIX SIZE 936 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4843986 -3.4843986 -3.4788233 -3.4788233 -3.4727464 -3.4727464 -2.0985554 -2.0985554 -2.0982036 -2.0982036 -2.0980225 -2.0980225 -2.0977933 -2.0977933 -2.0964709 -2.0964709 -2.0813806 -2.0813806 -1.3095256 -1.3095256 -0.7761836 -0.7761836 -0.7666929 -0.7666929 -0.7533353 -0.7533353 -0.3050649 -0.3050649 0.0050325 0.0050325 0.0676068 0.0676068 0.0881947 0.0881947 0.1142184 0.1142184 0.2404039 0.2404039 0.2865097 0.2865097 0.2997273 0.2997273 0.3153958 0.3153958 0.3732730 0.3732730 0.3922653 0.3922653 0.4667366 0.4667366 0.7504463 0.7504463 0.8308628 0.8308628 0.9153155 0.9153155 0.9543503 0.9543503 0.9928201 0.9928201 1.0078914 1.0078914 1.0476593 1.0476593 1.1718374 1.1718374 1.2799905 1.2799905 1.2863131 1.2863131 1.2951476 1.2951476 1.4071648 1.4071648 1.5219332 1.5219332 1.5654528 1.5654528 1.6130135 1.6130135 1.6891483 1.6891483 1.7195169 1.7195169 1.7783203 1.7783203 1.8030855 1.8030855 1.9342810 1.9342810 1.9473407 1.9473407 1.9757512 1.9757512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 938 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 938 128 allocate hpanel 0.9 MB dimensions 938 128 allocate spanelus 0.9 MB dimensions 938 128 allocate slen 0.9 MB dimensions 938 128 allocate x2 0.9 MB dimensions 938 128 allocate legendre 11.9 MB dimensions 938 13 128 allocate al,bl (row) 0.3 MB dimensions 938 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 938 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3438.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1618.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 705.379 Mflops Seclr4(Backtransform (CPU)) : 0.100 206.763 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.42857 0.50000 0.08333 814 MATRIX SIZE 938 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843987 -3.4843987 -3.4788233 -3.4788233 -3.4727470 -3.4727470 -2.0985553 -2.0985553 -2.0982040 -2.0982040 -2.0980325 -2.0980325 -2.0977961 -2.0977961 -2.0964824 -2.0964824 -2.0813807 -2.0813807 -1.3095255 -1.3095255 -0.7761904 -0.7761904 -0.7666930 -0.7666930 -0.7533297 -0.7533297 -0.3050533 -0.3050533 0.0049292 0.0049292 0.0675901 0.0675901 0.0882644 0.0882644 0.1142159 0.1142159 0.2404055 0.2404055 0.2866626 0.2866626 0.2996873 0.2996873 0.3153828 0.3153828 0.3732644 0.3732644 0.3922389 0.3922389 0.4667293 0.4667293 0.7514962 0.7514962 0.8309971 0.8309971 0.9125367 0.9125367 0.9523084 0.9523084 0.9935935 0.9935935 1.0101822 1.0101822 1.0485426 1.0485426 1.1684748 1.1684748 1.2681684 1.2681684 1.2944845 1.2944845 1.3055788 1.3055788 1.4075184 1.4075184 1.5216249 1.5216249 1.5642456 1.5642456 1.6134132 1.6134132 1.6856710 1.6856710 1.7139793 1.7139793 1.7828976 1.7828976 1.8064341 1.8064341 1.9218554 1.9218554 1.9457239 1.9457239 1.9804100 1.9804100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 692.254 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.573 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.42857 0.50000 0.16667 815 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843987 -3.4843987 -3.4788235 -3.4788235 -3.4727476 -3.4727476 -2.0985530 -2.0985530 -2.0982134 -2.0982134 -2.0980383 -2.0980383 -2.0978030 -2.0978030 -2.0964972 -2.0964972 -2.0813808 -2.0813808 -1.3095256 -1.3095256 -0.7762091 -0.7762091 -0.7666904 -0.7666904 -0.7533145 -0.7533145 -0.3050209 -0.3050209 0.0046488 0.0046488 0.0675460 0.0675460 0.0884531 0.0884531 0.1142086 0.1142086 0.2404108 0.2404108 0.2870856 0.2870856 0.2995737 0.2995737 0.3153550 0.3153550 0.3732376 0.3732376 0.3921656 0.3921656 0.4667081 0.4667081 0.7545135 0.7545135 0.8313786 0.8313786 0.9047371 0.9047371 0.9480027 0.9480027 0.9955431 0.9955431 1.0153034 1.0153034 1.0512480 1.0512480 1.1600201 1.1600201 1.2545655 1.2545655 1.3076334 1.3076334 1.3240933 1.3240933 1.4086931 1.4086931 1.5205795 1.5205795 1.5602859 1.5602859 1.6145714 1.6145714 1.6783588 1.6783588 1.7005846 1.7005846 1.7921992 1.7921992 1.8144707 1.8144707 1.8959681 1.8959681 1.9408766 1.9408766 1.9893591 1.9893591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1567.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 692.153 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.769 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.42857 0.50000 0.25000 816 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843980 -3.4843980 -3.4788235 -3.4788235 -3.4727473 -3.4727473 -2.0985516 -2.0985516 -2.0982113 -2.0982113 -2.0980256 -2.0980256 -2.0978016 -2.0978016 -2.0964992 -2.0964992 -2.0813808 -2.0813808 -1.3095253 -1.3095253 -0.7762339 -0.7762339 -0.7666848 -0.7666848 -0.7532925 -0.7532925 -0.3049760 -0.3049760 0.0042684 0.0042684 0.0674879 0.0674879 0.0887087 0.0887087 0.1141989 0.1141989 0.2404174 0.2404174 0.2876796 0.2876796 0.2994138 0.2994138 0.3153222 0.3153222 0.3732026 0.3732026 0.3920659 0.3920659 0.4666844 0.4666844 0.7590491 0.7590491 0.8319442 0.8319442 0.8937452 0.8937452 0.9438738 0.9438738 0.9979584 0.9979584 1.0205065 1.0205065 1.0557091 1.0557091 1.1494407 1.1494407 1.2432630 1.2432630 1.3227665 1.3227665 1.3445341 1.3445341 1.4113171 1.4113171 1.5183198 1.5183198 1.5529804 1.5529804 1.6167157 1.6167157 1.6717681 1.6717681 1.6844522 1.6844522 1.7990927 1.7990927 1.8227815 1.8227815 1.8721536 1.8721536 1.9328062 1.9328062 1.9969982 1.9969982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1557.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 950.545 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.417 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.42857 0.50000 0.33333 817 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843982 -3.4843982 -3.4788239 -3.4788239 -3.4727472 -3.4727472 -2.0985597 -2.0985597 -2.0982218 -2.0982218 -2.0980130 -2.0980130 -2.0978120 -2.0978120 -2.0965010 -2.0965010 -2.0813807 -2.0813807 -1.3095253 -1.3095253 -0.7762594 -0.7762594 -0.7666789 -0.7666789 -0.7532721 -0.7532721 -0.3049315 -0.3049315 0.0038898 0.0038898 0.0674303 0.0674303 0.0889599 0.0889599 0.1141883 0.1141883 0.2404234 0.2404234 0.2882930 0.2882930 0.2992299 0.2992299 0.3152852 0.3152852 0.3731659 0.3731659 0.3919646 0.3919646 0.4666564 0.4666564 0.7641901 0.7641901 0.8325863 0.8325863 0.8823514 0.8823514 0.9407845 0.9407845 1.0001273 1.0001273 1.0243970 1.0243970 1.0612179 1.0612179 1.1390938 1.1390938 1.2349157 1.2349157 1.3360364 1.3360364 1.3633251 1.3633251 1.4172214 1.4172214 1.5135558 1.5135558 1.5433739 1.5433739 1.6205811 1.6205811 1.6627155 1.6627155 1.6740948 1.6740948 1.7975055 1.7975055 1.8260397 1.8260397 1.8640129 1.8640129 1.9223608 1.9223608 1.9974254 1.9974254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1547.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 687.653 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.883 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.42857 0.50000 0.41667 818 MATRIX SIZE 936 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4843977 -3.4843977 -3.4788232 -3.4788232 -3.4727463 -3.4727463 -2.0985560 -2.0985560 -2.0982094 -2.0982094 -2.0979831 -2.0979831 -2.0978097 -2.0978097 -2.0964931 -2.0964931 -2.0813804 -2.0813804 -1.3095247 -1.3095247 -0.7762752 -0.7762752 -0.7666715 -0.7666715 -0.7532562 -0.7532562 -0.3048986 -0.3048986 0.0036148 0.0036148 0.0673907 0.0673907 0.0891429 0.0891429 0.1141820 0.1141820 0.2404290 0.2404290 0.2887602 0.2887602 0.2990863 0.2990863 0.3152636 0.3152636 0.3731430 0.3731430 0.3918953 0.3918953 0.4666406 0.4666406 0.7684932 0.7684932 0.8331620 0.8331620 0.8736013 0.8736013 0.9389235 0.9389235 1.0016038 1.0016038 1.0267120 1.0267120 1.0661975 1.0661975 1.1311635 1.1311635 1.2298458 1.2298458 1.3451826 1.3451826 1.3748073 1.3748073 1.4278534 1.4278534 1.5049110 1.5049110 1.5359272 1.5359272 1.6268556 1.6268556 1.6487354 1.6487354 1.6732219 1.6732219 1.7891235 1.7891235 1.8260852 1.8260852 1.8704662 1.8704662 1.9113182 1.9113182 1.9933742 1.9933742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 932 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4497.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1556.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 687.522 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.127 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.42857 0.50000 0.50000 819 MATRIX SIZE 932 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4843974 -3.4843974 -3.4788235 -3.4788235 -3.4727450 -3.4727450 -2.0985485 -2.0985485 -2.0982128 -2.0982128 -2.0979908 -2.0979908 -2.0978005 -2.0978005 -2.0964606 -2.0964606 -2.0813803 -2.0813803 -1.3095243 -1.3095243 -0.7762826 -0.7762826 -0.7666661 -0.7666661 -0.7532498 -0.7532498 -0.3048866 -0.3048866 0.0035145 0.0035145 0.0673764 0.0673764 0.0892091 0.0892091 0.1141787 0.1141787 0.2404314 0.2404314 0.2889366 0.2889366 0.2990308 0.2990308 0.3152578 0.3152578 0.3731345 0.3731345 0.3918695 0.3918695 0.4666405 0.4666405 0.7702119 0.7702119 0.8334096 0.8334096 0.8702669 0.8702669 0.9382972 0.9382972 1.0021205 1.0021205 1.0274993 1.0274993 1.0683087 1.0683087 1.1280691 1.1280691 1.2281383 1.2281383 1.3485155 1.3485155 1.3780369 1.3780369 1.4348613 1.4348613 1.4989434 1.4989434 1.5335457 1.5335457 1.6340930 1.6340930 1.6385436 1.6385436 1.6736378 1.6736378 1.7847297 1.7847297 1.8260476 1.8260476 1.8761226 1.8761226 1.9051284 1.9051284 1.9912746 1.9912746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1577.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 615.762 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.531 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.5 K= 0.46429 0.46429 0.00000 820 MATRIX SIZE 942 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4844655 -3.4844062 -3.4788180 -3.4787613 -3.4727527 -3.4727388 -2.0985715 -2.0985676 -2.0982362 -2.0982175 -2.0980434 -2.0980268 -2.0977954 -2.0977954 -2.0964831 -2.0964536 -2.0813666 -2.0813096 -1.3098253 -1.3094065 -0.7764057 -0.7761165 -0.7668784 -0.7664760 -0.7536718 -0.7531960 -0.3051174 -0.3035629 0.0039553 0.0050186 0.0680941 0.0681695 0.0866907 0.0872094 0.1142427 0.1154545 0.2403677 0.2406959 0.2893237 0.2899870 0.2991506 0.3053851 0.3071461 0.3154052 0.3707597 0.3788568 0.3851988 0.3887324 0.4643755 0.4665483 0.7501394 0.7507961 0.8308602 0.8326122 0.9163481 0.9170970 0.9614179 0.9636463 0.9846907 0.9891285 1.0028113 1.0134451 1.0443006 1.0494511 1.1703352 1.1830684 1.2622157 1.2743908 1.2854120 1.2886878 1.3028855 1.3042061 1.4173132 1.4228229 1.5128437 1.5365175 1.5571413 1.5588203 1.6120097 1.6165186 1.6830984 1.6857248 1.7066290 1.7204830 1.7728535 1.7760931 1.7908759 1.8357145 1.9052699 1.9373274 1.9403996 1.9588511 1.9656517 1.9761212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 945 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 945 128 allocate hpanel 0.9 MB dimensions 945 128 allocate spanelus 0.9 MB dimensions 945 128 allocate slen 0.9 MB dimensions 945 128 allocate x2 0.9 MB dimensions 945 128 allocate legendre 12.0 MB dimensions 945 13 128 allocate al,bl (row) 0.3 MB dimensions 945 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 945 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4688.381 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1592.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 571.173 Mflops Seclr4(Backtransform (CPU)) : 0.090 233.179 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.46429 0.46429 0.08333 821 MATRIX SIZE 945 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844658 -3.4844063 -3.4788180 -3.4787600 -3.4727532 -3.4727408 -2.0985706 -2.0985673 -2.0982268 -2.0982117 -2.0980562 -2.0980366 -2.0977991 -2.0977980 -2.0964981 -2.0964903 -2.0813667 -2.0813097 -1.3098252 -1.3094063 -0.7764126 -0.7761196 -0.7668811 -0.7664792 -0.7536653 -0.7531904 -0.3051027 -0.3035556 0.0038518 0.0049472 0.0680676 0.0681343 0.0867704 0.0872427 0.1142213 0.1154733 0.2403704 0.2406971 0.2894276 0.2902415 0.2991280 0.3053726 0.3070302 0.3154054 0.3707592 0.3788623 0.3851621 0.3887324 0.4643718 0.4665429 0.7510769 0.7518305 0.8310152 0.8327750 0.9126259 0.9146364 0.9582052 0.9596627 0.9883234 0.9922137 1.0046337 1.0162358 1.0441482 1.0503945 1.1670011 1.1790245 1.2504356 1.2690951 1.2937174 1.2989876 1.3081599 1.3122666 1.4167459 1.4228066 1.5130242 1.5351258 1.5557787 1.5585540 1.6124610 1.6159432 1.6766559 1.6868638 1.7001341 1.7158777 1.7785738 1.7805804 1.7943223 1.8379723 1.9042643 1.9235882 1.9280681 1.9565600 1.9720266 1.9809198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 944 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 944 128 allocate hpanel 0.9 MB dimensions 944 128 allocate spanelus 0.9 MB dimensions 944 128 allocate slen 0.9 MB dimensions 944 128 allocate x2 0.9 MB dimensions 944 128 allocate legendre 12.0 MB dimensions 944 13 128 allocate al,bl (row) 0.3 MB dimensions 944 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 944 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 1529.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 566.486 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.417 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 2.7 K= 0.46429 0.46429 0.16667 822 MATRIX SIZE 944 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844653 -3.4844064 -3.4788176 -3.4787600 -3.4727537 -3.4727409 -2.0985691 -2.0985477 -2.0982267 -2.0982088 -2.0980537 -2.0980438 -2.0977990 -2.0977978 -2.0965020 -2.0964935 -2.0813667 -2.0813098 -1.3098251 -1.3094061 -0.7764309 -0.7761351 -0.7668776 -0.7664812 -0.7536465 -0.7531741 -0.3050600 -0.3035344 0.0035732 0.0047540 0.0679969 0.0680445 0.0869837 0.0873330 0.1141657 0.1155179 0.2403777 0.2407022 0.2897635 0.2909006 0.2990702 0.3053751 0.3067043 0.3154055 0.3707576 0.3788647 0.3850644 0.3887324 0.4643753 0.4665247 0.7538182 0.7547750 0.8314555 0.8332273 0.9034566 0.9071669 0.9519674 0.9523246 0.9956788 0.9979687 1.0092339 1.0231348 1.0438856 1.0532340 1.1586337 1.1684618 1.2366698 1.2560955 1.3118659 1.3184780 1.3187225 1.3312289 1.4149635 1.4229110 1.5134419 1.5306235 1.5514414 1.5577169 1.6132177 1.6149729 1.6669722 1.6846549 1.6859998 1.7041552 1.7900120 1.7900584 1.8042075 1.8423933 1.8957758 1.9011733 1.9051595 1.9499430 1.9829307 1.9899358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 943 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 943 128 allocate hpanel 0.9 MB dimensions 943 128 allocate spanelus 0.9 MB dimensions 943 128 allocate slen 0.9 MB dimensions 943 128 allocate x2 0.9 MB dimensions 943 128 allocate legendre 12.0 MB dimensions 943 13 128 allocate al,bl (row) 0.3 MB dimensions 943 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 943 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4658.677 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1582.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 564.688 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.193 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.46429 0.46429 0.25000 823 MATRIX SIZE 943 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844651 -3.4844058 -3.4788181 -3.4787588 -3.4727533 -3.4727411 -2.0985656 -2.0985438 -2.0982285 -2.0982076 -2.0980304 -2.0980208 -2.0978076 -2.0978039 -2.0965059 -2.0964976 -2.0813664 -2.0813096 -1.3098252 -1.3094057 -0.7764572 -0.7761538 -0.7668721 -0.7664806 -0.7536213 -0.7531522 -0.3050014 -0.3035056 0.0031951 0.0044915 0.0679036 0.0679228 0.0872709 0.0874544 0.1140938 0.1155755 0.2403886 0.2407080 0.2902934 0.2917710 0.2990034 0.3053748 0.3062232 0.3154049 0.3707521 0.3788710 0.3849270 0.3887283 0.4643737 0.4665008 0.7579868 0.7591269 0.8321085 0.8338650 0.8917418 0.8964227 0.9458676 0.9458764 1.0030588 1.0038008 1.0145071 1.0314210 1.0436335 1.0581876 1.1482086 1.1543600 1.2260105 1.2449283 1.3299929 1.3321789 1.3423267 1.3542828 1.4116286 1.4238680 1.5137793 1.5222580 1.5433089 1.5563241 1.6132553 1.6151493 1.6592822 1.6703727 1.6808442 1.6892728 1.7982481 1.8001800 1.8195628 1.8397370 1.8668230 1.8910340 1.8962236 1.9391676 1.9919462 1.9994447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 935 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 935 128 allocate hpanel 0.9 MB dimensions 935 128 allocate spanelus 0.9 MB dimensions 935 128 allocate slen 0.9 MB dimensions 935 128 allocate x2 0.9 MB dimensions 935 128 allocate legendre 11.9 MB dimensions 935 13 128 allocate al,bl (row) 0.3 MB dimensions 935 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 935 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4541.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1542.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 886.071 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.257 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.46429 0.46429 0.33333 824 MATRIX SIZE 935 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844641 -3.4844046 -3.4788180 -3.4787588 -3.4727527 -3.4727400 -2.0985429 -2.0985421 -2.0982221 -2.0982047 -2.0980012 -2.0980007 -2.0978012 -2.0977993 -2.0964968 -2.0964919 -2.0813662 -2.0813094 -1.3098246 -1.3094051 -0.7764800 -0.7761764 -0.7668646 -0.7664789 -0.7535941 -0.7531292 -0.3049420 -0.3034769 0.0028194 0.0042298 0.0678037 0.0678142 0.0875526 0.0875755 0.1140275 0.1156263 0.2404010 0.2407130 0.2908860 0.2926263 0.2989689 0.3053825 0.3056764 0.3154030 0.3707540 0.3788698 0.3847882 0.3887309 0.4643759 0.4664802 0.7627865 0.7639741 0.8328512 0.8345151 0.8803543 0.8852131 0.9410183 0.9412904 1.0088152 1.0088833 1.0189201 1.0390968 1.0434590 1.0652894 1.1382444 1.1394695 1.2185982 1.2366528 1.3466026 1.3467742 1.3625122 1.3796003 1.4065541 1.4279117 1.5098936 1.5137708 1.5306000 1.5547408 1.6129540 1.6177784 1.6538218 1.6557792 1.6763629 1.6777468 1.8006014 1.8067530 1.8255224 1.8388240 1.8448063 1.8906572 1.8942699 1.9241098 1.9891599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 933 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 933 128 allocate hpanel 0.9 MB dimensions 933 128 allocate spanelus 0.9 MB dimensions 933 128 allocate slen 0.9 MB dimensions 933 128 allocate x2 0.9 MB dimensions 933 128 allocate legendre 11.8 MB dimensions 933 13 128 allocate al,bl (row) 0.3 MB dimensions 933 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 933 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3867.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1592.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 549.689 Mflops Seclr4(Backtransform (CPU)) : 0.090 224.876 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.46429 0.46429 0.41667 825 MATRIX SIZE 933 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844634 -3.4844049 -3.4788181 -3.4787585 -3.4727525 -3.4727392 -2.0985433 -2.0985374 -2.0982199 -2.0982048 -2.0980076 -2.0979610 -2.0978100 -2.0977998 -2.0964947 -2.0964870 -2.0813660 -2.0813093 -1.3098245 -1.3094046 -0.7764981 -0.7761918 -0.7668589 -0.7664782 -0.7535744 -0.7531143 -0.3048983 -0.3034565 0.0025458 0.0040380 0.0677190 0.0677487 0.0876628 0.0877553 0.1139809 0.1156619 0.2404087 0.2407169 0.2913624 0.2932348 0.2989772 0.3052091 0.3053883 0.3153965 0.3707503 0.3788759 0.3846870 0.3887301 0.4643761 0.4664635 0.7668706 0.7679049 0.8334887 0.8350115 0.8719419 0.8765945 0.9379332 0.9385738 1.0122534 1.0123795 1.0217311 1.0433570 1.0446930 1.0731321 1.1266626 1.1308338 1.2142620 1.2316075 1.3590568 1.3602313 1.3725369 1.4004495 1.4033107 1.4366064 1.4968241 1.5135056 1.5146315 1.5535501 1.6135893 1.6231406 1.6431915 1.6471804 1.6714501 1.6754769 1.7964716 1.8100496 1.8118374 1.8349610 1.8603309 1.8863485 1.9024799 1.9052130 1.9812683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 928 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 928 128 allocate hpanel 0.9 MB dimensions 928 128 allocate spanelus 0.9 MB dimensions 928 128 allocate slen 0.9 MB dimensions 928 128 allocate x2 0.9 MB dimensions 928 128 allocate legendre 11.8 MB dimensions 928 13 128 allocate al,bl (row) 0.3 MB dimensions 928 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 928 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3805.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1630.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 598.636 Mflops Seclr4(Backtransform (CPU)) : 0.100 200.225 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.46429 0.46429 0.50000 826 MATRIX SIZE 928 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4844636 -3.4844044 -3.4788168 -3.4787584 -3.4727514 -3.4727387 -2.0985391 -2.0985374 -2.0982011 -2.0981992 -2.0979708 -2.0979686 -2.0978034 -2.0977959 -2.0964879 -2.0964803 -2.0813658 -2.0813090 -1.3098240 -1.3094046 -0.7765011 -0.7761979 -0.7668534 -0.7664761 -0.7535681 -0.7531078 -0.3048825 -0.3034488 0.0024463 0.0039683 0.0676874 0.0677261 0.0876955 0.0878294 0.1139662 0.1156742 0.2404111 0.2407192 0.2915510 0.2934518 0.2989919 0.3050277 0.3053934 0.3153937 0.3707543 0.3788787 0.3846500 0.3887342 0.4643808 0.4664611 0.7685415 0.7694340 0.8337777 0.8351882 0.8687973 0.8733191 0.9368719 0.9377046 1.0133776 1.0136352 1.0227044 1.0433272 1.0468048 1.0771733 1.1209302 1.1280740 1.2128526 1.2299227 1.3647411 1.3671730 1.3729634 1.3970004 1.4152631 1.4415264 1.4920144 1.5044660 1.5133447 1.5531216 1.6143668 1.6288343 1.6351119 1.6434124 1.6714497 1.6742993 1.7936819 1.8063016 1.8109802 1.8330274 1.8791524 1.8854155 1.8865540 1.9063641 1.9774866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 936 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 936 128 allocate hpanel 0.9 MB dimensions 936 128 allocate spanelus 0.9 MB dimensions 936 128 allocate slen 0.9 MB dimensions 936 128 allocate x2 0.9 MB dimensions 936 128 allocate legendre 11.9 MB dimensions 936 13 128 allocate al,bl (row) 0.3 MB dimensions 936 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 936 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4555.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1576.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 950.755 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.166 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.46429 0.50000 0.00000 827 MATRIX SIZE 936 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4844539 -3.4844539 -3.4787711 -3.4787711 -3.4727460 -3.4727460 -2.0985499 -2.0985499 -2.0982076 -2.0982076 -2.0980246 -2.0980246 -2.0977932 -2.0977932 -2.0964698 -2.0964698 -2.0813161 -2.0813161 -1.3096619 -1.3096619 -0.7762879 -0.7762879 -0.7666793 -0.7666793 -0.7534819 -0.7534819 -0.3039634 -0.3039634 0.0042139 0.0042139 0.0683711 0.0683711 0.0863311 0.0863311 0.1151564 0.1151564 0.2405852 0.2405852 0.2917445 0.2917445 0.3017310 0.3017310 0.3105736 0.3105736 0.3753430 0.3753430 0.3844454 0.3844454 0.4649019 0.4649019 0.7505105 0.7505105 0.8321159 0.8321159 0.9181735 0.9181735 0.9634113 0.9634113 0.9875279 0.9875279 1.0077165 1.0077165 1.0460476 1.0460476 1.1780650 1.1780650 1.2674148 1.2674148 1.2841132 1.2841132 1.3056157 1.3056157 1.4324109 1.4324109 1.5274289 1.5274289 1.5457662 1.5457662 1.6143038 1.6143038 1.6882063 1.6882063 1.7052090 1.7052090 1.7737164 1.7737164 1.8163852 1.8163852 1.9288594 1.9288594 1.9390743 1.9390743 1.9695386 1.9695386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1547.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 1031.971 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.531 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.46429 0.50000 0.08333 828 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844540 -3.4844540 -3.4787718 -3.4787718 -3.4727467 -3.4727467 -2.0985507 -2.0985507 -2.0982249 -2.0982249 -2.0980449 -2.0980449 -2.0977972 -2.0977972 -2.0964840 -2.0964840 -2.0813163 -2.0813163 -1.3096622 -1.3096622 -0.7762965 -0.7762965 -0.7666811 -0.7666811 -0.7534756 -0.7534756 -0.3039522 -0.3039522 0.0041348 0.0041348 0.0683342 0.0683342 0.0863783 0.0863783 0.1151544 0.1151544 0.2405871 0.2405871 0.2919483 0.2919483 0.3016758 0.3016758 0.3105329 0.3105329 0.3753342 0.3753342 0.3844365 0.3844365 0.4648965 0.4648965 0.7514669 0.7514669 0.8322701 0.8322701 0.9148350 0.9148350 0.9595992 0.9595992 0.9916206 0.9916206 1.0100304 1.0100304 1.0462937 1.0462937 1.1741754 1.1741754 1.2565814 1.2565814 1.2978291 1.2978291 1.3103901 1.3103901 1.4318998 1.4318998 1.5271946 1.5271946 1.5447032 1.5447032 1.6140603 1.6140603 1.6839804 1.6839804 1.7017267 1.7017267 1.7788656 1.7788656 1.8191389 1.8191389 1.9238933 1.9238933 1.9294573 1.9294573 1.9749351 1.9749351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 942 allocate HS 6.8 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 942 128 allocate hpanel 0.9 MB dimensions 942 128 allocate spanelus 0.9 MB dimensions 942 128 allocate slen 0.9 MB dimensions 942 128 allocate x2 0.9 MB dimensions 942 128 allocate legendre 12.0 MB dimensions 942 13 128 allocate al,bl (row) 0.3 MB dimensions 942 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 942 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.2 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3482.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1607.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 692.254 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.701 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.46429 0.50000 0.16667 829 MATRIX SIZE 942 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844539 -3.4844539 -3.4787717 -3.4787717 -3.4727472 -3.4727472 -2.0985423 -2.0985423 -2.0982251 -2.0982251 -2.0980541 -2.0980541 -2.0977980 -2.0977980 -2.0964929 -2.0964929 -2.0813164 -2.0813164 -1.3096620 -1.3096620 -0.7763137 -0.7763137 -0.7666819 -0.7666819 -0.7534570 -0.7534570 -0.3039207 -0.3039207 0.0039202 0.0039202 0.0682371 0.0682371 0.0865080 0.0865080 0.1151523 0.1151523 0.2405929 0.2405929 0.2925224 0.2925224 0.3015187 0.3015187 0.3104321 0.3104321 0.3753247 0.3753247 0.3844199 0.3844199 0.4648921 0.4648921 0.7542149 0.7542149 0.8327164 0.8327164 0.9060683 0.9060683 0.9525411 0.9525411 0.9996758 0.9996758 1.0158135 1.0158135 1.0471743 1.0471743 1.1641653 1.1641653 1.2431229 1.2431229 1.3178573 1.3178573 1.3247553 1.3247553 1.4303161 1.4303161 1.5262178 1.5262178 1.5414429 1.5414429 1.6134818 1.6134818 1.6740067 1.6740067 1.6937618 1.6937618 1.7896778 1.7896778 1.8269294 1.8269294 1.8986696 1.8986696 1.9238490 1.9238490 1.9850427 1.9850427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 692.153 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.646 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.46429 0.50000 0.25000 830 MATRIX SIZE 940 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844532 -3.4844532 -3.4787715 -3.4787715 -3.4727471 -3.4727471 -2.0985298 -2.0985298 -2.0982231 -2.0982231 -2.0980396 -2.0980396 -2.0978023 -2.0978023 -2.0964940 -2.0964940 -2.0813162 -2.0813162 -1.3096618 -1.3096618 -0.7763360 -0.7763360 -0.7666807 -0.7666807 -0.7534317 -0.7534317 -0.3038772 -0.3038772 0.0036285 0.0036285 0.0681068 0.0681068 0.0866823 0.0866823 0.1151497 0.1151497 0.2406020 0.2406020 0.2933560 0.2933560 0.3012669 0.3012669 0.3102959 0.3102959 0.3753091 0.3753091 0.3843951 0.3843951 0.4648864 0.4648864 0.7583307 0.7583307 0.8333525 0.8333525 0.8945593 0.8945593 0.9459594 0.9459594 1.0078669 1.0078669 1.0227128 1.0227128 1.0490786 1.0490786 1.1511568 1.1511568 1.2323270 1.2323270 1.3344194 1.3344194 1.3486023 1.3486023 1.4276634 1.4276634 1.5231377 1.5231377 1.5365101 1.5365101 1.6130700 1.6130700 1.6626348 1.6626348 1.6846688 1.6846688 1.7995345 1.7995345 1.8368750 1.8368750 1.8729401 1.8729401 1.9175395 1.9175395 1.9954254 1.9954254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 934 allocate HS 6.7 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 934 128 allocate hpanel 0.9 MB dimensions 934 128 allocate spanelus 0.9 MB dimensions 934 128 allocate slen 0.9 MB dimensions 934 128 allocate x2 0.9 MB dimensions 934 128 allocate legendre 11.9 MB dimensions 934 13 128 allocate al,bl (row) 0.3 MB dimensions 934 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 934 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1537.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 678.984 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.004 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.46429 0.50000 0.33333 831 MATRIX SIZE 934 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844529 -3.4844529 -3.4787703 -3.4787703 -3.4727465 -3.4727465 -2.0985255 -2.0985255 -2.0982034 -2.0982034 -2.0980020 -2.0980020 -2.0978103 -2.0978103 -2.0964915 -2.0964915 -2.0813158 -2.0813158 -1.3096612 -1.3096612 -0.7763555 -0.7763555 -0.7666773 -0.7666773 -0.7534072 -0.7534072 -0.3038338 -0.3038338 0.0033378 0.0033378 0.0679798 0.0679798 0.0868545 0.0868545 0.1151487 0.1151487 0.2406102 0.2406102 0.2942690 0.2942690 0.3009427 0.3009427 0.3101559 0.3101559 0.3752964 0.3752964 0.3843744 0.3843744 0.4648823 0.4648823 0.7629814 0.7629814 0.8340321 0.8340321 0.8832175 0.8832175 0.9409262 0.9409262 1.0144837 1.0144837 1.0286197 1.0286197 1.0525593 1.0525593 1.1379504 1.1379504 1.2246482 1.2246482 1.3497832 1.3497832 1.3732615 1.3732615 1.4248571 1.4248571 1.5148681 1.5148681 1.5326160 1.5326160 1.6135863 1.6135863 1.6519328 1.6519328 1.6773690 1.6773690 1.8050557 1.8050557 1.8361878 1.8361878 1.8659205 1.8659205 1.9101891 1.9101891 1.9962905 1.9962905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 920 allocate HS 6.5 MB allocate Z 7.0 MB allocate spanel 0.9 MB dimensions 920 128 allocate hpanel 0.9 MB dimensions 920 128 allocate spanelus 0.9 MB dimensions 920 128 allocate slen 0.9 MB dimensions 920 128 allocate x2 0.9 MB dimensions 920 128 allocate legendre 11.7 MB dimensions 920 13 128 allocate al,bl (row) 0.3 MB dimensions 920 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 920 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4326.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1557.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 669.839 Mflops Seclr4(Backtransform (CPU)) : 0.070 284.149 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.46429 0.50000 0.41667 832 MATRIX SIZE 920 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4844518 -3.4844518 -3.4787700 -3.4787700 -3.4727450 -3.4727450 -2.0985208 -2.0985208 -2.0981962 -2.0981962 -2.0979616 -2.0979616 -2.0977919 -2.0977919 -2.0964808 -2.0964808 -2.0813155 -2.0813155 -1.3096605 -1.3096605 -0.7763716 -0.7763716 -0.7666721 -0.7666721 -0.7533872 -0.7533872 -0.3038016 -0.3038016 0.0031261 0.0031261 0.0678903 0.0678903 0.0869789 0.0869789 0.1151470 0.1151470 0.2406165 0.2406165 0.2950200 0.2950200 0.3006343 0.3006343 0.3100540 0.3100540 0.3752889 0.3752889 0.3843609 0.3843609 0.4648813 0.4648813 0.7668469 0.7668469 0.8345770 0.8345770 0.8747924 0.8747924 0.9377955 0.9377955 1.0186323 1.0186323 1.0321671 1.0321671 1.0570453 1.0570453 1.1274448 1.1274448 1.2200806 1.2200806 1.3624318 1.3624318 1.3901088 1.3901088 1.4258022 1.4258022 1.5025055 1.5025055 1.5309419 1.5309419 1.6152934 1.6152934 1.6431764 1.6431764 1.6733393 1.6733393 1.8049989 1.8049989 1.8276863 1.8276863 1.8774705 1.8774705 1.9017074 1.9017074 1.9872774 1.9872774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 920 allocate HS 6.5 MB allocate Z 7.0 MB allocate spanel 0.9 MB dimensions 920 128 allocate hpanel 0.9 MB dimensions 920 128 allocate spanelus 0.9 MB dimensions 920 128 allocate slen 0.9 MB dimensions 920 128 allocate x2 0.9 MB dimensions 920 128 allocate legendre 11.7 MB dimensions 920 13 128 allocate al,bl (row) 0.3 MB dimensions 920 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 920 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4326.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1557.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 780.640 Mflops Seclr4(Backtransform (CPU)) : 0.100 198.904 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.0 K= 0.46429 0.50000 0.50000 833 MATRIX SIZE 920 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4844522 -3.4844522 -3.4787700 -3.4787700 -3.4727441 -3.4727441 -2.0985218 -2.0985218 -2.0981986 -2.0981986 -2.0979625 -2.0979625 -2.0977938 -2.0977938 -2.0964512 -2.0964512 -2.0813154 -2.0813154 -1.3096603 -1.3096603 -0.7763779 -0.7763779 -0.7666687 -0.7666687 -0.7533815 -0.7533815 -0.3037901 -0.3037901 0.0030481 0.0030481 0.0678567 0.0678567 0.0870239 0.0870239 0.1151463 0.1151463 0.2406183 0.2406183 0.2953207 0.2953207 0.3004929 0.3004929 0.3100146 0.3100146 0.3752875 0.3752875 0.3843560 0.3843560 0.4648844 0.4648844 0.7683769 0.7683769 0.8347803 0.8347803 0.8716460 0.8716460 0.9367346 0.9367346 1.0200272 1.0200272 1.0332680 1.0332680 1.0593371 1.0593371 1.1231821 1.1231821 1.2185674 1.2185674 1.3679399 1.3679399 1.3939556 1.3939556 1.4295781 1.4295781 1.4954979 1.4954979 1.5304859 1.5304859 1.6165162 1.6165162 1.6393929 1.6393929 1.6721890 1.6721890 1.8034051 1.8034051 1.8253153 1.8253153 1.8884611 1.8884611 1.8930038 1.8930038 1.9828715 1.9828715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 932 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3373.157 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1619.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 687.522 Mflops Seclr4(Backtransform (CPU)) : 0.090 226.807 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.50000 0.50000 0.00000 834 MATRIX SIZE 932 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4844716 -3.4844716 -3.4787551 -3.4787551 -3.4727450 -3.4727450 -2.0985151 -2.0985151 -2.0982358 -2.0982358 -2.0980453 -2.0980453 -2.0977928 -2.0977928 -2.0964378 -2.0964378 -2.0812944 -2.0812944 -1.3097085 -1.3097085 -0.7763217 -0.7763217 -0.7666740 -0.7666740 -0.7535312 -0.7535312 -0.3035868 -0.3035868 0.0039441 0.0039441 0.0686179 0.0686179 0.0857006 0.0857006 0.1154718 0.1154718 0.2406374 0.2406374 0.2936143 0.2936143 0.3045254 0.3045254 0.3068775 0.3068775 0.3786384 0.3786384 0.3790412 0.3790412 0.4643189 0.4643189 0.7505558 0.7505558 0.8324619 0.8324619 0.9195955 0.9195955 0.9657407 0.9657407 0.9865282 0.9865282 1.0075493 1.0075493 1.0452470 1.0452470 1.1804949 1.1804949 1.2625968 1.2625968 1.2834262 1.2834262 1.3086258 1.3086258 1.4473188 1.4473188 1.5261442 1.5261442 1.5359203 1.5359203 1.6146867 1.6146867 1.6901383 1.6901383 1.6981671 1.6981671 1.7717064 1.7717064 1.8240170 1.8240170 1.9222682 1.9222682 1.9384389 1.9384389 1.9683890 1.9683890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 940 allocate HS 6.7 MB allocate Z 7.2 MB allocate spanel 0.9 MB dimensions 940 128 allocate hpanel 0.9 MB dimensions 940 128 allocate spanelus 0.9 MB dimensions 940 128 allocate slen 0.9 MB dimensions 940 128 allocate x2 0.9 MB dimensions 940 128 allocate legendre 11.9 MB dimensions 940 13 128 allocate al,bl (row) 0.3 MB dimensions 940 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 940 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 692.153 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.646 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.3 K= 0.50000 0.50000 0.08333 835 MATRIX SIZE 940 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4844719 -3.4844719 -3.4787550 -3.4787550 -3.4727471 -3.4727471 -2.0985149 -2.0985149 -2.0982377 -2.0982377 -2.0980677 -2.0980677 -2.0977977 -2.0977977 -2.0964843 -2.0964843 -2.0812946 -2.0812946 -1.3097085 -1.3097085 -0.7763281 -0.7763281 -0.7666804 -0.7666804 -0.7535246 -0.7535246 -0.3035764 -0.3035764 0.0038728 0.0038728 0.0685718 0.0685718 0.0857416 0.0857416 0.1154718 0.1154718 0.2406394 0.2406394 0.2938329 0.2938329 0.3045137 0.3045137 0.3067722 0.3067722 0.3786366 0.3786366 0.3790418 0.3790418 0.4643132 0.4643132 0.7514712 0.7514712 0.8326288 0.8326288 0.9160102 0.9160102 0.9610837 0.9610837 0.9923693 0.9923693 1.0095551 1.0095551 1.0452413 1.0452413 1.1764301 1.1764301 1.2520522 1.2520522 1.2977202 1.2977202 1.3127818 1.3127818 1.4464698 1.4464698 1.5262670 1.5262670 1.5346900 1.5346900 1.6141336 1.6141336 1.6846508 1.6846508 1.6963572 1.6963572 1.7771956 1.7771956 1.8266734 1.8266734 1.9206098 1.9206098 1.9254509 1.9254509 1.9736564 1.9736564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 932 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3855.036 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1686.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 683.171 Mflops Seclr4(Backtransform (CPU)) : 0.090 226.807 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.50000 0.50000 0.16667 836 MATRIX SIZE 932 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4844719 -3.4844719 -3.4787526 -3.4787526 -3.4727469 -3.4727469 -2.0985138 -2.0985138 -2.0982026 -2.0982026 -2.0980436 -2.0980436 -2.0977954 -2.0977954 -2.0964818 -2.0964818 -2.0812944 -2.0812944 -1.3097079 -1.3097079 -0.7763394 -0.7763394 -0.7666808 -0.7666808 -0.7535057 -0.7535057 -0.3035451 -0.3035451 0.0036820 0.0036820 0.0684531 0.0684531 0.0858551 0.0858551 0.1154750 0.1154750 0.2406452 0.2406452 0.2944508 0.2944508 0.3045262 0.3045262 0.3064849 0.3064849 0.3786323 0.3786323 0.3790542 0.3790542 0.4643190 0.4643190 0.7541263 0.7541263 0.8331131 0.8331131 0.9068160 0.9068160 0.9532039 0.9532039 1.0038350 1.0038350 1.0145299 1.0145299 1.0452280 1.0452280 1.1658531 1.1658531 1.2386731 1.2386731 1.3220199 1.3220199 1.3236764 1.3236764 1.4438535 1.4438535 1.5266041 1.5266041 1.5307552 1.5307552 1.6127591 1.6127591 1.6726067 1.6726067 1.6914758 1.6914758 1.7888869 1.7888869 1.8346840 1.8346840 1.8986531 1.8986531 1.9162850 1.9162850 1.9841220 1.9841220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 932 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 932 128 allocate hpanel 0.9 MB dimensions 932 128 allocate spanelus 0.9 MB dimensions 932 128 allocate slen 0.9 MB dimensions 932 128 allocate x2 0.9 MB dimensions 932 128 allocate legendre 11.8 MB dimensions 932 13 128 allocate al,bl (row) 0.3 MB dimensions 932 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 932 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4497.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1587.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 696.394 Mflops Seclr4(Backtransform (CPU)) : 0.100 204.127 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.2 K= 0.50000 0.50000 0.25000 837 MATRIX SIZE 932 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4844718 -3.4844718 -3.4787526 -3.4787526 -3.4727469 -3.4727469 -2.0985132 -2.0985132 -2.0982033 -2.0982033 -2.0980378 -2.0980378 -2.0977946 -2.0977946 -2.0964836 -2.0964836 -2.0812943 -2.0812943 -1.3097077 -1.3097077 -0.7763628 -0.7763628 -0.7666816 -0.7666816 -0.7534798 -0.7534798 -0.3035023 -0.3035023 0.0034219 0.0034219 0.0682929 0.0682929 0.0860044 0.0860044 0.1154748 0.1154748 0.2406532 0.2406532 0.2953469 0.2953469 0.3045293 0.3045293 0.3060384 0.3060384 0.3786259 0.3786259 0.3790576 0.3790576 0.4643189 0.4643189 0.7580904 0.7580904 0.8337759 0.8337759 0.8950443 0.8950443 0.9459982 0.9459982 1.0167074 1.0167074 1.0201683 1.0201683 1.0452067 1.0452067 1.1519090 1.1519090 1.2281502 1.2281502 1.3381931 1.3381931 1.3492885 1.3492885 1.4391905 1.4391905 1.5234998 1.5234998 1.5270660 1.5270660 1.6111239 1.6111239 1.6597262 1.6597262 1.6848047 1.6848047 1.7999569 1.7999569 1.8473671 1.8473671 1.8699091 1.8699091 1.9107796 1.9107796 1.9967899 1.9967899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 928 allocate HS 6.6 MB allocate Z 7.1 MB allocate spanel 0.9 MB dimensions 928 128 allocate hpanel 0.9 MB dimensions 928 128 allocate spanelus 0.9 MB dimensions 928 128 allocate slen 0.9 MB dimensions 928 128 allocate x2 0.9 MB dimensions 928 128 allocate legendre 11.8 MB dimensions 928 13 128 allocate al,bl (row) 0.3 MB dimensions 928 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 928 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 2.0 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4439.882 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1598.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 866.318 Mflops Seclr4(Backtransform (CPU)) : 0.090 220.080 Mflops TIME HAMILT (CPU) = 2.1, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.50000 0.33333 838 MATRIX SIZE 928 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4844707 -3.4844707 -3.4787525 -3.4787525 -3.4727461 -3.4727461 -2.0985070 -2.0985070 -2.0981987 -2.0981987 -2.0979980 -2.0979980 -2.0978003 -2.0978003 -2.0964885 -2.0964885 -2.0812939 -2.0812939 -1.3097073 -1.3097073 -0.7763840 -0.7763840 -0.7666794 -0.7666794 -0.7534533 -0.7534533 -0.3034591 -0.3034591 0.0031640 0.0031640 0.0681362 0.0681362 0.0861503 0.0861503 0.1154758 0.1154758 0.2406629 0.2406629 0.2963313 0.2963313 0.3045352 0.3045352 0.3055153 0.3055153 0.3786217 0.3786217 0.3790550 0.3790550 0.4643166 0.4643166 0.7625667 0.7625667 0.8344675 0.8344675 0.8836852 0.8836852 0.9404664 0.9404664 1.0249175 1.0249175 1.0293156 1.0293156 1.0451996 1.0451996 1.1376110 1.1376110 1.2207970 1.2207970 1.3534293 1.3534293 1.3769053 1.3769053 1.4325866 1.4325866 1.5126479 1.5126479 1.5275297 1.5275297 1.6098839 1.6098839 1.6490541 1.6490541 1.6781935 1.6781935 1.8075964 1.8075964 1.8458845 1.8458845 1.8625496 1.8625496 1.9056567 1.9056567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 920 allocate HS 6.5 MB allocate Z 7.0 MB allocate spanel 0.9 MB dimensions 920 128 allocate hpanel 0.9 MB dimensions 920 128 allocate spanelus 0.9 MB dimensions 920 128 allocate slen 0.9 MB dimensions 920 128 allocate x2 0.9 MB dimensions 920 128 allocate legendre 11.7 MB dimensions 920 13 128 allocate al,bl (row) 0.3 MB dimensions 920 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 920 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3708.038 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1557.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 1104.522 Mflops Seclr4(Backtransform (CPU)) : 0.100 198.904 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.2, HORB = 0.0, DIAG = 1.6 K= 0.50000 0.50000 0.41667 839 MATRIX SIZE 920 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4844704 -3.4844704 -3.4787525 -3.4787525 -3.4727453 -3.4727453 -2.0985048 -2.0985048 -2.0981973 -2.0981973 -2.0979730 -2.0979730 -2.0977963 -2.0977963 -2.0964761 -2.0964761 -2.0812937 -2.0812937 -1.3097067 -1.3097067 -0.7764006 -0.7764006 -0.7666763 -0.7666763 -0.7534342 -0.7534342 -0.3034277 -0.3034277 0.0029744 0.0029744 0.0680238 0.0680238 0.0862561 0.0862561 0.1154756 0.1154756 0.2406683 0.2406683 0.2971350 0.2971350 0.3045428 0.3045428 0.3050456 0.3050456 0.3786180 0.3786180 0.3790595 0.3790595 0.4643179 0.4643179 0.7662666 0.7662666 0.8349831 0.8349831 0.8753692 0.8753692 0.9369941 0.9369941 1.0280058 1.0280058 1.0394602 1.0394602 1.0451878 1.0451878 1.1261244 1.1261244 1.2164867 1.2164867 1.3662386 1.3662386 1.4005015 1.4005015 1.4254784 1.4254784 1.5001476 1.5001476 1.5278727 1.5278727 1.6093146 1.6093146 1.6420738 1.6420738 1.6734260 1.6734260 1.8117254 1.8117254 1.8302589 1.8302589 1.8760920 1.8760920 1.9021158 1.9021158 1.9847542 1.9847542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 904 allocate HS 6.2 MB allocate Z 6.9 MB allocate spanel 0.9 MB dimensions 904 128 allocate hpanel 0.9 MB dimensions 904 128 allocate spanelus 0.9 MB dimensions 904 128 allocate slen 0.9 MB dimensions 904 128 allocate x2 0.9 MB dimensions 904 128 allocate legendre 11.5 MB dimensions 904 13 128 allocate al,bl (row) 0.3 MB dimensions 904 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 904 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 4925.088 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1571.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 661.086 Mflops Seclr4(Backtransform (CPU)) : 0.090 213.384 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.50000 0.50000 0.50000 840 MATRIX SIZE 904 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4844695 -3.4844695 -3.4787521 -3.4787521 -3.4727428 -3.4727428 -2.0985022 -2.0985022 -2.0981906 -2.0981906 -2.0979367 -2.0979367 -2.0977693 -2.0977693 -2.0964234 -2.0964234 -2.0812935 -2.0812935 -1.3097059 -1.3097059 -0.7764062 -0.7764062 -0.7666696 -0.7666696 -0.7534254 -0.7534254 -0.3034156 -0.3034156 0.0029060 0.0029060 0.0679869 0.0679869 0.0862959 0.0862959 0.1154766 0.1154766 0.2406711 0.2406711 0.2974591 0.2974591 0.3045554 0.3045554 0.3048524 0.3048524 0.3786183 0.3786183 0.3790742 0.3790742 0.4643283 0.4643283 0.7677471 0.7677471 0.8351825 0.8351825 0.8723024 0.8723024 0.9358450 0.9358450 1.0291026 1.0291026 1.0436194 1.0436194 1.0451870 1.0451870 1.1214938 1.1214938 1.2150724 1.2150724 1.3717605 1.3717605 1.4109811 1.4109811 1.4219367 1.4219367 1.4935620 1.4935620 1.5280028 1.5280028 1.6092491 1.6092491 1.6396411 1.6396411 1.6717816 1.6717816 1.8130011 1.8130011 1.8248888 1.8248888 1.8819488 1.8819488 1.9008871 1.9008871 1.9779078 1.9779078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 840 ===> TOTAL CPU TIME: 5.1 (INIT = 0.3 + K-POINTS = 4.8) > SUM OF WALL CLOCK TIMES: 1.3 (INIT = 0.7 + K-POINTS = 0.6) Maximum WALL clock time: 569.331388950348 Maximum CPU time: 4154.53000000000