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 = 0.2 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.460 659.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.300 275.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.650 140.247 Mflops Seclr4(Backtransform (CPU)) : 0.080 264.083 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.0, HORB = 0.0, DIAG = 12.5 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) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.4 Wall Time for VxV (hns) : 0.5 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2723.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.200 213.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.170 287.332 Mflops Seclr4(Backtransform (CPU)) : 0.070 299.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 5.6, HORB = 0.0, DIAG = 8.6 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.2 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1658.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.370 204.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.370 142.707 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.092 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.1, HORB = 0.0, DIAG = 13.0 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) : 0.0 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) : 0.1 Time for iouter (hamilt) : 0.7 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) : 0.1 Time for VxV (hns) : 7.1 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.760 383.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 891.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.940 396.246 Mflops Seclr4(Backtransform (CPU)) : 0.130 158.181 Mflops TIME HAMILT (CPU) = 0.7, HNS = 7.4, HORB = 0.0, DIAG = 4.8 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) : 0.0 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.2 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2106.514 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.280 206.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.950 118.558 Mflops Seclr4(Backtransform (CPU)) : 0.040 518.400 Mflops TIME HAMILT (CPU) = 0.7, HNS = 4.5, HORB = 0.0, DIAG = 14.4 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) : 0.0 Time for legendre (hamilt) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2488.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.280 699.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 510.451 Mflops Seclr4(Backtransform (CPU)) : 0.040 522.729 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.8, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for legendre (hamilt) : 0.2 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) : 0.8 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) : 0.1 Time for VxV (hns) : 5.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7843.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.130 441.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.470 229.419 Mflops Seclr4(Backtransform (CPU)) : 0.140 154.350 Mflops TIME HAMILT (CPU) = 0.8, HNS = 5.6, HORB = 0.0, DIAG = 7.8 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3287.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.980 297.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.990 296.576 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.320 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.3, HORB = 0.0, DIAG = 7.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.120 264.963 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.500 254.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.810 134.737 Mflops Seclr4(Backtransform (CPU)) : 0.310 67.169 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.4, HORB = 0.0, DIAG = 13.7 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) : 0.0 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2995.440 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 855.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.530 140.466 Mflops Seclr4(Backtransform (CPU)) : 0.310 67.589 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.1, HORB = 0.0, DIAG = 10.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 1069.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.130 421.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 12.870 93.098 Mflops Seclr4(Backtransform (CPU)) : 0.030 698.419 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.1, HORB = 0.0, DIAG = 15.3 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 6.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 870.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.420 625.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.570 212.449 Mflops Seclr4(Backtransform (CPU)) : 0.040 519.481 Mflops TIME HAMILT (CPU) = 0.7, HNS = 6.9, HORB = 0.0, DIAG = 7.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3317.931 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.440 622.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.630 180.159 Mflops Seclr4(Backtransform (CPU)) : 0.290 72.101 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 8.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.410 737.430 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.950 465.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.420 188.378 Mflops Seclr4(Backtransform (CPU)) : 0.200 105.415 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 9.0 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 1.4298483 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) : 0.2 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 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)) : 1.940 443.343 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.930 291.802 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.047 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.6, HORB = 0.0, DIAG = 6.0 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 3.940 74.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.540 569.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 436.053 Mflops Seclr4(Backtransform (CPU)) : 0.150 137.377 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.0, HORB = 0.0, DIAG = 8.3 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3276.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.620 546.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.000 196.608 Mflops Seclr4(Backtransform (CPU)) : 0.360 57.600 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 8.1 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) : 0.1 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) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3287.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.260 392.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 484.975 Mflops Seclr4(Backtransform (CPU)) : 0.140 148.423 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.2, HORB = 0.0, DIAG = 4.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3276.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.940 224.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.420 217.647 Mflops Seclr4(Backtransform (CPU)) : 0.040 518.400 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.5, HORB = 0.0, DIAG = 9.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 6.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2261.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.890 305.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.870 303.867 Mflops Seclr4(Backtransform (CPU)) : 0.070 295.612 Mflops TIME HAMILT (CPU) = 0.3, HNS = 6.4, HORB = 0.0, DIAG = 7.0 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 6.9 Wall Time for VxV (hns) : 0.3 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 9.290 31.745 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.590 341.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.680 320.557 Mflops Seclr4(Backtransform (CPU)) : 0.040 518.400 Mflops TIME HAMILT (CPU) = 0.3, HNS = 7.1, HORB = 0.0, DIAG = 15.6 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3266.571 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.890 466.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.560 257.887 Mflops Seclr4(Backtransform (CPU)) : 0.080 261.534 Mflops TIME HAMILT (CPU) = 0.6, HNS = 5.0, HORB = 0.0, DIAG = 6.6 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) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1528.042 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.100 280.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.550 209.245 Mflops Seclr4(Backtransform (CPU)) : 0.360 57.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 9.2 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 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) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 1043.414 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1327.981 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.860 408.610 Mflops Seclr4(Backtransform (CPU)) : 0.210 99.217 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 4.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1278.223 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.350 653.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.280 358.526 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.455 Mflops TIME HAMILT (CPU) = 0.6, HNS = 5.0, HORB = 0.0, DIAG = 4.9 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 4.820 60.994 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.420 621.109 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.810 202.404 Mflops Seclr4(Backtransform (CPU)) : 0.150 139.485 Mflops TIME HAMILT (CPU) = 0.9, HNS = 4.4, HORB = 0.0, DIAG = 12.2 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.800 368.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 5.220 169.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.810 151.043 Mflops Seclr4(Backtransform (CPU)) : 0.160 129.600 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 14.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2488.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 1041.676 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.970 402.173 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.183 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.6, HORB = 0.0, DIAG = 4.0 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 863.303 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.030 421.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 666.410 Mflops Seclr4(Backtransform (CPU)) : 0.040 512.217 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.7, HORB = 0.0, DIAG = 4.1 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3561.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.820 469.599 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.420 153.580 Mflops Seclr4(Backtransform (CPU)) : 0.170 120.522 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.2, HORB = 0.0, DIAG = 9.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2894.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.020 429.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.160 141.871 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.103 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.6, HORB = 0.0, DIAG = 10.3 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2457.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 811.684 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 630.828 Mflops Seclr4(Backtransform (CPU)) : 0.050 419.328 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.1, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.2 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) : 2.8 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2697.809 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.720 327.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.120 380.460 Mflops Seclr4(Backtransform (CPU)) : 0.110 191.399 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.1, HORB = 0.0, DIAG = 6.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2949.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 921.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 614.400 Mflops Seclr4(Backtransform (CPU)) : 0.170 123.332 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.3, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1421.970 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1148.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 414.741 Mflops Seclr4(Backtransform (CPU)) : 0.040 528.537 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.9, HORB = 0.0, DIAG = 3.9 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 10.7 Wall Time for VxV (hns) : 1.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2047.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.420 251.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.930 165.481 Mflops Seclr4(Backtransform (CPU)) : 0.130 160.009 Mflops TIME HAMILT (CPU) = 0.6, HNS = 10.9, HORB = 0.0, DIAG = 10.6 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2894.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.360 638.420 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.000 289.417 Mflops Seclr4(Backtransform (CPU)) : 0.030 697.756 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.8, HORB = 0.0, DIAG = 5.5 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 5.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 2.370 123.659 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.080 285.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.200 225.440 Mflops Seclr4(Backtransform (CPU)) : 0.080 260.989 Mflops TIME HAMILT (CPU) = 0.3, HNS = 6.1, HORB = 0.0, DIAG = 10.7 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) : 0.0 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) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5824.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.710 322.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.920 297.185 Mflops Seclr4(Backtransform (CPU)) : 0.070 297.029 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.3, HORB = 0.0, DIAG = 6.8 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1643.525 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.870 309.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 540.337 Mflops Seclr4(Backtransform (CPU)) : 0.030 700.337 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.8, HORB = 0.0, DIAG = 5.3 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 5.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 1190.742 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.750 324.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.180 145.567 Mflops Seclr4(Backtransform (CPU)) : 0.070 301.395 Mflops TIME HAMILT (CPU) = 0.8, HNS = 5.8, HORB = 0.0, DIAG = 11.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.5 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)) : 0.550 1649.162 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.330 279.304 Mflops Seclr4(Backtransform (CPU)) : 0.120 175.692 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.8, HORB = 0.0, DIAG = 5.1 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) : 0.2 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) : 0.7 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) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.3 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3225.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.670 521.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.870 130.926 Mflops Seclr4(Backtransform (CPU)) : 0.120 174.805 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.6, HORB = 0.0, DIAG = 10.8 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.5 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) : 0.1 Time for VxV (hns) : 4.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2389.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 835.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.000 382.260 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.687 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.7, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1442.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.080 801.410 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.810 198.628 Mflops Seclr4(Backtransform (CPU)) : 0.040 522.220 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.7, HORB = 0.0, DIAG = 7.1 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4160.585 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.210 722.085 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.210 223.601 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.636 Mflops TIME HAMILT (CPU) = 0.4, HNS = 5.9, HORB = 0.0, DIAG = 6.6 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2672.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.060 288.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 10.860 108.284 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.475 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.6, HORB = 0.0, DIAG = 14.1 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) : 0.4 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) : 0.1 Time for VxV (hns) : 5.2 Wall Time for VxV (hns) : 0.5 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4930.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.080 426.684 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.060 233.861 Mflops Seclr4(Backtransform (CPU)) : 0.040 525.253 Mflops TIME HAMILT (CPU) = 0.4, HNS = 5.4, HORB = 0.0, DIAG = 7.2 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 6.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3004.762 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.470 364.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.110 196.711 Mflops Seclr4(Backtransform (CPU)) : 0.040 530.732 Mflops TIME HAMILT (CPU) = 0.3, HNS = 6.2, HORB = 0.0, DIAG = 8.7 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) : 0.0 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3246.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.070 423.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 415.880 Mflops Seclr4(Backtransform (CPU)) : 0.040 526.613 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.6, HORB = 0.0, DIAG = 5.0 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.6 Wall Time for VxV (hns) : 0.3 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2396.671 Mflops Seclr4(Transform to eig.problem (CPU)) : 6.570 131.324 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.170 140.808 Mflops Seclr4(Backtransform (CPU)) : 0.050 421.431 Mflops TIME HAMILT (CPU) = 0.8, HNS = 5.9, HORB = 0.0, DIAG = 14.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.2 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3583.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.990 432.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.740 170.145 Mflops Seclr4(Backtransform (CPU)) : 0.120 175.228 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.4, HORB = 0.0, DIAG = 8.9 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3175.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 883.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.370 136.579 Mflops Seclr4(Backtransform (CPU)) : 0.130 161.409 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 9.6 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 4.6 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2457.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.880 470.604 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.120 165.681 Mflops Seclr4(Backtransform (CPU)) : 0.040 529.920 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.9, HORB = 0.0, DIAG = 9.2 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) : 0.0 Time for legendre (hamilt) : 0.2 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) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1507.052 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.430 632.329 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.870 311.535 Mflops Seclr4(Backtransform (CPU)) : 0.040 531.832 Mflops TIME HAMILT (CPU) = 0.8, HNS = 5.5, HORB = 0.0, DIAG = 5.5 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 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)) : 2.820 309.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.590 324.502 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.534 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.1, HORB = 0.0, DIAG = 6.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.4 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3583.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 843.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.820 300.204 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.125 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 5.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 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) : 0.1 Time for VxV (hns) : 6.3 Wall Time for VxV (hns) : 0.2 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.900 318.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.280 200.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.300 216.374 Mflops Seclr4(Backtransform (CPU)) : 0.260 80.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 6.5, HORB = 0.0, DIAG = 10.7 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) : 0.0 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) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.2 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3583.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.680 511.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.830 129.873 Mflops Seclr4(Backtransform (CPU)) : 0.180 116.818 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.5, HORB = 0.0, DIAG = 10.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.2 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3225.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 837.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.560 208.869 Mflops Seclr4(Backtransform (CPU)) : 0.050 424.092 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.5, HORB = 0.0, DIAG = 6.7 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3674.892 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.700 238.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.530 212.652 Mflops Seclr4(Backtransform (CPU)) : 0.160 132.204 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.4, HORB = 0.0, DIAG = 9.5 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) : 0.1 Time for legendre (hamilt) : 0.1 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) : 0.7 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) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1978.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.320 383.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.180 229.158 Mflops Seclr4(Backtransform (CPU)) : 0.160 133.033 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 7.8 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3732.672 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.100 814.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.740 208.093 Mflops Seclr4(Backtransform (CPU)) : 0.110 194.307 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.6, HORB = 0.0, DIAG = 7.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2329.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 2206.742 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 916.461 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.055 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2359.106 Mflops Seclr4(Transform to eig.problem (CPU)) : 5.800 146.427 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.870 292.602 Mflops Seclr4(Backtransform (CPU)) : 0.130 160.391 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 9.9 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 1154.031 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 794.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.460 154.696 Mflops Seclr4(Backtransform (CPU)) : 0.120 175.965 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 8.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2233.292 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 814.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.200 362.910 Mflops Seclr4(Backtransform (CPU)) : 0.050 424.092 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.3, HORB = 0.0, DIAG = 4.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.1 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1547.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 6.960 126.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.070 129.654 Mflops Seclr4(Backtransform (CPU)) : 0.080 264.408 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.4, HORB = 0.0, DIAG = 16.3 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.390 756.185 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.990 221.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.300 274.337 Mflops Seclr4(Backtransform (CPU)) : 0.060 353.280 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.3, HORB = 0.0, DIAG = 8.7 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) : 0.1 Time for legendre (hamilt) : 0.0 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) : 0.6 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) : 2.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5752.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.060 281.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.170 275.876 Mflops Seclr4(Backtransform (CPU)) : 0.280 74.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.9, HORB = 0.0, DIAG = 7.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2191.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.330 366.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.510 175.048 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.276 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.6, HORB = 0.0, DIAG = 9.0 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 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)) : 1.320 643.393 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.970 381.270 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.665 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.3, HORB = 0.0, DIAG = 4.4 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) : 0.2 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) : 0.8 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) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1774.940 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1252.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.940 386.382 Mflops Seclr4(Backtransform (CPU)) : 0.120 174.124 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.4, HORB = 0.0, DIAG = 3.9 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) : 0.0 Time for us (hamilt) : 0.1 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) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.2 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1905.278 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.290 664.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.470 176.687 Mflops Seclr4(Backtransform (CPU)) : 0.050 419.662 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.6, HORB = 0.0, DIAG = 8.0 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) : 0.1 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) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3185.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 5.570 154.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.200 184.965 Mflops Seclr4(Backtransform (CPU)) : 0.030 700.911 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 11.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3185.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.910 219.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.310 215.966 Mflops Seclr4(Backtransform (CPU)) : 0.270 77.042 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 9.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2912.409 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1248.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.190 278.034 Mflops Seclr4(Backtransform (CPU)) : 0.080 262.757 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.5, HORB = 0.0, DIAG = 5.1 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3066.430 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.860 289.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.540 311.840 Mflops Seclr4(Backtransform (CPU)) : 0.050 405.592 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.6, HORB = 0.0, DIAG = 6.5 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) : 0.0 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) : 0.0 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1644.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1048.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 402.188 Mflops Seclr4(Backtransform (CPU)) : 0.130 157.329 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.2, HORB = 0.0, DIAG = 3.9 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) : 0.2 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) : 0.6 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) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2804.108 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.360 618.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.280 341.964 Mflops Seclr4(Backtransform (CPU)) : 0.040 512.403 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.8, HORB = 0.0, DIAG = 4.8 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.5 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2351.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.580 535.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.720 146.216 Mflops Seclr4(Backtransform (CPU)) : 0.160 130.042 Mflops TIME HAMILT (CPU) = 0.7, HNS = 5.7, HORB = 0.0, DIAG = 9.6 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) : 0.0 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) : 0.2 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) : 6.8 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)) : 3.170 265.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 11.900 94.256 Mflops Seclr4(Backtransform (CPU)) : 0.160 129.493 Mflops TIME HAMILT (CPU) = 0.3, HNS = 7.1, HORB = 0.0, DIAG = 15.3 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) : 0.0 Time for legendre (hamilt) : 0.3 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) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.9 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3482.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.220 685.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.520 316.628 Mflops Seclr4(Backtransform (CPU)) : 0.040 510.234 Mflops TIME HAMILT (CPU) = 0.6, HNS = 5.1, HORB = 0.0, DIAG = 4.9 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1763.730 Mflops Seclr4(Transform to eig.problem (CPU)) : 8.140 104.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.950 162.415 Mflops Seclr4(Backtransform (CPU)) : 0.220 93.559 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.9, HORB = 0.0, DIAG = 15.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1562.794 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.880 448.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.000 140.651 Mflops Seclr4(Backtransform (CPU)) : 0.050 406.326 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.8, HORB = 0.0, DIAG = 10.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 7.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2307.178 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.160 716.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.200 212.970 Mflops Seclr4(Backtransform (CPU)) : 0.040 502.547 Mflops TIME HAMILT (CPU) = 0.7, HNS = 7.1, HORB = 0.0, DIAG = 6.5 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) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.4 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.700 491.704 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.310 336.716 Mflops Seclr4(Backtransform (CPU)) : 0.060 340.156 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.8, HORB = 0.0, DIAG = 5.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 7.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3086.065 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.210 688.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.890 161.246 Mflops Seclr4(Backtransform (CPU)) : 0.090 226.290 Mflops TIME HAMILT (CPU) = 0.5, HNS = 7.2, HORB = 0.0, DIAG = 8.3 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2102.630 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 780.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.000 273.342 Mflops Seclr4(Backtransform (CPU)) : 0.040 503.755 Mflops TIME HAMILT (CPU) = 0.6, HNS = 5.4, HORB = 0.0, DIAG = 5.2 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2733.420 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 942.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.700 141.996 Mflops Seclr4(Backtransform (CPU)) : 0.090 223.891 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.8, HORB = 0.0, DIAG = 8.8 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.070 265.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 11.560 93.977 Mflops Seclr4(Backtransform (CPU)) : 0.060 334.403 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.0, HORB = 0.0, DIAG = 14.8 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1665.251 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.590 327.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.670 199.713 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.782 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.5, HORB = 0.0, DIAG = 8.5 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1633.799 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1262.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.490 318.333 Mflops Seclr4(Backtransform (CPU)) : 0.150 132.822 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.3, HORB = 0.0, DIAG = 4.5 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 7.6 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2122.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.120 265.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 11.100 99.452 Mflops Seclr4(Backtransform (CPU)) : 0.120 167.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 7.8, HORB = 0.0, DIAG = 14.5 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2524.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.970 280.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.870 228.128 Mflops Seclr4(Backtransform (CPU)) : 0.140 143.891 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.2, HORB = 0.0, DIAG = 8.1 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) : 0.5 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) : 7.4 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2102.630 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.650 176.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.400 116.316 Mflops Seclr4(Backtransform (CPU)) : 0.050 398.624 Mflops TIME HAMILT (CPU) = 0.5, HNS = 7.7, HORB = 0.0, DIAG = 14.2 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 6.9 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2263.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.170 696.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.480 312.176 Mflops Seclr4(Backtransform (CPU)) : 0.090 222.935 Mflops TIME HAMILT (CPU) = 0.8, HNS = 7.2, HORB = 0.0, DIAG = 4.9 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2715.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1404.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.860 138.216 Mflops Seclr4(Backtransform (CPU)) : 0.070 286.631 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.3, HORB = 0.0, DIAG = 8.6 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) : 0.1 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) : 0.6 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) : 2.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3663.408 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.500 351.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.560 257.081 Mflops Seclr4(Backtransform (CPU)) : 0.120 172.081 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 7.3 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.8 Wall Time for VxV (hns) : 0.2 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2170.745 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.410 248.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.490 132.955 Mflops Seclr4(Backtransform (CPU)) : 0.050 402.712 Mflops TIME HAMILT (CPU) = 0.3, HNS = 6.0, HORB = 0.0, DIAG = 12.1 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) : 0.0 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) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2469.032 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.920 424.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.660 163.119 Mflops Seclr4(Backtransform (CPU)) : 0.050 392.560 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.7, HORB = 0.0, DIAG = 8.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.3 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2786.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.300 253.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.730 235.630 Mflops Seclr4(Backtransform (CPU)) : 0.050 399.314 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.8, HORB = 0.0, DIAG = 8.2 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3438.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.750 471.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 391.598 Mflops Seclr4(Backtransform (CPU)) : 0.330 61.322 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.0, HORB = 0.0, DIAG = 5.0 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3076.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 883.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.520 169.854 Mflops Seclr4(Backtransform (CPU)) : 0.090 225.809 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 7.6 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) : 0.3 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1927.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.760 215.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.740 123.502 Mflops Seclr4(Backtransform (CPU)) : 0.080 249.729 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 12.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2689.405 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.520 583.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.790 312.226 Mflops Seclr4(Backtransform (CPU)) : 0.040 519.481 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 5.5 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2967.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.670 333.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.380 160.845 Mflops Seclr4(Backtransform (CPU)) : 0.170 122.485 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 10.3 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.5 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 896.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.460 607.879 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.700 251.774 Mflops Seclr4(Backtransform (CPU)) : 0.040 519.481 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.7, HORB = 0.0, DIAG = 6.5 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 6.8 Wall Time for VxV (hns) : 0.5 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2986.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.550 577.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.270 164.299 Mflops Seclr4(Backtransform (CPU)) : 0.140 149.351 Mflops TIME HAMILT (CPU) = 0.6, HNS = 7.0, HORB = 0.0, DIAG = 9.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.1 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3276.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.250 707.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.620 325.870 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.720 Mflops TIME HAMILT (CPU) = 0.7, HNS = 5.4, HORB = 0.0, DIAG = 5.0 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.380 778.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.260 704.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.270 361.877 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.584 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.2, HORB = 0.0, DIAG = 5.0 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3338.625 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.580 570.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.650 258.474 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.900 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, HORB = 0.0, DIAG = 6.4 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.370 789.610 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 973.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.730 313.304 Mflops Seclr4(Backtransform (CPU)) : 0.030 694.519 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 5.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 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)) : 1.450 598.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.160 278.285 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.229 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 5.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.0 Wall Time for VxV (hns) : 0.2 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2939.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.030 291.081 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.570 178.990 Mflops Seclr4(Backtransform (CPU)) : 0.070 295.612 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.2, HORB = 0.0, DIAG = 9.8 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.200 246.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.570 565.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.480 340.040 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.320 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.2, HORB = 0.0, DIAG = 6.3 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.9 Wall Time for VxV (hns) : 0.3 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2706.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 911.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.970 239.586 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.316 Mflops TIME HAMILT (CPU) = 0.7, HNS = 5.1, HORB = 0.0, DIAG = 6.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 1016.938 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 972.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.950 298.645 Mflops Seclr4(Backtransform (CPU)) : 0.140 148.114 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.4, HORB = 0.0, DIAG = 5.3 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5935.181 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 1035.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.300 359.708 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.225 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.8, HORB = 0.0, DIAG = 4.3 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) : 0.1 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) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3215.743 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.420 253.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.430 337.512 Mflops Seclr4(Backtransform (CPU)) : 0.130 159.270 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.3, HORB = 0.0, DIAG = 7.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2411.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 826.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.600 251.667 Mflops Seclr4(Backtransform (CPU)) : 0.040 517.628 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.9, HORB = 0.0, DIAG = 5.8 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2921.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1055.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 538.536 Mflops Seclr4(Backtransform (CPU)) : 0.040 520.889 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2930.726 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.760 499.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 500.979 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.791 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 4.3 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2480.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1089.093 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.260 365.258 Mflops Seclr4(Backtransform (CPU)) : 0.070 301.395 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2304.185 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 1057.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 395.438 Mflops Seclr4(Backtransform (CPU)) : 0.140 149.661 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1866.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1194.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 540.477 Mflops Seclr4(Backtransform (CPU)) : 0.040 522.729 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2381.597 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 985.489 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 514.940 Mflops Seclr4(Backtransform (CPU)) : 0.040 513.297 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.7, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2060.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.510 246.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.680 172.759 Mflops Seclr4(Backtransform (CPU)) : 0.560 36.896 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 10.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2647.645 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.940 450.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.010 232.528 Mflops Seclr4(Backtransform (CPU)) : 0.360 57.756 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.0, HORB = 0.0, DIAG = 7.4 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) : 0.0 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) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.3 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2465.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.910 464.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 386.712 Mflops Seclr4(Backtransform (CPU)) : 0.100 210.101 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.3, HORB = 0.0, DIAG = 5.2 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3709.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.320 674.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.290 276.698 Mflops Seclr4(Backtransform (CPU)) : 0.050 421.077 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.9, HORB = 0.0, DIAG = 5.7 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1996.960 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1069.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.660 327.371 Mflops Seclr4(Backtransform (CPU)) : 0.040 529.634 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.7, HORB = 0.0, DIAG = 4.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3004.762 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.380 378.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.190 194.169 Mflops Seclr4(Backtransform (CPU)) : 0.060 353.822 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.5, HORB = 0.0, DIAG = 8.7 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2411.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.460 594.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 347.648 Mflops Seclr4(Backtransform (CPU)) : 0.160 130.829 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 5.1 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 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)) : 0.730 1185.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 801.410 Mflops Seclr4(Backtransform (CPU)) : 0.030 696.294 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 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)) : 0.610 1441.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 601.175 Mflops Seclr4(Backtransform (CPU)) : 0.030 695.971 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.1 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3225.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.020 431.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.980 194.199 Mflops Seclr4(Backtransform (CPU)) : 0.130 159.604 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.3, HORB = 0.0, DIAG = 8.2 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 2.4 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)) : 2.240 393.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.050 385.562 Mflops Seclr4(Backtransform (CPU)) : 0.190 110.120 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.6, HORB = 0.0, DIAG = 5.5 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.1 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2480.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1075.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.390 271.240 Mflops Seclr4(Backtransform (CPU)) : 0.160 131.860 Mflops TIME HAMILT (CPU) = 0.7, HNS = 4.3, HORB = 0.0, DIAG = 5.5 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.6 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.9 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2488.448 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.160 772.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.140 288.516 Mflops Seclr4(Backtransform (CPU)) : 0.080 264.269 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.1, HORB = 0.0, DIAG = 5.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 1075.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1299.976 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.930 235.560 Mflops Seclr4(Backtransform (CPU)) : 0.060 349.610 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 5.9 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3225.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.130 278.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 475.947 Mflops Seclr4(Backtransform (CPU)) : 0.110 190.696 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.6, HORB = 0.0, DIAG = 5.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3195.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.460 590.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 639.112 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.125 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.7, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 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)) : 1.580 546.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 737.437 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.900 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.3 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) : 0.0 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) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3663.408 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 2198.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 993.467 Mflops Seclr4(Backtransform (CPU)) : 0.030 695.971 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3732.672 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1317.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 582.661 Mflops Seclr4(Backtransform (CPU)) : 0.140 151.011 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.6, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 3023.464 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1133.799 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.400 355.702 Mflops Seclr4(Backtransform (CPU)) : 0.120 177.644 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.8, HORB = 0.0, DIAG = 4.4 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) : 0.2 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) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 1202.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 865.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.950 391.197 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.888 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.8, HORB = 0.0, DIAG = 4.3 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) : 0.5 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) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3195.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1078.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 581.011 Mflops Seclr4(Backtransform (CPU)) : 0.030 702.386 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.0, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 964.723 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.790 485.056 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 459.392 Mflops Seclr4(Backtransform (CPU)) : 0.040 529.005 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.4, HORB = 0.0, DIAG = 4.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 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)) : 1.000 865.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.730 309.392 Mflops Seclr4(Backtransform (CPU)) : 0.080 263.948 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.3, HORB = 0.0, DIAG = 4.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2254.405 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1758.436 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 776.351 Mflops Seclr4(Backtransform (CPU)) : 0.060 351.810 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.2, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 4.6 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5916.691 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.280 389.256 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.290 188.130 Mflops Seclr4(Backtransform (CPU)) : 0.060 350.168 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.8, HORB = 0.0, DIAG = 8.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.6 Wall Time for VxV (hns) : 0.2 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3317.931 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.660 336.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.400 221.195 Mflops Seclr4(Backtransform (CPU)) : 0.140 151.011 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.8, HORB = 0.0, DIAG = 8.3 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3606.347 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.140 404.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.380 341.429 Mflops Seclr4(Backtransform (CPU)) : 0.170 122.875 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.5, HORB = 0.0, DIAG = 5.8 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 1.6 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)) : 2.800 311.066 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.540 328.054 Mflops Seclr4(Backtransform (CPU)) : 0.060 353.410 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 6.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3195.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.340 643.882 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 418.328 Mflops Seclr4(Backtransform (CPU)) : 0.040 526.789 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.3 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3651.948 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1043.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 444.343 Mflops Seclr4(Backtransform (CPU)) : 0.100 212.935 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.0, HORB = 0.0, DIAG = 3.6 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1820.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.120 780.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 434.688 Mflops Seclr4(Backtransform (CPU)) : 0.190 110.634 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.9, HORB = 0.0, DIAG = 4.2 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) : 0.1 Time for legendre (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2664.297 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.340 656.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.370 347.861 Mflops Seclr4(Backtransform (CPU)) : 0.050 422.171 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 4.9 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3215.743 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.470 590.647 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.570 135.084 Mflops Seclr4(Backtransform (CPU)) : 0.040 523.317 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.7, HORB = 0.0, DIAG = 10.2 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2589.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.240 689.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 391.602 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.276 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.5, HORB = 0.0, DIAG = 4.3 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) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2359.106 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.530 555.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 490.204 Mflops Seclr4(Backtransform (CPU)) : 0.130 160.391 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3561.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.600 185.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.840 296.761 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.779 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 8.6 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3215.743 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1447.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 619.074 Mflops Seclr4(Backtransform (CPU)) : 0.040 529.005 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.3, HORB = 0.0, DIAG = 2.6 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 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) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1820.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.660 526.339 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.690 174.135 Mflops Seclr4(Backtransform (CPU)) : 0.150 140.137 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.5, HORB = 0.0, DIAG = 8.7 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 1164.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.030 288.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.860 239.704 Mflops Seclr4(Backtransform (CPU)) : 0.080 262.757 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.2, HORB = 0.0, DIAG = 8.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 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)) : 1.910 448.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.020 284.370 Mflops Seclr4(Backtransform (CPU)) : 0.030 691.917 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 6.0 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1786.198 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.630 525.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 621.286 Mflops Seclr4(Backtransform (CPU)) : 0.040 518.937 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 3.7 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3135.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2015.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 630.607 Mflops Seclr4(Backtransform (CPU)) : 0.040 520.170 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3561.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.390 614.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 382.403 Mflops Seclr4(Backtransform (CPU)) : 0.070 299.128 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.4, HORB = 0.0, DIAG = 4.5 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) : 0.0 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3572.396 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.450 591.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 524.388 Mflops Seclr4(Backtransform (CPU)) : 0.690 30.410 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.1, HORB = 0.0, DIAG = 4.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3606.347 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.470 588.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.570 323.258 Mflops Seclr4(Backtransform (CPU)) : 0.040 527.896 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.5, HORB = 0.0, DIAG = 5.2 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) : 0.3 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2047.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 924.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 479.824 Mflops Seclr4(Backtransform (CPU)) : 0.140 148.580 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 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)) : 0.370 2317.230 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 788.391 Mflops Seclr4(Backtransform (CPU)) : 0.040 518.937 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for us (hamilt) : 0.0 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) : 0.1 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.4 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3505.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 841.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 623.135 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.923 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.9, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.3 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)) : 0.740 1136.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.610 310.704 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.923 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 4.5 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) : 0.0 Time for us (hamilt) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3125.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.400 351.629 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 509.145 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.257 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.5, HORB = 0.0, DIAG = 4.8 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.7 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) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.180 241.432 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 854.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 465.127 Mflops Seclr4(Backtransform (CPU)) : 0.040 523.474 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.4, HORB = 0.0, DIAG = 4.7 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2830.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1179.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 420.956 Mflops Seclr4(Backtransform (CPU)) : 0.090 231.676 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.740 1136.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 446.870 Mflops Seclr4(Backtransform (CPU)) : 0.130 157.663 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.4 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) : 0.1 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) : 0.5 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) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.740 1122.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 537.595 Mflops Seclr4(Backtransform (CPU)) : 0.060 338.713 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2524.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.310 360.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 14.070 78.961 Mflops Seclr4(Backtransform (CPU)) : 0.410 49.133 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 16.9 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.100 251.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.230 675.272 Mflops Seclr4(Compute eigenvalues (CPU)) : 11.850 93.455 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.019 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.7, HORB = 0.0, DIAG = 14.3 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) : 0.0 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) : 0.5 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) : 0.1 Time for VxV (hns) : 4.9 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1262.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.530 329.343 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.980 185.783 Mflops Seclr4(Backtransform (CPU)) : 0.150 135.774 Mflops TIME HAMILT (CPU) = 0.6, HNS = 5.1, HORB = 0.0, DIAG = 8.9 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.2 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3482.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.220 259.595 Mflops Seclr4(Compute eigenvalues (CPU)) : 11.630 95.832 Mflops Seclr4(Backtransform (CPU)) : 0.040 510.234 Mflops TIME HAMILT (CPU) = 0.4, HNS = 5.5, HORB = 0.0, DIAG = 15.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 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)) : 0.940 877.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.670 194.073 Mflops Seclr4(Backtransform (CPU)) : 0.180 112.425 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 6.9 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1702.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.370 344.895 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.010 136.063 Mflops Seclr4(Backtransform (CPU)) : 0.120 167.560 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.3, HORB = 0.0, DIAG = 10.7 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) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3017.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 885.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.710 292.823 Mflops Seclr4(Backtransform (CPU)) : 0.050 401.284 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.2, HORB = 0.0, DIAG = 4.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3125.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.800 301.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.050 368.922 Mflops Seclr4(Backtransform (CPU)) : 0.110 182.664 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.7, HORB = 0.0, DIAG = 6.1 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) : 0.1 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) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4629.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.740 478.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.630 239.953 Mflops Seclr4(Backtransform (CPU)) : 0.060 332.055 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.3, HORB = 0.0, DIAG = 6.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2492.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 979.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 619.704 Mflops Seclr4(Backtransform (CPU)) : 0.050 399.476 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.7, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.5 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) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1735.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 778.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.640 305.215 Mflops Seclr4(Backtransform (CPU)) : 0.260 77.480 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.6, HORB = 0.0, DIAG = 5.1 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) : 0.0 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) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2492.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 904.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.110 352.693 Mflops Seclr4(Backtransform (CPU)) : 0.380 52.563 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.3, HORB = 0.0, DIAG = 4.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2476.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.130 723.363 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.410 247.135 Mflops Seclr4(Backtransform (CPU)) : 0.040 502.679 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.2, HORB = 0.0, DIAG = 5.7 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) : 0.0 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) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 1093.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.160 706.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.940 371.894 Mflops Seclr4(Backtransform (CPU)) : 0.030 671.674 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.2, HORB = 0.0, DIAG = 4.4 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2598.106 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.460 192.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 14.030 81.480 Mflops Seclr4(Backtransform (CPU)) : 0.130 156.202 Mflops TIME HAMILT (CPU) = 0.5, HNS = 5.7, HORB = 0.0, DIAG = 18.7 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) : 0.3 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 6.4 Wall Time for VxV (hns) : 0.2 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2804.108 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.480 568.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.720 196.091 Mflops Seclr4(Backtransform (CPU)) : 0.040 501.264 Mflops TIME HAMILT (CPU) = 0.7, HNS = 6.6, HORB = 0.0, DIAG = 7.3 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5501.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.040 404.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 431.526 Mflops Seclr4(Backtransform (CPU)) : 0.040 494.912 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 4.7 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) : 0.2 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2292.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1919.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.670 194.073 Mflops Seclr4(Backtransform (CPU)) : 0.180 109.980 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 6.4 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1977.581 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 830.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 450.181 Mflops Seclr4(Backtransform (CPU)) : 0.040 508.070 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.6 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 3.0 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)) : 0.480 1708.387 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 578.501 Mflops Seclr4(Backtransform (CPU)) : 0.060 335.837 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.3, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3416.774 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 2277.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 1242.463 Mflops Seclr4(Backtransform (CPU)) : 0.040 503.755 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.7 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) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3205.641 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1881.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 574.145 Mflops Seclr4(Backtransform (CPU)) : 0.060 344.363 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.5, 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 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)) : 1.840 467.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.970 288.862 Mflops Seclr4(Backtransform (CPU)) : 0.050 411.502 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 5.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3236.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.430 610.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 529.529 Mflops Seclr4(Backtransform (CPU)) : 0.030 693.068 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 3.8 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 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)) : 1.680 528.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 594.642 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.584 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.7 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) : 0.8 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6028.207 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1773.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 748.846 Mflops Seclr4(Backtransform (CPU)) : 0.050 420.790 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3721.068 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2029.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 465.134 Mflops Seclr4(Backtransform (CPU)) : 0.060 347.763 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.0, HORB = 0.0, DIAG = 3.1 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) : 0.3 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4292.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.190 757.503 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 770.452 Mflops Seclr4(Backtransform (CPU)) : 0.060 349.933 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3595.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1391.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 646.293 Mflops Seclr4(Backtransform (CPU)) : 0.030 687.281 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.5, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 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)) : 0.430 2044.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 953.082 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.978 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3617.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1295.897 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 400.577 Mflops Seclr4(Backtransform (CPU)) : 0.040 517.628 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for phase (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 1078.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1365.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 582.482 Mflops Seclr4(Backtransform (CPU)) : 0.140 148.515 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4945.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1780.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 732.738 Mflops Seclr4(Backtransform (CPU)) : 0.230 91.538 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.8, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 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)) : 1.320 682.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.130 291.018 Mflops Seclr4(Backtransform (CPU)) : 0.190 110.505 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 5.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1990.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.380 649.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 489.531 Mflops Seclr4(Backtransform (CPU)) : 0.230 90.909 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5715.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.820 471.085 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 492.744 Mflops Seclr4(Backtransform (CPU)) : 0.100 205.319 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 1205.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1222.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 615.781 Mflops Seclr4(Backtransform (CPU)) : 0.270 76.686 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for legendre (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.390 749.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 850.939 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 478.944 Mflops Seclr4(Backtransform (CPU)) : 0.060 347.259 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.3, HORB = 0.0, DIAG = 3.9 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2465.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.080 426.684 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 390.541 Mflops Seclr4(Backtransform (CPU)) : 0.040 525.253 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 5.3 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1474.560 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 972.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 564.425 Mflops Seclr4(Backtransform (CPU)) : 0.220 95.302 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2714.671 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1178.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 609.416 Mflops Seclr4(Backtransform (CPU)) : 0.040 528.537 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.7, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3709.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 2225.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 587.642 Mflops Seclr4(Backtransform (CPU)) : 0.050 421.077 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 1.4 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)) : 0.880 980.456 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 489.533 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.900 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 907.275 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 870.984 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.510 257.497 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.971 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 5.9 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5861.453 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1292.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 1065.719 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.978 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 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)) : 0.600 1479.173 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 1207.488 Mflops Seclr4(Backtransform (CPU)) : 0.050 424.820 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 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)) : 0.460 1923.339 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 517.389 Mflops Seclr4(Backtransform (CPU)) : 0.060 349.440 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1860.534 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.110 804.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.120 381.648 Mflops Seclr4(Backtransform (CPU)) : 0.650 32.458 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 5.0 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) : 0.0 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) : 2.1 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2503.969 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1430.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 746.525 Mflops Seclr4(Backtransform (CPU)) : 0.040 530.732 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5715.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1058.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.490 327.555 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.150 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 4.4 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 988.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1303.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 739.858 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.024 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3185.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1954.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 606.762 Mflops Seclr4(Backtransform (CPU)) : 0.040 514.378 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.0, HORB = 0.0, DIAG = 2.5 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) : 0.3 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) : 1.0 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) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2411.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.770 490.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 406.199 Mflops Seclr4(Backtransform (CPU)) : 0.440 47.574 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 5.2 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3317.931 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 1018.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 755.984 Mflops Seclr4(Backtransform (CPU)) : 0.060 356.230 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.0 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)) : 0.640 465.134 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.760 507.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.020 296.204 Mflops Seclr4(Backtransform (CPU)) : 0.040 533.237 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 6.5 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) : 0.1 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) : 0.7 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) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1306.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.300 693.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.610 332.938 Mflops Seclr4(Backtransform (CPU)) : 0.120 176.911 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.4, HORB = 0.0, DIAG = 5.3 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 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)) : 0.770 1138.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 660.239 Mflops Seclr4(Backtransform (CPU)) : 0.070 300.922 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 1157.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1669.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 464.927 Mflops Seclr4(Backtransform (CPU)) : 0.310 67.525 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.6 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)) : 0.660 1307.275 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 858.509 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.900 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.520 1669.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 863.931 Mflops Seclr4(Backtransform (CPU)) : 0.030 697.756 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 1004.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1783.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 460.460 Mflops Seclr4(Backtransform (CPU)) : 0.060 350.342 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.5, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3663.408 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1059.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 701.970 Mflops Seclr4(Backtransform (CPU)) : 0.050 422.171 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 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)) : 1.120 794.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 357.541 Mflops Seclr4(Backtransform (CPU)) : 0.050 425.704 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 4.6 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3629.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 926.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.400 341.562 Mflops Seclr4(Backtransform (CPU)) : 0.050 419.531 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 4.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3246.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 963.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 572.855 Mflops Seclr4(Backtransform (CPU)) : 0.070 304.193 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1602.821 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.440 354.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 594.861 Mflops Seclr4(Backtransform (CPU)) : 0.050 422.317 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 4.6 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4147.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1193.129 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 446.658 Mflops Seclr4(Backtransform (CPU)) : 0.070 302.923 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 2.5 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)) : 0.900 976.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 728.131 Mflops Seclr4(Backtransform (CPU)) : 0.040 527.714 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.8, HORB = 0.0, DIAG = 2.6 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) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3175.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.350 635.093 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.580 443.088 Mflops Seclr4(Backtransform (CPU)) : 0.160 129.734 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 4.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2839.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.310 650.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 585.547 Mflops Seclr4(Backtransform (CPU)) : 0.050 413.404 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.8, HORB = 0.0, DIAG = 3.4 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) : 0.1 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) : 0.4 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3606.347 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.950 293.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 410.687 Mflops Seclr4(Backtransform (CPU)) : 0.210 99.471 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 6.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2047.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1246.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 626.656 Mflops Seclr4(Backtransform (CPU)) : 0.050 420.546 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3155.450 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.200 709.976 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 548.774 Mflops Seclr4(Backtransform (CPU)) : 0.060 348.248 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3606.347 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.700 509.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 400.705 Mflops Seclr4(Backtransform (CPU)) : 0.050 422.317 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.5, HORB = 0.0, DIAG = 4.7 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) : 0.0 Time for us (hamilt) : 0.1 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) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2419.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 967.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 550.385 Mflops Seclr4(Backtransform (CPU)) : 0.070 299.665 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 3.2 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) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.000 423.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 600.419 Mflops Seclr4(Backtransform (CPU)) : 0.060 343.051 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 4.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3135.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.010 838.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 389.237 Mflops Seclr4(Backtransform (CPU)) : 0.190 108.332 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.530 532.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1727.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 492.920 Mflops Seclr4(Backtransform (CPU)) : 0.150 138.712 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.560 334.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 583.248 Mflops Seclr4(Backtransform (CPU)) : 0.060 349.719 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 4.6 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5697.802 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 939.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 392.952 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.779 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 3.9 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) : 0.0 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) : 0.1 Time for VxV (hns) : 2.2 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)) : 0.910 945.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 526.046 Mflops Seclr4(Backtransform (CPU)) : 0.040 525.683 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.4, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.6 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) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3175.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 912.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.230 353.922 Mflops Seclr4(Backtransform (CPU)) : 0.050 419.662 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3165.446 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1582.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 550.512 Mflops Seclr4(Backtransform (CPU)) : 0.040 517.846 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, 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) : 0.1 Time for overlaps (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1274.595 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 945.205 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 549.825 Mflops Seclr4(Backtransform (CPU)) : 0.140 146.401 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.2, HORB = 0.0, DIAG = 3.3 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) : 0.1 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) : 0.8 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) : 0.1 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)) : 1.120 765.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 460.954 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.150 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 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)) : 0.520 1633.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 808.836 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.665 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, 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) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2813.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.160 267.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.120 273.110 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.257 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.0, HORB = 0.0, DIAG = 7.4 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) : 0.4 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) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2157.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1682.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 479.335 Mflops Seclr4(Backtransform (CPU)) : 0.030 690.630 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.6, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2786.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.190 702.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 396.630 Mflops Seclr4(Backtransform (CPU)) : 0.200 103.156 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 4.3 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) : 0.1 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) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.870 963.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.070 364.196 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.055 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2321.936 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1129.590 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 456.774 Mflops Seclr4(Backtransform (CPU)) : 0.060 336.459 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.400 701.027 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.610 522.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 409.359 Mflops Seclr4(Backtransform (CPU)) : 0.140 144.810 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.7, HORB = 0.0, DIAG = 4.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2777.459 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1983.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.170 266.423 Mflops Seclr4(Backtransform (CPU)) : 0.050 402.894 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 4.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 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)) : 0.920 911.480 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.500 319.452 Mflops Seclr4(Backtransform (CPU)) : 0.200 102.264 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 4.7 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2768.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 965.795 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.160 350.457 Mflops Seclr4(Backtransform (CPU)) : 0.040 508.070 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 4.2 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) : 0.2 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) : 0.8 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) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2750.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 948.613 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 570.151 Mflops Seclr4(Backtransform (CPU)) : 0.050 404.728 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.2, HORB = 0.0, DIAG = 2.9 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3449.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 862.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 649.362 Mflops Seclr4(Backtransform (CPU)) : 0.050 405.592 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.430 1919.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 564.303 Mflops Seclr4(Backtransform (CPU)) : 0.040 505.910 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 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) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 979.354 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1003.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 767.046 Mflops Seclr4(Backtransform (CPU)) : 0.040 493.858 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3449.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1839.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 794.183 Mflops Seclr4(Backtransform (CPU)) : 0.050 396.774 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.1, HORB = 0.0, DIAG = 2.0 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2777.459 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1096.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 566.828 Mflops Seclr4(Backtransform (CPU)) : 0.180 111.915 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2777.459 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1735.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 491.586 Mflops Seclr4(Backtransform (CPU)) : 0.060 335.745 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 2.9 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) : 0.4 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) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.410 1993.659 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.180 342.726 Mflops Seclr4(Backtransform (CPU)) : 0.550 36.558 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1184.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1459.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 707.706 Mflops Seclr4(Backtransform (CPU)) : 0.050 402.143 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 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)) : 2.160 509.441 Mflops Seclr4(Backtransform (CPU)) : 0.220 91.984 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3095.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1058.097 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 696.581 Mflops Seclr4(Backtransform (CPU)) : 0.030 665.523 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3076.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2025.815 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 405.658 Mflops Seclr4(Backtransform (CPU)) : 0.050 397.620 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 3.3 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3115.675 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2002.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 747.762 Mflops Seclr4(Backtransform (CPU)) : 0.040 501.264 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 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)) : 0.480 1730.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.790 396.934 Mflops Seclr4(Backtransform (CPU)) : 0.040 497.025 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.5 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)) : 1.240 665.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 552.961 Mflops Seclr4(Backtransform (CPU)) : 0.040 494.912 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 3.3 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) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2484.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 780.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 528.197 Mflops Seclr4(Backtransform (CPU)) : 0.150 134.335 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.9, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2733.420 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.540 532.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.420 319.698 Mflops Seclr4(Backtransform (CPU)) : 0.050 403.004 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 5.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2060.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 911.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 347.600 Mflops Seclr4(Backtransform (CPU)) : 0.180 114.788 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 4.6 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 1175.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.410 258.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.260 223.568 Mflops Seclr4(Backtransform (CPU)) : 0.300 69.742 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.9, HORB = 0.0, DIAG = 9.2 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) : 0.2 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5843.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.070 423.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.990 195.096 Mflops Seclr4(Backtransform (CPU)) : 0.030 694.519 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.7, HORB = 0.0, DIAG = 8.1 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2655.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 912.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.910 298.881 Mflops Seclr4(Backtransform (CPU)) : 0.220 95.748 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.3, HORB = 0.0, DIAG = 5.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 5.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3266.571 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.220 722.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.540 332.194 Mflops Seclr4(Backtransform (CPU)) : 0.070 298.896 Mflops TIME HAMILT (CPU) = 0.4, HNS = 5.2, HORB = 0.0, DIAG = 4.9 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2689.405 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 837.268 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.410 218.732 Mflops Seclr4(Backtransform (CPU)) : 0.110 188.902 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.8, HORB = 0.0, DIAG = 6.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3709.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.360 654.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.620 327.911 Mflops Seclr4(Backtransform (CPU)) : 0.060 347.041 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 5.1 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 7.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1929.446 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.810 479.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.910 116.818 Mflops Seclr4(Backtransform (CPU)) : 0.330 62.743 Mflops TIME HAMILT (CPU) = 0.6, HNS = 8.0, HORB = 0.0, DIAG = 12.2 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) : 0.0 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) : 0.5 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) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2894.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.200 723.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.270 219.671 Mflops Seclr4(Backtransform (CPU)) : 0.040 517.628 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.1, HORB = 0.0, DIAG = 6.6 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) : 0.1 Time for legendre (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3276.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.130 782.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.950 118.558 Mflops Seclr4(Backtransform (CPU)) : 0.210 100.937 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 11.4 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) : 0.0 Time for legendre (hamilt) : 0.2 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) : 0.7 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2939.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2004.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 890.883 Mflops Seclr4(Backtransform (CPU)) : 0.030 705.089 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 1.9 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) : 0.2 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3276.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.610 549.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.490 262.728 Mflops Seclr4(Backtransform (CPU)) : 0.040 529.920 Mflops TIME HAMILT (CPU) = 0.8, HNS = 5.3, HORB = 0.0, DIAG = 6.2 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) : 0.0 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) : 0.3 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2465.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.070 428.746 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.340 272.659 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.584 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 6.6 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2132.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 1018.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.820 312.685 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.183 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 4.9 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 1150.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.420 252.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.810 147.299 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.440 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.6, HORB = 0.0, DIAG = 11.6 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4823.615 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.700 510.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.320 139.143 Mflops Seclr4(Backtransform (CPU)) : 0.200 103.526 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 10.3 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) : 0.1 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) : 0.1 Time for VxV (hns) : 5.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.540 535.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 834.856 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.320 267.979 Mflops Seclr4(Backtransform (CPU)) : 0.040 523.317 Mflops TIME HAMILT (CPU) = 0.3, HNS = 6.0, HORB = 0.0, DIAG = 5.9 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) : 0.0 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) : 0.1 Time for VxV (hns) : 5.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2465.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.000 295.835 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.790 151.905 Mflops Seclr4(Backtransform (CPU)) : 0.090 236.011 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.4, HORB = 0.0, DIAG = 11.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2689.405 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 954.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 467.723 Mflops Seclr4(Backtransform (CPU)) : 0.060 354.016 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.0, HORB = 0.0, DIAG = 3.6 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2958.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 944.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 585.811 Mflops Seclr4(Backtransform (CPU)) : 0.050 420.202 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.6, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3755.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.970 457.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 486.601 Mflops Seclr4(Backtransform (CPU)) : 0.130 161.508 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 4.6 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 1027.145 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.480 582.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 465.750 Mflops Seclr4(Backtransform (CPU)) : 0.100 208.450 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.4, HORB = 0.0, DIAG = 4.3 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) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 1071.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 826.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 609.299 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.653 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 3.3 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 939.487 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.260 386.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 414.578 Mflops Seclr4(Backtransform (CPU)) : 0.050 420.411 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 5.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1633.285 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 2004.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 653.314 Mflops Seclr4(Backtransform (CPU)) : 0.050 423.053 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.5, HORB = 0.0, DIAG = 2.5 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2697.809 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1483.795 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.980 298.250 Mflops Seclr4(Backtransform (CPU)) : 0.060 354.754 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 4.8 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) : 0.1 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) : 1.0 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) : 0.9 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1854.744 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 947.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.340 355.400 Mflops Seclr4(Backtransform (CPU)) : 0.040 532.130 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 4.5 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) : 0.1 Time for legendre (hamilt) : 0.1 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) : 1.0 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2967.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1816.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 496.668 Mflops Seclr4(Backtransform (CPU)) : 0.050 421.077 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 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) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2080.292 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.320 376.605 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.740 311.488 Mflops Seclr4(Backtransform (CPU)) : 0.170 123.650 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 6.4 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 1161.312 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1116.646 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.930 295.499 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.414 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 5.0 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 0.4 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)) : 0.480 1791.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.160 362.905 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.024 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 1.5 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)) : 2.010 438.793 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 546.961 Mflops Seclr4(Backtransform (CPU)) : 0.050 423.053 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3266.571 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 1037.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 625.514 Mflops Seclr4(Backtransform (CPU)) : 0.040 528.817 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.4 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.390 211.505 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1049.969 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.150 373.322 Mflops Seclr4(Backtransform (CPU)) : 0.040 528.817 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 5.4 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 1134.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 850.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.380 349.008 Mflops Seclr4(Backtransform (CPU)) : 0.040 529.920 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.9, HORB = 0.0, DIAG = 4.7 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.340 845.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 927.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.960 388.649 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.900 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.8, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 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)) : 0.480 1814.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 574.907 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.414 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.8, 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1438.002 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1438.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.800 410.858 Mflops Seclr4(Backtransform (CPU)) : 0.220 95.780 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.1, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3215.743 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1929.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 646.742 Mflops Seclr4(Backtransform (CPU)) : 0.080 264.502 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.7, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.5 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4147.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 907.275 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 401.838 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.414 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 4.0 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3606.347 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2012.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 812.698 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.776 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3215.743 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.130 277.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 533.487 Mflops Seclr4(Backtransform (CPU)) : 0.040 523.317 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 5.4 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.550 1558.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 752.083 Mflops Seclr4(Backtransform (CPU)) : 0.050 419.662 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3595.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.200 392.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 815.888 Mflops Seclr4(Backtransform (CPU)) : 0.040 526.789 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.990 866.035 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 434.664 Mflops Seclr4(Backtransform (CPU)) : 0.060 349.719 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.7 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) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2191.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 854.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 452.207 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.779 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.9, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for legendre (hamilt) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3175.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.820 304.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.280 348.526 Mflops Seclr4(Backtransform (CPU)) : 0.240 87.430 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.9, HORB = 0.0, DIAG = 6.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 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)) : 0.740 1147.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 690.470 Mflops Seclr4(Backtransform (CPU)) : 0.110 187.515 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3549.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1051.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 496.053 Mflops Seclr4(Backtransform (CPU)) : 0.050 413.404 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.3, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2381.597 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 786.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.610 316.667 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.578 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.8, HORB = 0.0, DIAG = 4.9 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 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)) : 0.430 2000.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 630.099 Mflops Seclr4(Backtransform (CPU)) : 0.050 420.546 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2839.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.080 409.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 709.976 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.897 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2813.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 2109.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 568.289 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.257 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 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)) : 1.560 544.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.080 367.653 Mflops Seclr4(Backtransform (CPU)) : 0.180 115.838 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 4.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1582.723 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.100 776.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 506.471 Mflops Seclr4(Backtransform (CPU)) : 0.040 517.846 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 2.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2549.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.520 553.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 498.508 Mflops Seclr4(Backtransform (CPU)) : 0.050 405.467 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.3, HORB = 0.0, DIAG = 3.9 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2606.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.340 641.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 418.533 Mflops Seclr4(Backtransform (CPU)) : 0.050 420.546 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1144.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 422.767 Mflops Seclr4(Backtransform (CPU)) : 0.200 104.034 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2549.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.190 706.918 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.160 354.950 Mflops Seclr4(Backtransform (CPU)) : 0.020 1035.946 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.6, HORB = 0.0, DIAG = 4.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 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)) : 0.460 1817.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 615.762 Mflops Seclr4(Backtransform (CPU)) : 0.270 76.412 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.4 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)) : 0.620 1352.519 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 534.968 Mflops Seclr4(Backtransform (CPU)) : 0.180 114.861 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3505.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.820 462.216 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 719.002 Mflops Seclr4(Backtransform (CPU)) : 0.050 405.467 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 3.5 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 1100.392 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1331.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 338.582 Mflops Seclr4(Backtransform (CPU)) : 0.110 181.968 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 4.2 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2848.901 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 837.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 584.390 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.773 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 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)) : 1.150 733.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.880 290.003 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.791 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 5.1 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.3 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)) : 1.110 755.461 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.440 205.530 Mflops Seclr4(Backtransform (CPU)) : 0.030 681.758 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 6.6 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 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)) : 0.960 865.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 512.706 Mflops Seclr4(Backtransform (CPU)) : 0.040 508.070 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3046.878 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1082.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.240 258.697 Mflops Seclr4(Backtransform (CPU)) : 0.030 673.110 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 5.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.830 997.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 638.101 Mflops Seclr4(Backtransform (CPU)) : 0.050 405.592 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, 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) : 0.2 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2768.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1361.613 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.770 399.800 Mflops Seclr4(Backtransform (CPU)) : 0.050 406.456 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.3, HORB = 0.0, DIAG = 3.5 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2804.108 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1869.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 560.822 Mflops Seclr4(Backtransform (CPU)) : 0.670 29.926 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2768.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1000.704 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 542.865 Mflops Seclr4(Backtransform (CPU)) : 0.050 397.620 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 3.0 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2524.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 968.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.540 244.710 Mflops Seclr4(Backtransform (CPU)) : 0.110 183.134 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 5.6 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 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)) : 0.830 994.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 534.171 Mflops Seclr4(Backtransform (CPU)) : 0.040 500.411 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 1058.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 994.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.990 368.024 Mflops Seclr4(Backtransform (CPU)) : 0.040 500.411 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 4.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5484.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 875.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.890 281.973 Mflops Seclr4(Backtransform (CPU)) : 0.110 183.575 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.6, HORB = 0.0, DIAG = 5.0 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) : 0.0 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) : 0.5 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) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2500.890 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.220 676.470 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 576.121 Mflops Seclr4(Backtransform (CPU)) : 0.220 91.984 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 3.5 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) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3527.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 829.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 490.777 Mflops Seclr4(Backtransform (CPU)) : 0.050 402.712 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.820 1012.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.480 318.231 Mflops Seclr4(Backtransform (CPU)) : 0.040 497.025 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 4.4 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) : 0.0 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) : 0.8 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) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 922.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 522.380 Mflops Seclr4(Backtransform (CPU)) : 0.050 397.620 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.540 539.340 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 388.577 Mflops Seclr4(Backtransform (CPU)) : 0.040 497.025 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 4.5 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5501.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 771.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 489.063 Mflops Seclr4(Backtransform (CPU)) : 0.060 329.941 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2698.525 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 763.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 739.322 Mflops Seclr4(Backtransform (CPU)) : 0.040 499.459 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.2, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2733.420 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 2157.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 748.882 Mflops Seclr4(Backtransform (CPU)) : 0.050 403.004 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2885.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1055.516 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 986.351 Mflops Seclr4(Backtransform (CPU)) : 0.040 516.544 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.4, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7212.693 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 848.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 1202.116 Mflops Seclr4(Backtransform (CPU)) : 0.060 348.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.4 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) : 0.7 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) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 1049.969 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1191.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.990 393.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 705.089 Mflops TIME HAMILT (CPU) = 0.7, HNS = 4.1, HORB = 0.0, DIAG = 4.0 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3651.948 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.500 584.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.240 360.686 Mflops Seclr4(Backtransform (CPU)) : 0.220 95.748 Mflops TIME HAMILT (CPU) = 1.1, HNS = 3.8, HORB = 0.0, DIAG = 5.0 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.3 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2885.077 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 994.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 407.785 Mflops Seclr4(Backtransform (CPU)) : 0.120 174.073 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.2, HORB = 0.0, DIAG = 3.9 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2480.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 850.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 502.423 Mflops Seclr4(Backtransform (CPU)) : 0.240 87.907 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.7 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)) : 1.410 627.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 459.007 Mflops Seclr4(Backtransform (CPU)) : 0.070 296.229 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2389.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1755.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.380 339.284 Mflops Seclr4(Backtransform (CPU)) : 0.040 520.031 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 4.0 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2198.397 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 1504.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 488.533 Mflops Seclr4(Backtransform (CPU)) : 0.040 518.937 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.8, HORB = 0.0, DIAG = 3.1 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) : 0.4 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) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3236.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 1027.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.790 417.550 Mflops Seclr4(Backtransform (CPU)) : 0.050 420.411 Mflops TIME HAMILT (CPU) = 0.4, HNS = 4.1, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 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) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.460 639.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.680 524.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 568.099 Mflops Seclr4(Backtransform (CPU)) : 0.040 528.817 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.0, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3663.408 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1953.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 468.916 Mflops Seclr4(Backtransform (CPU)) : 0.280 75.388 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 3.3 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1336.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.270 694.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 470.386 Mflops Seclr4(Backtransform (CPU)) : 0.090 232.475 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2930.726 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 935.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 429.410 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.978 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 3.8 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) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.430 1993.895 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.290 347.467 Mflops Seclr4(Backtransform (CPU)) : 0.160 129.734 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 3.9 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 994.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1352.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.620 440.470 Mflops Seclr4(Backtransform (CPU)) : 0.070 298.412 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.6 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1290.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.910 446.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 467.474 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.669 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 4.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 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)) : 1.050 842.606 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.480 215.264 Mflops Seclr4(Backtransform (CPU)) : 0.040 529.920 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 6.6 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 986.115 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1344.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 597.646 Mflops Seclr4(Backtransform (CPU)) : 0.050 424.820 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.8, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2958.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1199.329 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 409.460 Mflops Seclr4(Backtransform (CPU)) : 0.030 700.337 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.1, HORB = 0.0, DIAG = 3.8 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) : 0.1 Time for legendre (hamilt) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4945.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.230 723.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.850 308.321 Mflops Seclr4(Backtransform (CPU)) : 0.070 300.769 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.1, HORB = 0.0, DIAG = 5.2 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) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 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)) : 0.970 895.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.800 413.453 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.653 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 3.9 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) : 0.3 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2198.397 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1948.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 476.319 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.578 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 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)) : 0.520 1648.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 846.790 Mflops Seclr4(Backtransform (CPU)) : 0.050 419.662 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4186.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.780 493.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.840 305.284 Mflops Seclr4(Backtransform (CPU)) : 0.070 304.829 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.8, HORB = 0.0, DIAG = 5.8 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 1123.676 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1055.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 410.043 Mflops Seclr4(Backtransform (CPU)) : 0.040 526.613 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.4, HORB = 0.0, DIAG = 4.0 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) : 0.1 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) : 0.0 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3640.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.080 809.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.030 289.073 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.841 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 5.2 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 7.1 Wall Time for VxV (hns) : 0.5 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2427.008 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.880 303.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.050 128.725 Mflops Seclr4(Backtransform (CPU)) : 0.100 207.920 Mflops TIME HAMILT (CPU) = 0.8, HNS = 7.3, HORB = 0.0, DIAG = 12.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.510 565.701 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.860 465.335 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.850 168.472 Mflops Seclr4(Backtransform (CPU)) : 0.060 348.147 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 9.3 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2622.797 Mflops Seclr4(Transform to eig.problem (CPU)) : 5.030 172.072 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.130 161.856 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.776 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 12.3 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 6.9 Wall Time for VxV (hns) : 0.5 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1311.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.640 527.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.590 120.337 Mflops Seclr4(Backtransform (CPU)) : 0.050 422.317 Mflops TIME HAMILT (CPU) = 0.3, HNS = 7.2, HORB = 0.0, DIAG = 11.5 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) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 5.9 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.190 242.443 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.540 340.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.770 241.935 Mflops Seclr4(Backtransform (CPU)) : 0.040 527.896 Mflops TIME HAMILT (CPU) = 0.6, HNS = 6.1, HORB = 0.0, DIAG = 8.5 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2921.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.860 471.219 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 512.554 Mflops Seclr4(Backtransform (CPU)) : 0.040 526.613 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 1033.632 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1142.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.260 184.931 Mflops Seclr4(Backtransform (CPU)) : 0.080 258.814 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 7.4 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2894.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1033.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.620 250.577 Mflops Seclr4(Backtransform (CPU)) : 0.030 690.171 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.8, HORB = 0.0, DIAG = 5.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.330 879.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1209.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.100 283.247 Mflops Seclr4(Backtransform (CPU)) : 0.060 353.410 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 5.2 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.450 637.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1102.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.080 225.744 Mflops Seclr4(Backtransform (CPU)) : 0.060 350.455 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 6.4 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) : 0.1 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) : 3.0 Wall Time for VxV (hns) : 0.3 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1786.198 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.550 336.225 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.720 307.303 Mflops Seclr4(Backtransform (CPU)) : 0.230 91.231 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.3, HORB = 0.0, DIAG = 6.7 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2589.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 881.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.930 289.964 Mflops Seclr4(Backtransform (CPU)) : 0.150 139.593 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.9, HORB = 0.0, DIAG = 5.2 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3595.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.770 487.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.930 166.003 Mflops Seclr4(Backtransform (CPU)) : 0.060 347.417 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 8.8 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2866.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.500 191.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.340 137.504 Mflops Seclr4(Backtransform (CPU)) : 0.190 109.480 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.7, HORB = 0.0, DIAG = 13.1 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) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 1020.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.500 342.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.120 277.468 Mflops Seclr4(Backtransform (CPU)) : 0.040 507.656 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.6, HORB = 0.0, DIAG = 7.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.2 Wall Time for VxV (hns) : 0.4 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5661.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.940 437.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.930 386.475 Mflops Seclr4(Backtransform (CPU)) : 0.230 90.656 Mflops TIME HAMILT (CPU) = 0.5, HNS = 5.5, HORB = 0.0, DIAG = 5.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4082.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 752.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.700 308.964 Mflops Seclr4(Backtransform (CPU)) : 0.690 30.410 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.8, HORB = 0.0, DIAG = 5.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 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)) : 0.980 861.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 400.431 Mflops Seclr4(Backtransform (CPU)) : 0.290 71.596 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 4.1 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) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 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) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5661.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 893.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.360 259.718 Mflops Seclr4(Backtransform (CPU)) : 0.070 294.666 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 5.4 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.360 788.862 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.130 753.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.770 410.095 Mflops Seclr4(Backtransform (CPU)) : 0.070 295.288 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.6, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.7 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)) : 0.690 1242.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.240 352.829 Mflops Seclr4(Backtransform (CPU)) : 0.060 345.958 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 4.1 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) : 0.2 Time for legendre (hamilt) : 0.3 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2565.426 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.990 425.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 480.335 Mflops Seclr4(Backtransform (CPU)) : 0.120 169.661 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 4.6 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) : 0.4 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) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2344.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1041.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 893.025 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.257 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 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)) : 0.430 1968.815 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 783.880 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.780 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.440 1917.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 865.547 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.257 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 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)) : 2.030 414.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 491.949 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.923 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 4.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 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)) : 0.710 1184.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 502.979 Mflops Seclr4(Backtransform (CPU)) : 0.040 512.403 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.1, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1990.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.950 428.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.640 306.189 Mflops Seclr4(Backtransform (CPU)) : 0.200 102.047 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.2, HORB = 0.0, DIAG = 5.9 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3460.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.150 722.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.780 292.975 Mflops Seclr4(Backtransform (CPU)) : 0.200 101.614 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.2, HORB = 0.0, DIAG = 5.2 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) : 0.1 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) : 0.4 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) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3538.659 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1975.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.160 358.345 Mflops Seclr4(Backtransform (CPU)) : 0.040 510.060 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.5, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2813.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.490 566.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.330 259.864 Mflops Seclr4(Backtransform (CPU)) : 0.310 66.257 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 6.2 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) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4673.513 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1379.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.850 393.559 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.923 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.0, HORB = 0.0, DIAG = 3.6 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 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)) : 1.920 431.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 685.661 Mflops Seclr4(Backtransform (CPU)) : 0.200 101.398 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.9 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)) : 0.880 931.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 414.154 Mflops Seclr4(Backtransform (CPU)) : 0.160 125.939 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 3.7 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 1.6 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)) : 0.420 1977.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 779.891 Mflops Seclr4(Backtransform (CPU)) : 0.050 406.456 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3095.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.370 610.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.600 309.591 Mflops Seclr4(Backtransform (CPU)) : 0.060 340.156 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 5.1 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 1092.271 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 1444.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 811.401 Mflops Seclr4(Backtransform (CPU)) : 0.050 404.417 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.3 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3115.675 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1911.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 560.822 Mflops Seclr4(Backtransform (CPU)) : 0.040 506.834 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.0, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2786.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1370.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 700.962 Mflops Seclr4(Backtransform (CPU)) : 0.050 403.751 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 2.4 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) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2750.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.050 402.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 390.210 Mflops Seclr4(Backtransform (CPU)) : 0.040 500.411 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 5.0 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) : 0.0 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 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)) : 1.130 723.363 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 446.667 Mflops Seclr4(Backtransform (CPU)) : 0.140 142.062 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 1128.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1249.487 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 707.770 Mflops Seclr4(Backtransform (CPU)) : 0.050 400.425 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3037.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1025.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 535.965 Mflops Seclr4(Backtransform (CPU)) : 0.100 201.502 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2839.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1936.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 597.875 Mflops Seclr4(Backtransform (CPU)) : 0.050 404.417 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.7, HORB = 0.0, DIAG = 2.5 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) : 0.0 Time for us (hamilt) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2804.108 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 989.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 992.605 Mflops Seclr4(Backtransform (CPU)) : 0.040 501.264 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3527.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1144.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 783.880 Mflops Seclr4(Backtransform (CPU)) : 0.190 105.977 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3460.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1845.742 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 629.230 Mflops Seclr4(Backtransform (CPU)) : 0.040 497.025 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3416.774 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.290 635.679 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 506.189 Mflops Seclr4(Backtransform (CPU)) : 0.050 403.004 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.0, HORB = 0.0, DIAG = 3.6 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 1044.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 915.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.380 321.412 Mflops Seclr4(Backtransform (CPU)) : 0.050 401.284 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 4.6 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) : 0.1 Time for legendre (hamilt) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2733.420 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.200 683.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 692.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 671.674 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.4, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2557.299 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 927.372 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.730 301.665 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.791 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 4.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3165.446 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.500 569.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 619.326 Mflops Seclr4(Backtransform (CPU)) : 0.030 690.461 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 3.5 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3246.176 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1153.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 667.785 Mflops Seclr4(Backtransform (CPU)) : 0.180 117.025 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2939.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.360 648.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 338.895 Mflops Seclr4(Backtransform (CPU)) : 0.040 528.817 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 5.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3297.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1348.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 686.148 Mflops Seclr4(Backtransform (CPU)) : 0.080 266.065 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2930.726 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.250 703.374 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.970 295.287 Mflops Seclr4(Backtransform (CPU)) : 0.040 527.714 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 5.4 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) : 0.0 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) : 0.0 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5752.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1391.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 653.637 Mflops Seclr4(Backtransform (CPU)) : 0.060 343.640 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.5 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3494.008 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1331.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 597.905 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.055 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.0, 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) : 0.1 Time for us (hamilt) : 0.2 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) : 0.0 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 1085.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 508.074 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.637 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.0 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)) : 1.080 803.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 609.299 Mflops Seclr4(Backtransform (CPU)) : 0.100 209.327 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.1 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) : 0.2 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) : 0.1 Time for VxV (hns) : 1.5 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)) : 0.500 1741.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 703.825 Mflops Seclr4(Backtransform (CPU)) : 0.130 161.358 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4854.016 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.250 698.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 579.584 Mflops Seclr4(Backtransform (CPU)) : 0.050 420.411 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 3.4 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2672.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.380 639.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.970 395.948 Mflops Seclr4(Backtransform (CPU)) : 0.220 96.148 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 4.7 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) : 0.3 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) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3256.363 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1418.093 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 633.671 Mflops Seclr4(Backtransform (CPU)) : 0.070 301.551 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.7, 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 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)) : 1.580 539.222 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.440 330.221 Mflops Seclr4(Backtransform (CPU)) : 0.050 413.404 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.5, HORB = 0.0, DIAG = 5.1 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 1055.149 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.770 308.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 402.672 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.276 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.0, HORB = 0.0, DIAG = 5.9 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 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)) : 0.510 1665.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 1058.290 Mflops Seclr4(Backtransform (CPU)) : 0.050 412.532 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for legendre (hamilt) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 1065.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1181.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 639.112 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.900 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.2, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3236.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 824.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 479.409 Mflops Seclr4(Backtransform (CPU)) : 0.050 420.411 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 7258.199 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1244.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 433.325 Mflops Seclr4(Backtransform (CPU)) : 0.190 109.203 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3617.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 834.856 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.840 239.188 Mflops Seclr4(Backtransform (CPU)) : 0.140 147.894 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 6.1 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 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) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3516.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1455.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.260 264.134 Mflops Seclr4(Backtransform (CPU)) : 0.590 34.813 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.2, HORB = 0.0, DIAG = 5.5 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4763.194 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 786.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.330 264.011 Mflops Seclr4(Backtransform (CPU)) : 0.150 138.383 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 5.6 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) : 0.0 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) : 0.5 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) : 0.1 Time for VxV (hns) : 3.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2839.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1234.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 728.181 Mflops Seclr4(Backtransform (CPU)) : 0.040 516.755 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.1, HORB = 0.0, DIAG = 2.4 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3165.446 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 909.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.000 227.912 Mflops Seclr4(Backtransform (CPU)) : 0.060 348.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 6.1 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 1528.042 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1893.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 483.880 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.414 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4869.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.750 500.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.090 285.727 Mflops Seclr4(Backtransform (CPU)) : 0.050 421.291 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 5.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5824.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 1027.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.780 308.191 Mflops Seclr4(Backtransform (CPU)) : 0.240 86.634 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 4.9 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) : 0.0 Time for us (hamilt) : 0.1 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) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 1004.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.080 781.397 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.920 385.346 Mflops Seclr4(Backtransform (CPU)) : 0.040 513.489 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 4.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3175.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1905.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 879.359 Mflops Seclr4(Backtransform (CPU)) : 0.040 518.937 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.6 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)) : 0.780 1106.156 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 608.678 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.125 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2198.397 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1224.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 1256.227 Mflops Seclr4(Backtransform (CPU)) : 0.040 518.937 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2614.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 980.456 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 804.477 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.900 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.4, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.8 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3561.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 949.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 525.143 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.276 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 3.2 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5788.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1887.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.140 279.630 Mflops Seclr4(Backtransform (CPU)) : 0.100 211.602 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 4.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2060.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1331.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 482.858 Mflops Seclr4(Backtransform (CPU)) : 0.140 149.206 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.3 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 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)) : 0.460 1852.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.650 428.665 Mflops Seclr4(Backtransform (CPU)) : 0.050 413.404 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.8 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)) : 1.170 728.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 688.462 Mflops Seclr4(Backtransform (CPU)) : 0.060 344.503 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 2.9 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) : 0.1 Time for legendre (hamilt) : 0.0 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) : 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) : 2.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3135.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 855.142 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 453.328 Mflops Seclr4(Backtransform (CPU)) : 0.300 68.610 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.7, HORB = 0.0, DIAG = 3.9 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2830.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1102.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 430.559 Mflops Seclr4(Backtransform (CPU)) : 0.030 687.554 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.9, HORB = 0.0, DIAG = 3.5 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1294.955 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1017.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 423.628 Mflops Seclr4(Backtransform (CPU)) : 0.040 517.846 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, HORB = 0.0, DIAG = 3.8 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) : 0.2 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2821.968 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1840.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 917.713 Mflops Seclr4(Backtransform (CPU)) : 0.040 520.170 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.490 586.940 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.030 425.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.680 245.812 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.125 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 7.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 970.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1622.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 489.222 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.791 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 3.2 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) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1402.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 934.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 441.592 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.923 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.8, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 1078.503 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.470 572.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.270 262.680 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.923 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 6.0 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 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)) : 0.780 1075.079 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.530 316.737 Mflops Seclr4(Backtransform (CPU)) : 0.090 227.253 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 4.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.230 679.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.610 308.734 Mflops Seclr4(Backtransform (CPU)) : 0.150 137.541 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.9, HORB = 0.0, DIAG = 5.1 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.3 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2786.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.110 753.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.070 363.039 Mflops Seclr4(Backtransform (CPU)) : 0.050 412.624 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2573.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 2022.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.800 235.911 Mflops Seclr4(Backtransform (CPU)) : 0.050 412.532 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.5, HORB = 0.0, DIAG = 5.4 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.960 879.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 504.579 Mflops Seclr4(Backtransform (CPU)) : 0.120 171.163 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 3.4 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2533.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 960.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 705.398 Mflops Seclr4(Backtransform (CPU)) : 0.040 510.234 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.2, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3471.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2032.287 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 392.574 Mflops Seclr4(Backtransform (CPU)) : 0.050 407.321 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5519.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 909.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 399.969 Mflops Seclr4(Backtransform (CPU)) : 0.040 506.990 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.6, HORB = 0.0, DIAG = 3.8 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) : 0.1 Time for legendre (hamilt) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2768.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 933.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.860 387.219 Mflops Seclr4(Backtransform (CPU)) : 0.040 513.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 3.9 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5501.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 801.256 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 833.630 Mflops Seclr4(Backtransform (CPU)) : 0.280 72.273 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.2 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) : 0.1 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)) : 0.500 1687.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.210 350.533 Mflops Seclr4(Backtransform (CPU)) : 0.050 406.326 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 3.8 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3086.065 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.410 590.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.500 317.424 Mflops Seclr4(Backtransform (CPU)) : 0.230 87.586 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.1, HORB = 0.0, DIAG = 5.2 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3076.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1025.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.110 356.092 Mflops Seclr4(Backtransform (CPU)) : 0.050 402.038 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.1, HORB = 0.0, DIAG = 4.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5466.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1640.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 942.558 Mflops Seclr4(Backtransform (CPU)) : 0.050 398.624 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 1044.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1086.374 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 491.572 Mflops Seclr4(Backtransform (CPU)) : 0.240 83.601 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1362.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.930 423.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.360 171.363 Mflops Seclr4(Backtransform (CPU)) : 0.230 87.422 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 8.7 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.5 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) : 0.1 Time for VxV (hns) : 4.9 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2263.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.200 678.984 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.860 379.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 501.605 Mflops TIME HAMILT (CPU) = 0.6, HNS = 5.1, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.350 801.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.460 576.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.670 197.821 Mflops Seclr4(Backtransform (CPU)) : 0.040 501.264 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.2, HORB = 0.0, DIAG = 7.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 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) : 0.1 Time for VxV (hns) : 6.4 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.540 522.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1007.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.820 295.494 Mflops Seclr4(Backtransform (CPU)) : 0.030 671.187 Mflops TIME HAMILT (CPU) = 0.6, HNS = 6.7, HORB = 0.0, DIAG = 5.2 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.460 609.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.730 225.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.520 248.151 Mflops Seclr4(Backtransform (CPU)) : 0.050 401.011 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.8, HORB = 0.0, DIAG = 8.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.1 Wall Time for VxV (hns) : 0.3 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2292.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.540 535.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.250 338.582 Mflops Seclr4(Backtransform (CPU)) : 0.050 404.728 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.2, HORB = 0.0, DIAG = 5.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 6.4 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3056.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.040 271.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.010 122.130 Mflops Seclr4(Backtransform (CPU)) : 0.120 168.637 Mflops TIME HAMILT (CPU) = 0.7, HNS = 6.5, HORB = 0.0, DIAG = 12.3 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3017.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.890 431.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.270 254.420 Mflops Seclr4(Backtransform (CPU)) : 0.040 501.605 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.0, HORB = 0.0, DIAG = 6.3 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2733.420 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.260 362.843 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.520 167.694 Mflops Seclr4(Backtransform (CPU)) : 0.040 503.755 Mflops TIME HAMILT (CPU) = 0.8, HNS = 5.8, HORB = 0.0, DIAG = 8.9 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.500 238.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.130 217.257 Mflops Seclr4(Backtransform (CPU)) : 0.050 403.751 Mflops TIME HAMILT (CPU) = 0.2, HNS = 4.2, HORB = 0.0, DIAG = 8.8 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2573.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.340 254.275 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.850 127.952 Mflops Seclr4(Backtransform (CPU)) : 0.160 127.515 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.7, HORB = 0.0, DIAG = 12.5 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) : 0.1 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) : 11.3 Wall Time for VxV (hns) : 0.3 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.680 171.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.820 474.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.480 177.531 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.900 Mflops TIME HAMILT (CPU) = 0.5, HNS = 11.5, HORB = 0.0, DIAG = 10.0 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.9 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4173.655 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.250 389.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.020 290.702 Mflops Seclr4(Backtransform (CPU)) : 0.210 100.307 Mflops TIME HAMILT (CPU) = 0.3, HNS = 4.1, HORB = 0.0, DIAG = 6.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3595.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.010 429.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.480 153.797 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.460 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 9.6 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2240.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.010 434.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 464.129 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.841 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.1, HORB = 0.0, DIAG = 4.7 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) : 0.0 Time for us (hamilt) : 0.1 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) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1587.731 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1190.799 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.940 231.410 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.637 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.7, HORB = 0.0, DIAG = 5.9 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.3 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) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3527.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1085.372 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 410.468 Mflops Seclr4(Backtransform (CPU)) : 0.190 108.332 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 3.8 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2866.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 827.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 462.411 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.687 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2191.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.410 354.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.720 418.956 Mflops Seclr4(Backtransform (CPU)) : 0.060 345.230 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 5.3 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2912.409 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1180.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 423.623 Mflops Seclr4(Backtransform (CPU)) : 0.040 525.513 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 3.6 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 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) : 0.1 Time for VxV (hns) : 1.8 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)) : 0.920 934.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 882.139 Mflops Seclr4(Backtransform (CPU)) : 0.040 514.378 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.0, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2876.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 2006.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.440 259.100 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.460 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 5.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5752.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1150.402 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 1055.415 Mflops Seclr4(Backtransform (CPU)) : 0.050 412.368 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5643.937 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 984.408 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 503.923 Mflops Seclr4(Backtransform (CPU)) : 0.190 108.332 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.3 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) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3195.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1835.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 460.161 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.900 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.9, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2374.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.260 378.173 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 367.600 Mflops Seclr4(Backtransform (CPU)) : 0.040 523.474 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 5.5 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 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)) : 0.900 949.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.690 308.824 Mflops Seclr4(Backtransform (CPU)) : 0.070 299.128 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 4.7 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1917.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1065.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 398.063 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.125 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 3.9 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 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) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2047.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1654.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.990 383.539 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.687 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.7, HORB = 0.0, DIAG = 3.7 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) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2894.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1929.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.480 332.663 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.103 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.0, HORB = 0.0, DIAG = 4.1 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 1078.503 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1219.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.720 412.369 Mflops Seclr4(Backtransform (CPU)) : 0.060 341.602 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1899.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1238.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.720 306.333 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.276 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.5, HORB = 0.0, DIAG = 4.6 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2381.597 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 866.035 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.230 353.922 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.578 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.6, HORB = 0.0, DIAG = 4.4 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1675.824 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1643.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.010 284.180 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.779 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.7, HORB = 0.0, DIAG = 4.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.0 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) : 0.1 Time for VxV (hns) : 1.3 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)) : 0.430 1975.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 473.795 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.016 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.2 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4748.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.820 469.599 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 764.806 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.779 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3549.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 968.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 614.033 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.897 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3561.126 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.440 593.521 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 402.672 Mflops Seclr4(Backtransform (CPU)) : 0.040 517.846 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.7, HORB = 0.0, DIAG = 4.4 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 1011.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.350 361.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.380 475.786 Mflops Seclr4(Backtransform (CPU)) : 0.260 79.333 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 5.3 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) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 1081.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.120 753.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.650 241.981 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.791 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 6.1 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) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6988.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 901.679 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 435.052 Mflops Seclr4(Backtransform (CPU)) : 0.120 172.292 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.4 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)) : 2.040 413.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 568.289 Mflops Seclr4(Backtransform (CPU)) : 0.040 519.071 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 4.1 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) : 0.1 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) : 0.8 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) : 0.1 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)) : 0.840 1007.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 584.864 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.153 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 3.4 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)) : 1.680 497.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 462.460 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.780 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.7, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.4 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)) : 0.380 2242.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 414.585 Mflops Seclr4(Backtransform (CPU)) : 0.210 98.429 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2557.299 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1318.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 839.710 Mflops Seclr4(Backtransform (CPU)) : 0.020 1026.979 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 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)) : 2.680 312.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.220 264.948 Mflops Seclr4(Backtransform (CPU)) : 0.160 127.830 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 7.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 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)) : 1.440 582.335 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.170 268.125 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.055 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.2, HORB = 0.0, DIAG = 5.7 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1219.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.250 672.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 487.671 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.378 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.0, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.790 1064.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 544.487 Mflops Seclr4(Backtransform (CPU)) : 0.060 345.315 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.6 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)) : 0.510 1628.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 479.414 Mflops Seclr4(Backtransform (CPU)) : 0.040 513.592 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 1020.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1382.863 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 446.549 Mflops Seclr4(Backtransform (CPU)) : 0.220 94.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 1092.271 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.240 687.074 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.470 254.130 Mflops Seclr4(Backtransform (CPU)) : 0.050 413.404 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 6.0 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3115.675 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 771.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 457.814 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.923 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.7 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2516.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1977.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 540.217 Mflops Seclr4(Backtransform (CPU)) : 0.040 508.070 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.0 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)) : 0.090 3056.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1684.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 476.360 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.127 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 940.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 525.674 Mflops Seclr4(Backtransform (CPU)) : 0.050 405.592 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.9, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 1078.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 647.629 Mflops Seclr4(Backtransform (CPU)) : 0.050 406.456 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3115.675 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 737.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 483.467 Mflops Seclr4(Backtransform (CPU)) : 0.050 405.467 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 3.6 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3449.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.100 752.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.170 348.238 Mflops Seclr4(Backtransform (CPU)) : 0.050 401.183 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 4.4 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) : 0.0 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) : 0.0 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3115.675 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1869.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 768.249 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.923 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3066.430 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1761.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 689.947 Mflops Seclr4(Backtransform (CPU)) : 0.440 46.090 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.0, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2500.890 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1587.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 628.795 Mflops Seclr4(Backtransform (CPU)) : 0.040 505.910 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2715.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 958.565 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 617.258 Mflops Seclr4(Backtransform (CPU)) : 0.050 401.284 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5431.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1293.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 996.673 Mflops Seclr4(Backtransform (CPU)) : 0.050 401.284 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3115.675 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1274.595 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 547.143 Mflops Seclr4(Backtransform (CPU)) : 0.040 501.264 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.2 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 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.000 415.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 510.343 Mflops Seclr4(Backtransform (CPU)) : 0.060 338.713 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.8 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)) : 0.410 2025.815 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 663.141 Mflops Seclr4(Backtransform (CPU)) : 0.230 88.360 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2307.178 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.270 654.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 808.354 Mflops Seclr4(Backtransform (CPU)) : 0.050 406.456 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 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)) : 0.710 1177.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 709.891 Mflops Seclr4(Backtransform (CPU)) : 0.050 408.187 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.260 1044.590 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.620 502.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.070 353.868 Mflops Seclr4(Backtransform (CPU)) : 0.050 401.284 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 5.0 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 976.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1607.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 950.755 Mflops Seclr4(Backtransform (CPU)) : 0.160 125.939 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.1 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2876.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.180 731.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 625.218 Mflops Seclr4(Backtransform (CPU)) : 0.040 526.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.6, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.4 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)) : 0.820 1038.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.080 368.819 Mflops Seclr4(Backtransform (CPU)) : 0.260 79.501 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 1040.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.670 1304.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.500 332.847 Mflops Seclr4(Backtransform (CPU)) : 0.050 420.411 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 4.5 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) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 0.0 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 997.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 964.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 438.510 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.653 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 3.9 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.940 909.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 941.786 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.773 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.1 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) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2622.797 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.730 317.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 437.133 Mflops Seclr4(Backtransform (CPU)) : 0.030 688.725 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 5.5 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) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2598.106 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 996.948 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 782.991 Mflops Seclr4(Backtransform (CPU)) : 0.040 513.297 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.2, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2821.968 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1244.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.580 437.514 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.136 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.2, HORB = 0.0, DIAG = 3.4 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.5 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) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3527.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1019.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.590 314.425 Mflops Seclr4(Backtransform (CPU)) : 0.040 520.170 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 4.5 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) : 0.2 Time for legendre (hamilt) : 0.1 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) : 1.0 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) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5733.902 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.270 677.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 616.549 Mflops Seclr4(Backtransform (CPU)) : 0.050 420.546 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.8, HORB = 0.0, DIAG = 3.2 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) : 0.2 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1258.334 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.800 1085.313 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 639.595 Mflops Seclr4(Backtransform (CPU)) : 0.050 423.204 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.1, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3175.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1032.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.980 287.228 Mflops Seclr4(Backtransform (CPU)) : 0.180 116.573 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 5.1 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 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)) : 0.740 1162.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 507.425 Mflops Seclr4(Backtransform (CPU)) : 0.080 262.842 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2894.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 964.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 521.472 Mflops Seclr4(Backtransform (CPU)) : 0.260 81.385 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.7, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3135.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 1693.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 990.164 Mflops Seclr4(Backtransform (CPU)) : 0.040 520.170 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.1, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 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)) : 0.480 1763.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.380 474.280 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.136 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.370 765.115 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 965.089 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 536.669 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 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)) : 0.440 1930.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 730.562 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.016 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.0 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)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1727.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 594.099 Mflops Seclr4(Backtransform (CPU)) : 0.320 65.021 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 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)) : 0.640 1335.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 863.303 Mflops Seclr4(Backtransform (CPU)) : 0.040 523.474 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.0, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1234.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 1014.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 485.454 Mflops Seclr4(Backtransform (CPU)) : 0.030 696.496 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 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)) : 0.830 1016.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 658.018 Mflops Seclr4(Backtransform (CPU)) : 0.040 519.071 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1639.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1705.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 813.525 Mflops Seclr4(Backtransform (CPU)) : 0.050 412.624 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 998.288 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1784.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 522.468 Mflops Seclr4(Backtransform (CPU)) : 0.120 172.292 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3471.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.630 1322.599 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 740.656 Mflops Seclr4(Backtransform (CPU)) : 0.190 108.355 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.1 Time for VxV (hns) : 3.0 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)) : 0.800 1044.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 692.254 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.780 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.2, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2813.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.790 302.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 409.168 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.047 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.0, HORB = 0.0, DIAG = 5.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 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)) : 0.680 1244.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 829.991 Mflops Seclr4(Backtransform (CPU)) : 0.190 109.509 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1851.639 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.480 562.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.580 310.331 Mflops Seclr4(Backtransform (CPU)) : 0.050 407.321 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.2, HORB = 0.0, DIAG = 5.3 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) : 0.2 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) : 0.5 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) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.730 382.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 873.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.920 382.905 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.055 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 4.7 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.870 963.864 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 445.451 Mflops Seclr4(Backtransform (CPU)) : 0.040 511.318 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3076.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 965.795 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 679.414 Mflops Seclr4(Backtransform (CPU)) : 0.040 513.592 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.6 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) : 0.0 Time for legendre (hamilt) : 0.2 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) : 0.7 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) : 0.1 Time for VxV (hns) : 3.4 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)) : 1.620 515.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 495.346 Mflops Seclr4(Backtransform (CPU)) : 0.090 229.236 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.6, HORB = 0.0, DIAG = 4.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3993.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 952.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 517.631 Mflops Seclr4(Backtransform (CPU)) : 0.050 413.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.2 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)) : 0.060 4614.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1122.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 448.358 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.874 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 3.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.460 1805.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 483.601 Mflops Seclr4(Backtransform (CPU)) : 0.040 508.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.9 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) : 0.0 Time for legendre (hamilt) : 0.4 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) : 1.0 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) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1270.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1197.945 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 517.631 Mflops Seclr4(Backtransform (CPU)) : 0.150 136.352 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.8, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2813.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1834.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 669.769 Mflops Seclr4(Backtransform (CPU)) : 0.040 513.489 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.9, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3076.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.270 365.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 492.198 Mflops Seclr4(Backtransform (CPU)) : 0.050 406.456 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.5, HORB = 0.0, DIAG = 4.7 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.3 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3942.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 985.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 399.969 Mflops Seclr4(Backtransform (CPU)) : 0.050 405.592 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.1, HORB = 0.0, DIAG = 3.7 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 5.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5519.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 909.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.410 323.729 Mflops Seclr4(Backtransform (CPU)) : 0.290 69.930 Mflops TIME HAMILT (CPU) = 0.9, HNS = 5.7, HORB = 0.0, DIAG = 4.7 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 5.6 Wall Time for VxV (hns) : 0.4 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2129.703 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.870 214.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.680 300.936 Mflops Seclr4(Backtransform (CPU)) : 0.100 203.228 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.8, HORB = 0.0, DIAG = 7.8 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 928.774 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 733.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 453.061 Mflops Seclr4(Backtransform (CPU)) : 0.060 340.156 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.3, HORB = 0.0, DIAG = 4.0 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 10.0 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3505.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1274.595 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.800 233.676 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.923 Mflops TIME HAMILT (CPU) = 0.6, HNS = 10.2, HORB = 0.0, DIAG = 5.6 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 5.6 Wall Time for VxV (hns) : 0.6 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.850 326.760 Mflops Seclr4(Transform to eig.problem (CPU)) : 6.730 123.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.630 306.056 Mflops Seclr4(Backtransform (CPU)) : 0.170 119.800 Mflops TIME HAMILT (CPU) = 0.3, HNS = 5.8, HORB = 0.0, DIAG = 11.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3438.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.220 256.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.290 256.502 Mflops Seclr4(Backtransform (CPU)) : 0.070 289.092 Mflops TIME HAMILT (CPU) = 0.6, HNS = 4.5, HORB = 0.0, DIAG = 7.7 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3416.774 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.500 234.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.900 223.136 Mflops Seclr4(Backtransform (CPU)) : 0.040 503.755 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.8, HORB = 0.0, DIAG = 8.5 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) : 0.3 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3017.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 1273.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 487.163 Mflops Seclr4(Backtransform (CPU)) : 0.040 501.605 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.8, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3416.774 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.190 374.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 674.918 Mflops Seclr4(Backtransform (CPU)) : 0.170 118.531 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1335.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 355.024 Mflops Seclr4(Backtransform (CPU)) : 0.030 668.806 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 3.8 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1384.307 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.760 1092.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.720 407.149 Mflops Seclr4(Backtransform (CPU)) : 0.040 508.070 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.2 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2533.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.110 268.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 359.526 Mflops Seclr4(Backtransform (CPU)) : 0.130 156.995 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.7, HORB = 0.0, DIAG = 6.4 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) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.670 168.980 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 791.206 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 411.966 Mflops Seclr4(Backtransform (CPU)) : 0.040 514.577 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 5.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2307.178 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 1169.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 459.521 Mflops Seclr4(Backtransform (CPU)) : 0.040 508.070 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.6, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for us (hamilt) : 0.2 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2750.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.690 1196.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 504.767 Mflops Seclr4(Backtransform (CPU)) : 0.050 404.728 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.7, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 7.3 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6921.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.220 196.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.370 118.191 Mflops Seclr4(Backtransform (CPU)) : 0.040 508.070 Mflops TIME HAMILT (CPU) = 0.7, HNS = 7.5, HORB = 0.0, DIAG = 13.7 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) : 0.0 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) : 0.3 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) : 0.1 Time for VxV (hns) : 6.7 Wall Time for VxV (hns) : 0.2 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2804.108 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.870 293.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.630 242.256 Mflops Seclr4(Backtransform (CPU)) : 0.040 523.542 Mflops TIME HAMILT (CPU) = 0.3, HNS = 6.8, HORB = 0.0, DIAG = 7.6 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 6.0 Wall Time for VxV (hns) : 0.2 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2336.757 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.440 189.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.020 279.016 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.834 Mflops TIME HAMILT (CPU) = 0.3, HNS = 6.1, HORB = 0.0, DIAG = 8.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3145.475 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 954.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 605.546 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 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)) : 0.850 999.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.920 387.798 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.016 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 3.9 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) : 0.0 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) : 0.8 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) : 1.3 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5752.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1232.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.840 299.584 Mflops Seclr4(Backtransform (CPU)) : 0.040 526.789 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.6, HORB = 0.0, DIAG = 4.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 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)) : 0.640 1326.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 674.030 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.016 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.7 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) : 0.1 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)) : 0.750 1164.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.430 262.972 Mflops Seclr4(Backtransform (CPU)) : 0.050 424.980 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 5.3 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) : 0.1 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) : 0.7 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) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1719.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.400 242.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.840 227.354 Mflops Seclr4(Backtransform (CPU)) : 0.060 344.606 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.1, HORB = 0.0, DIAG = 8.5 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) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3115.675 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.340 627.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.060 276.267 Mflops Seclr4(Backtransform (CPU)) : 0.060 349.028 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 5.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5697.802 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.410 606.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.010 378.592 Mflops Seclr4(Backtransform (CPU)) : 0.050 423.282 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 4.5 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.7 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)) : 0.430 1943.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 679.591 Mflops Seclr4(Backtransform (CPU)) : 0.050 412.624 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3135.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.680 1244.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 709.929 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.136 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 2.1 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2839.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1936.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 742.459 Mflops Seclr4(Backtransform (CPU)) : 0.050 422.391 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5788.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.160 748.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.230 273.680 Mflops Seclr4(Backtransform (CPU)) : 0.050 427.755 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.8, HORB = 0.0, DIAG = 5.5 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 985.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1335.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 438.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 683.334 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 3.4 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3105.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.340 358.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 532.420 Mflops Seclr4(Backtransform (CPU)) : 0.050 413.501 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 4.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2321.936 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1160.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 592.835 Mflops Seclr4(Backtransform (CPU)) : 0.070 294.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2768.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1931.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 659.194 Mflops Seclr4(Backtransform (CPU)) : 0.040 513.592 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.3, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for overlaps (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1107.445 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 598.619 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.874 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.0, 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) : 0.0 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) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3549.881 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 936.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 684.314 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.897 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2028.503 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.270 670.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.640 312.077 Mflops Seclr4(Backtransform (CPU)) : 0.060 351.992 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 5.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 977.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 640.142 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.874 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.390 197.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1919.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 441.924 Mflops Seclr4(Backtransform (CPU)) : 0.040 511.409 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 4.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 791.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 501.106 Mflops Seclr4(Backtransform (CPU)) : 0.080 254.035 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2795.206 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2045.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1007.281 Mflops Seclr4(Backtransform (CPU)) : 0.040 511.318 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, 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) : 0.1 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) : 1.0 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) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3086.065 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 786.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 569.735 Mflops Seclr4(Backtransform (CPU)) : 0.050 411.749 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.7, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4703.281 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 742.623 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 620.213 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.136 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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)) : 1.110 757.867 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.050 276.949 Mflops Seclr4(Backtransform (CPU)) : 0.060 341.602 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 5.3 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3086.065 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.310 636.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 500.443 Mflops Seclr4(Backtransform (CPU)) : 0.050 407.321 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.440 192.265 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.720 1153.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 808.354 Mflops Seclr4(Backtransform (CPU)) : 0.260 78.165 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 1164.669 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1612.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 707.647 Mflops Seclr4(Backtransform (CPU)) : 0.040 511.318 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2786.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.990 420.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 546.338 Mflops Seclr4(Backtransform (CPU)) : 0.040 510.234 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 4.2 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.450 572.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 517.498 Mflops Seclr4(Backtransform (CPU)) : 0.040 513.592 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.0, HORB = 0.0, DIAG = 3.7 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) : 0.1 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 1157.274 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.420 586.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 531.571 Mflops Seclr4(Backtransform (CPU)) : 0.050 407.321 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3527.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2064.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.200 352.746 Mflops Seclr4(Backtransform (CPU)) : 0.050 411.661 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 3.8 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3135.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.740 486.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.930 385.252 Mflops Seclr4(Backtransform (CPU)) : 0.050 411.661 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 4.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2500.890 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.170 705.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.310 332.445 Mflops Seclr4(Backtransform (CPU)) : 0.140 144.546 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.8, HORB = 0.0, DIAG = 4.7 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) : 0.1 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3427.737 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.890 435.268 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 485.343 Mflops Seclr4(Backtransform (CPU)) : 0.210 96.159 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 4.4 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.2 Time for iouter (hamilt) : 0.8 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) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2759.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.240 667.690 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 492.819 Mflops Seclr4(Backtransform (CPU)) : 0.170 119.292 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.6, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.3 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2759.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.050 788.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 419.739 Mflops Seclr4(Backtransform (CPU)) : 0.040 506.990 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.7, HORB = 0.0, DIAG = 3.8 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) : 0.1 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) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1186.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 647.629 Mflops Seclr4(Backtransform (CPU)) : 0.060 338.713 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 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)) : 1.960 421.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.050 360.784 Mflops Seclr4(Backtransform (CPU)) : 0.150 134.909 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 5.2 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) : 0.2 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 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)) : 2.170 387.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 459.690 Mflops Seclr4(Backtransform (CPU)) : 0.040 512.403 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.9, HORB = 0.0, DIAG = 4.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.5 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) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 1719.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1115.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 628.795 Mflops Seclr4(Backtransform (CPU)) : 0.050 404.728 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.2, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 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)) : 0.480 1719.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 1058.069 Mflops Seclr4(Backtransform (CPU)) : 0.050 404.728 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3037.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 1607.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 687.653 Mflops Seclr4(Backtransform (CPU)) : 0.040 503.755 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.8, 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) : 0.1 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) : 1.0 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) : 0.1 Time for VxV (hns) : 1.8 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)) : 0.460 1817.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 1082.067 Mflops Seclr4(Backtransform (CPU)) : 0.050 408.187 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.1, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.490 1684.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 1047.992 Mflops Seclr4(Backtransform (CPU)) : 0.050 404.728 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.1 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) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.170 709.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 404.177 Mflops Seclr4(Backtransform (CPU)) : 0.050 406.456 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 4.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3056.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1684.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 700.886 Mflops Seclr4(Backtransform (CPU)) : 0.040 511.409 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2768.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1887.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 851.881 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.292 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 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) : 0.1 Time for VxV (hns) : 3.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.350 803.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 796.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 485.005 Mflops Seclr4(Backtransform (CPU)) : 0.050 419.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.9, HORB = 0.0, DIAG = 3.8 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3095.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 1285.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.640 306.189 Mflops Seclr4(Backtransform (CPU)) : 0.120 175.624 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 4.5 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) : 0.3 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) : 0.6 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) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.2 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 971.973 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 577.476 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.326 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.1 Time for VxV (hns) : 1.4 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)) : 0.690 1230.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 612.092 Mflops Seclr4(Backtransform (CPU)) : 0.040 526.875 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3215.743 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1240.358 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 533.487 Mflops Seclr4(Backtransform (CPU)) : 0.170 125.810 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3066.430 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 871.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 508.716 Mflops Seclr4(Backtransform (CPU)) : 0.280 73.214 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3438.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1422.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 611.329 Mflops Seclr4(Backtransform (CPU)) : 0.430 47.573 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 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)) : 0.700 1182.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 469.751 Mflops Seclr4(Backtransform (CPU)) : 0.040 512.500 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2750.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.640 503.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 460.415 Mflops Seclr4(Backtransform (CPU)) : 0.060 344.606 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6855.475 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1523.439 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 937.501 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.807 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5608.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.070 406.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 701.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 523.542 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.0 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)) : 0.260 1099.199 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1824.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 1203.333 Mflops Seclr4(Backtransform (CPU)) : 0.040 530.219 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.2 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) : 0.4 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)) : 0.380 2199.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 1198.418 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.780 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3066.430 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 871.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 883.132 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.2 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) : 0.1 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)) : 1.160 718.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 457.195 Mflops Seclr4(Backtransform (CPU)) : 0.050 411.749 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.7 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 922.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 1597.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1044.760 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.874 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.3, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2804.108 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.410 596.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.440 252.622 Mflops Seclr4(Backtransform (CPU)) : 0.140 147.992 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.0, HORB = 0.0, DIAG = 6.1 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) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 1.5 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)) : 0.470 1801.256 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 823.932 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.136 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.7, HORB = 0.0, DIAG = 2.0 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) : 0.2 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) : 0.0 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)) : 0.040 7099.762 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.740 1151.313 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.080 368.819 Mflops Seclr4(Backtransform (CPU)) : 0.040 522.372 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 3.9 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) : 0.2 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) : 0.1 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)) : 0.570 1466.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 1004.080 Mflops Seclr4(Backtransform (CPU)) : 0.040 510.234 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3076.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.950 874.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 522.380 Mflops Seclr4(Backtransform (CPU)) : 0.080 256.796 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1845.742 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 728.582 Mflops Seclr4(Backtransform (CPU)) : 0.040 508.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.450 1881.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 778.474 Mflops Seclr4(Backtransform (CPU)) : 0.050 416.136 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2821.968 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 1567.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 630.607 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.780 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.480 1758.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 846.024 Mflops Seclr4(Backtransform (CPU)) : 0.070 296.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.4 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) : 0.1 Time for VxV (hns) : 2.8 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)) : 0.840 1001.467 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 1001.467 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.378 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.1, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3056.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1331.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 1038.105 Mflops Seclr4(Backtransform (CPU)) : 0.040 505.910 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 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)) : 0.430 1907.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 1071.929 Mflops Seclr4(Backtransform (CPU)) : 0.040 503.755 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 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)) : 0.710 1154.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 1093.368 Mflops Seclr4(Backtransform (CPU)) : 0.040 503.755 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3105.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1075.079 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.610 428.384 Mflops Seclr4(Backtransform (CPU)) : 0.030 689.168 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 3.5 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) : 0.1 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) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3095.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 2038.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 1281.068 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.780 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.9, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2557.299 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 1125.211 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 580.006 Mflops Seclr4(Backtransform (CPU)) : 0.070 296.612 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.9, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 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)) : 0.460 1817.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 687.981 Mflops Seclr4(Backtransform (CPU)) : 0.180 114.618 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.2, 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.8 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)) : 0.970 834.595 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 539.705 Mflops Seclr4(Backtransform (CPU)) : 0.060 340.211 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5397.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.270 356.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 638.704 Mflops Seclr4(Backtransform (CPU)) : 0.050 408.253 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 4.1 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.5 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) : 0.1 Time for VxV (hns) : 1.5 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)) : 1.340 821.188 Mflops Seclr4(Backtransform (CPU)) : 0.060 337.274 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.6 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) : 0.1 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)) : 2.110 401.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 501.683 Mflops Seclr4(Backtransform (CPU)) : 0.050 411.661 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 4.5 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 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) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2786.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1393.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 478.339 Mflops Seclr4(Backtransform (CPU)) : 0.040 510.234 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.6, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 2002.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 934.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 603.034 Mflops Seclr4(Backtransform (CPU)) : 0.060 341.602 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.0 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.4 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)) : 0.440 1911.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 671.643 Mflops Seclr4(Backtransform (CPU)) : 0.140 146.401 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2786.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1145.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 921.098 Mflops Seclr4(Backtransform (CPU)) : 0.140 147.366 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 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)) : 0.760 1103.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 610.974 Mflops Seclr4(Backtransform (CPU)) : 0.050 413.501 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, 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) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3095.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 852.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 551.747 Mflops Seclr4(Backtransform (CPU)) : 0.050 412.624 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.9, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3095.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.870 447.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 349.382 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.061 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.8, HORB = 0.0, DIAG = 5.2 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 865.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 1845.742 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 573.806 Mflops Seclr4(Backtransform (CPU)) : 0.040 519.115 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3135.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 1032.427 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 590.988 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.780 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.0, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.2 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) : 0.1 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)) : 0.700 1224.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 737.527 Mflops Seclr4(Backtransform (CPU)) : 0.210 99.920 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.5 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.440 1899.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.870 388.338 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.326 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 93 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)) : 1.580 712.159 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.257 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.1 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) : 0.1 Time for VxV (hns) : 0.8 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)) : 0.800 1044.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.120 357.221 Mflops Seclr4(Backtransform (CPU)) : 0.050 412.624 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 4.1 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2795.206 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.140 735.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.820 396.483 Mflops Seclr4(Backtransform (CPU)) : 0.040 516.876 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.6, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 0.8 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) : 2.1 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 876.284 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 924.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 789.890 Mflops Seclr4(Backtransform (CPU)) : 0.040 517.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.3, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3125.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.080 405.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 352.731 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.257 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 5.4 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) : 0.1 Time for phase (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 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)) : 1.800 631.090 Mflops Seclr4(Backtransform (CPU)) : 0.040 522.372 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4584.965 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.050 402.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 647.289 Mflops Seclr4(Backtransform (CPU)) : 0.080 258.454 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.9 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.7 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) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.460 1799.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 777.405 Mflops Seclr4(Backtransform (CPU)) : 0.040 512.500 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.3 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3482.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 2612.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 952.589 Mflops Seclr4(Backtransform (CPU)) : 0.030 687.707 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3505.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 2336.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 723.641 Mflops Seclr4(Backtransform (CPU)) : 0.040 517.973 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4031.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.780 475.613 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.490 323.435 Mflops Seclr4(Backtransform (CPU)) : 0.620 33.559 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.2, HORB = 0.0, DIAG = 6.0 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.9 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1226.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.550 546.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.380 333.961 Mflops Seclr4(Backtransform (CPU)) : 0.600 34.678 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 5.8 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 6.1 Wall Time for VxV (hns) : 0.3 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 6.050 139.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.910 189.787 Mflops Seclr4(Backtransform (CPU)) : 0.150 136.641 Mflops TIME HAMILT (CPU) = 0.2, HNS = 6.4, HORB = 0.0, DIAG = 12.2 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) : 0.0 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) : 0.5 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) : 0.1 Time for VxV (hns) : 7.8 Wall Time for VxV (hns) : 0.2 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1607.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.210 677.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.810 227.311 Mflops Seclr4(Backtransform (CPU)) : 0.030 686.275 Mflops TIME HAMILT (CPU) = 0.5, HNS = 8.1, HORB = 0.0, DIAG = 6.2 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) : 0.0 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3471.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 991.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.360 254.813 Mflops Seclr4(Backtransform (CPU)) : 0.080 260.110 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 5.4 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.6 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 1384.307 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.120 741.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.350 206.999 Mflops Seclr4(Backtransform (CPU)) : 0.040 513.592 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 6.7 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) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 6.1 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3505.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 934.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 526.593 Mflops Seclr4(Backtransform (CPU)) : 0.050 414.378 Mflops TIME HAMILT (CPU) = 0.6, HNS = 6.3, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for legendre (hamilt) : 0.3 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 1282.713 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 1459.639 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 558.806 Mflops Seclr4(Backtransform (CPU)) : 0.130 160.052 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.9, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 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) : 4.2 Wall Time for VxV (hns) : 0.2 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3086.065 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.300 640.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.160 180.354 Mflops Seclr4(Backtransform (CPU)) : 0.120 171.562 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.5, HORB = 0.0, DIAG = 7.7 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 1547.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.110 753.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 14.450 77.130 Mflops Seclr4(Backtransform (CPU)) : 0.050 408.187 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.3, HORB = 0.0, DIAG = 15.8 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 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) : 0.1 Time for VxV (hns) : 4.8 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2102.630 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.550 529.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.740 162.221 Mflops Seclr4(Backtransform (CPU)) : 0.150 137.255 Mflops TIME HAMILT (CPU) = 0.5, HNS = 5.1, HORB = 0.0, DIAG = 8.6 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) : 0.0 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) : 0.4 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) : 0.1 Time for VxV (hns) : 4.6 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3416.774 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 752.317 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.260 207.865 Mflops Seclr4(Backtransform (CPU)) : 0.290 70.994 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.8, HORB = 0.0, DIAG = 6.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 4.5 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3095.914 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.710 308.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.190 265.997 Mflops Seclr4(Backtransform (CPU)) : 0.140 148.950 Mflops TIME HAMILT (CPU) = 0.5, HNS = 4.7, HORB = 0.0, DIAG = 7.1 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) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2533.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1943.946 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 753.060 Mflops Seclr4(Backtransform (CPU)) : 0.040 510.234 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5537.227 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1339.652 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.540 312.838 Mflops Seclr4(Backtransform (CPU)) : 0.040 508.070 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5608.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 808.877 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.650 307.300 Mflops Seclr4(Backtransform (CPU)) : 0.050 409.923 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.8, HORB = 0.0, DIAG = 4.8 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3955.162 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 1384.307 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.080 359.560 Mflops Seclr4(Backtransform (CPU)) : 0.050 406.456 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.0, HORB = 0.0, DIAG = 3.8 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 1639.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.980 852.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.410 326.841 Mflops Seclr4(Backtransform (CPU)) : 0.280 73.683 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.4, HORB = 0.0, DIAG = 4.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 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)) : 0.480 1763.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 948.561 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.780 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2157.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1789.856 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 757.867 Mflops Seclr4(Backtransform (CPU)) : 0.030 683.204 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4044.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.110 402.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 477.794 Mflops Seclr4(Backtransform (CPU)) : 0.030 702.500 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 4.6 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 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)) : 0.500 1661.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.710 408.651 Mflops Seclr4(Backtransform (CPU)) : 0.240 85.599 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.460 613.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.120 755.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 455.156 Mflops Seclr4(Backtransform (CPU)) : 0.050 411.661 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 4.1 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) : 0.2 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) : 0.0 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)) : 0.110 2565.426 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 930.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 570.095 Mflops Seclr4(Backtransform (CPU)) : 0.040 514.577 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.2 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1817.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 952.589 Mflops Seclr4(Backtransform (CPU)) : 0.030 687.707 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.3 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)) : 0.050 5590.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.070 783.703 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.360 256.441 Mflops Seclr4(Backtransform (CPU)) : 0.060 344.584 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 5.5 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) : 0.0 Time for us (hamilt) : 0.1 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) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3505.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 867.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 644.623 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.834 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 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)) : 0.500 1666.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 603.795 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.813 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 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)) : 1.240 901.679 Mflops Seclr4(Backtransform (CPU)) : 0.030 689.168 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.5, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 2136.507 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 1572.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 534.127 Mflops Seclr4(Backtransform (CPU)) : 0.050 407.321 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 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)) : 0.500 1682.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.020 371.405 Mflops Seclr4(Backtransform (CPU)) : 0.040 512.403 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.5, HORB = 0.0, DIAG = 3.6 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) : 0.2 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 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)) : 0.990 844.340 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 960.801 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.061 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.430 647.982 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.450 576.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 850.786 Mflops Seclr4(Backtransform (CPU)) : 0.060 347.551 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.5, HORB = 0.0, DIAG = 3.3 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2813.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 879.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.990 282.008 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.652 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 5.1 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.4 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)) : 1.040 803.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 462.460 Mflops Seclr4(Backtransform (CPU)) : 0.050 412.624 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.8 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) : 0.9 Wall Time for VxV (hns) : 0.1 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3494.008 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1197.945 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.020 278.130 Mflops Seclr4(Backtransform (CPU)) : 0.050 413.501 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 4.9 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) : 0.0 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) : 0.4 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2777.459 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 1811.386 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 420.827 Mflops Seclr4(Backtransform (CPU)) : 0.220 92.573 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.2, HORB = 0.0, DIAG = 3.4 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) : 0.1 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) : 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) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 865.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 1000.704 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.860 387.219 Mflops Seclr4(Backtransform (CPU)) : 0.040 508.070 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.6, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 0.7 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) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2804.108 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 924.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 475.273 Mflops Seclr4(Backtransform (CPU)) : 0.080 267.341 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.6, HORB = 0.0, DIAG = 3.4 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) : 0.1 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) : 1.0 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) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2768.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1887.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 434.292 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.292 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.8, HORB = 0.0, DIAG = 3.1 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) : 0.3 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.430 643.864 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 1887.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 709.901 Mflops Seclr4(Backtransform (CPU)) : 0.050 415.292 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.8, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.0 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3460.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 922.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 915.244 Mflops Seclr4(Backtransform (CPU)) : 0.060 338.713 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 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)) : 0.530 1557.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 683.473 Mflops Seclr4(Backtransform (CPU)) : 0.050 404.728 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.7, 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) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5501.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 897.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 654.995 Mflops Seclr4(Backtransform (CPU)) : 0.040 516.908 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5679.809 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 946.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 954.590 Mflops Seclr4(Backtransform (CPU)) : 0.040 527.989 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.9, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for legendre (hamilt) : 0.1 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) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3505.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 924.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 623.135 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.834 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.7 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)) : 0.450 1869.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 407.870 Mflops Seclr4(Backtransform (CPU)) : 0.260 79.688 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.9, HORB = 0.0, DIAG = 3.5 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 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)) : 0.750 1114.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 906.121 Mflops Seclr4(Backtransform (CPU)) : 0.040 515.780 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5626.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 827.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 457.403 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.652 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.4, HORB = 0.0, DIAG = 3.6 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3471.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 841.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 966.073 Mflops Seclr4(Backtransform (CPU)) : 0.260 79.182 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.1 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)) : 0.960 870.726 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 438.791 Mflops Seclr4(Backtransform (CPU)) : 0.050 408.187 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 2533.021 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 870.726 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 709.891 Mflops Seclr4(Backtransform (CPU)) : 0.060 340.156 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 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)) : 0.420 2002.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 481.392 Mflops Seclr4(Backtransform (CPU)) : 0.040 523.542 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 2.9 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) : 0.2 Time for legendre (hamilt) : 0.4 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) : 1.0 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3980.461 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 1348.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 495.346 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.326 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 3.0 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 4005.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 1379.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 856.216 Mflops Seclr4(Backtransform (CPU)) : 0.040 523.542 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.460 1799.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 609.898 Mflops Seclr4(Backtransform (CPU)) : 0.050 410.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.4 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) : 0.7 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) : 0.0 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)) : 0.090 3076.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 1977.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 865.192 Mflops Seclr4(Backtransform (CPU)) : 0.060 342.395 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.6 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) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 1207.591 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 801.190 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.850 288.567 Mflops Seclr4(Backtransform (CPU)) : 0.060 343.124 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.6, HORB = 0.0, DIAG = 5.2 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3037.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1051.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 709.979 Mflops Seclr4(Backtransform (CPU)) : 0.050 407.385 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3037.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 1171.466 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 366.902 Mflops Seclr4(Backtransform (CPU)) : 0.040 514.706 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 1833.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.270 649.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 395.824 Mflops Seclr4(Backtransform (CPU)) : 0.150 137.842 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.8, HORB = 0.0, DIAG = 4.4 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.0 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)) : 2.290 365.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 615.762 Mflops Seclr4(Backtransform (CPU)) : 0.050 417.061 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 4.2 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 94 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)) : 1.380 802.497 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 2.1 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) : 0.2 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) : 1.0 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) : 1.2 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5608.216 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.460 243.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 856.216 Mflops Seclr4(Backtransform (CPU)) : 0.050 418.834 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 4.9 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 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)) : 0.440 1863.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 479.547 Mflops Seclr4(Backtransform (CPU)) : 0.130 158.371 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.9 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.8 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) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.540 499.727 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.960 843.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 817.735 Mflops Seclr4(Backtransform (CPU)) : 0.050 408.253 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.8, HORB = 0.0, DIAG = 2.9 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) : 0.2 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) : 0.0 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 4643.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 1492.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 528.213 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.326 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 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)) : 0.430 1962.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 557.035 Mflops Seclr4(Backtransform (CPU)) : 0.040 524.652 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.7, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 3505.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1716.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 502.979 Mflops Seclr4(Backtransform (CPU)) : 0.040 523.542 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.9 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3105.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 911.480 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 591.578 Mflops Seclr4(Backtransform (CPU)) : 0.110 189.976 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.3, HORB = 0.0, DIAG = 3.0 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 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)) : 0.460 1776.957 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 592.319 Mflops Seclr4(Backtransform (CPU)) : 0.040 508.143 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.9 number of local orbitals, nlo (hamilt) 80 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3008.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 1728.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 762.597 Mflops Seclr4(Backtransform (CPU)) : 0.050 404.777 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.7, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.2 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) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2663.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 1858.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 777.790 Mflops Seclr4(Backtransform (CPU)) : 0.050 400.451 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.2 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) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 1012.378 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.870 438.516 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 867.752 Mflops Seclr4(Backtransform (CPU)) : 0.040 514.706 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 2321.936 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 1145.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 599.209 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.326 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 1326.820 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.780 1071.663 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 651.771 Mflops Seclr4(Backtransform (CPU)) : 0.040 521.326 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3076.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.280 648.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 381.878 Mflops Seclr4(Backtransform (CPU)) : 0.060 346.077 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5431.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 1005.902 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 639.044 Mflops Seclr4(Backtransform (CPU)) : 0.040 512.509 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.6, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.3 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 1854.019 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.040 748.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 489.741 Mflops Seclr4(Backtransform (CPU)) : 0.070 284.149 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 2595.627 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 1622.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 716.035 Mflops Seclr4(Backtransform (CPU)) : 0.040 497.260 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.9, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.1 Time for VxV (hns) : 1.3 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)) : 1.120 722.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.370 320.300 Mflops Seclr4(Backtransform (CPU)) : 0.200 102.063 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 4.8 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 3076.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 1695.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 510.343 Mflops Seclr4(Backtransform (CPU)) : 0.240 86.519 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.0, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.0 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5397.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 1226.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 863.528 Mflops Seclr4(Backtransform (CPU)) : 0.440 46.392 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.4 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) : 0.5 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 5397.050 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.330 608.690 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 559.280 Mflops Seclr4(Backtransform (CPU)) : 0.050 408.253 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.8 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) : 0.1 Time for VxV (hns) : 0.4 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)) : 0.460 1737.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 598.636 Mflops Seclr4(Backtransform (CPU)) : 0.180 110.040 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 6489.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 895.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 482.907 Mflops Seclr4(Backtransform (CPU)) : 0.050 397.808 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.0, HORB = 0.0, DIAG = 3.1 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) : 0.3 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) : 1.0 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) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 3517.920 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1996.657 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 665.552 Mflops Seclr4(Backtransform (CPU)) : 0.040 480.114 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.0 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: 4.1 (INIT = 0.2 + K-POINTS = 3.9) > SUM OF WALL CLOCK TIMES: 1.1 (INIT = 0.3 + K-POINTS = 0.9) Maximum WALL clock time: 1648.85669302940 Maximum CPU time: 6444.26000000000