BaFeAs122_NM 0 B 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 3 0.00000 0.13355 0.04065 0.13355 0.00000 0.04065 0.13355 0.13355 0.00000 -3.74402 3.74402 3.74402 3.74402 -3.74402 3.74402 12.29910 12.29910 -12.29910 :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.186139E+00 -0.260930E+00 -0.305650E+00 -0.431103E+00 0.159703E+00 4 4 4 1 -0.225983E+00 0.327332E+00 0.241618E+00 0.358082E+00 0.993562E-01 3 3 3 2 0.483789E+00 0.214930E-01 -0.121568E+00 -0.336148E+00 0.237550E-01 2 2 2 3 0.494895E+00 0.267743E+00 -0.234481E+00 -0.450188E+00 0.154260E+00 0 0 0 4 0.760457E+00 0.965501E+00 -0.500729E-01 -0.273975E+00 0.323291E-02 0 0 0 5 0.860925E+00 0.150987E+01 -0.350333E-01 -0.247282E+00 0.127729E-02 0 0 0 6 0.942474E+00 0.207542E+01 -0.271074E-01 -0.229449E+00 0.657690E-03 0 0 0 7 0.101418E+01 0.267149E+01 -0.220240E-01 -0.215761E+00 0.384206E-03 0 0 0 8 0.107945E+01 0.329997E+01 -0.184499E-01 -0.204605E+00 0.242840E-03 0 0 0 9 0.114000E+01 0.396082E+01 -0.157929E-01 -0.195193E+00 0.162259E-03 0 0 0 10 0.119687E+01 0.465336E+01 -0.137407E-01 -0.187068E+00 0.113071E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.346880E+00 -0.595992E+00 0.706144E+00 0.281696E+00 0 5 0 1 -0.822933E-01 0.506535E+00 0.982098E+00 0.593547E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.97164 0.59172 0.00000 LO COEFFICIENT: l,A,B,C 0 0.69915 0.00000 0.37517 LO COEFFICIENT: l,A,B,C 1 0.95919 0.89711 0.00000 LO COEFFICIENT: l,A,B,C 1 0.56370 0.00000 -1.54795 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 = 36 :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.484001E+00 0.112999E+00 0.121868E+00 0.333259E+00 0.207307E-01 3 3 3 1 0.575522E+00 0.127109E+00 -0.896451E-01 -0.323999E+00 0.143465E-01 2 2 2 2 0.159606E+00 -0.138031E+00 -0.636936E+00 -0.546215E+00 0.845391E+00 0 0 0 3 0.753775E+00 0.777148E+00 -0.592777E-01 -0.293369E+00 0.438004E-02 0 0 0 4 0.862975E+00 0.130697E+01 -0.404353E-01 -0.264099E+00 0.162117E-02 0 0 0 5 0.951605E+00 0.187163E+01 -0.308201E-01 -0.244579E+00 0.804641E-03 0 0 0 6 0.102988E+01 0.247858E+01 -0.247354E-01 -0.229503E+00 0.456300E-03 0 0 0 7 0.110133E+01 0.312779E+01 -0.205042E-01 -0.217173E+00 0.281098E-03 0 0 0 8 0.116772E+01 0.381785E+01 -0.173914E-01 -0.206758E+00 0.183623E-03 0 0 0 9 0.123011E+01 0.454706E+01 -0.150105E-01 -0.197772E+00 0.125417E-03 0 0 0 10 0.128921E+01 0.531374E+01 -0.131359E-01 -0.189898E+00 0.887507E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.448359E-01 0.702708E-01 0.714218E-01 -0.516550E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86809 3.44766 0.00000 LO COEFFICIENT: l,A,B,C 1 0.79273 5.08930 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07724 0.00000 0.99151 LO COEFFICIENT: l,A,B,C 2 0.97447 0.24419 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 2 = 52 :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.523054E+00 0.120874E+00 0.150364E+00 0.390637E+00 0.234193E-01 3 3 3 1 0.536618E+00 -0.189121E+00 -0.134704E+00 -0.367183E+00 0.184521E-01 2 2 2 2 0.708189E-01 -0.936260E-01 -0.119642E+01 -0.156118E+01 0.172617E+01 0 0 0 3 0.873392E+00 0.924200E+00 -0.608608E-01 -0.319157E+00 0.334470E-02 0 0 0 4 0.101599E+01 0.166382E+01 -0.398766E-01 -0.284297E+00 0.112478E-02 0 0 0 5 0.112725E+01 0.243979E+01 -0.299162E-01 -0.262122E+00 0.537624E-03 0 0 0 6 0.122392E+01 0.326856E+01 -0.238015E-01 -0.245339E+00 0.298544E-03 0 0 0 7 0.131137E+01 0.415195E+01 -0.196229E-01 -0.231775E+00 0.181484E-03 0 0 0 8 0.139216E+01 0.508887E+01 -0.165830E-01 -0.220410E+00 0.117484E-03 0 0 0 9 0.146779E+01 0.607751E+01 -0.142758E-01 -0.210659E+00 0.797281E-04 0 0 0 10 0.153925E+01 0.711591E+01 -0.124694E-01 -0.202149E+00 0.561524E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.330330E+00 0.543606E+00 0.980755E+00 0.298569E-01 0 3 0 2 -0.726887E+00 -0.434640E+00 0.191526E+00 0.127523E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88272 3.07061 0.00000 LO COEFFICIENT: l,A,B,C 0 1.57851 0.00000 -2.49945 LO COEFFICIENT: l,A,B,C 1 0.87949 3.50359 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99699 0.05901 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97738 0.00000 0.09522 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 CPTIME ATPAR = 0.2 R-MT= 2.5000000 2.3900000 2.1200000 FRACTIONAL VOLUME WITHIN MT= 0.0949071 0.0829225 0.0578744 ONE/UNIT CELL VOLUME= 0.145007365E-02 LATTICE CONSTANTS ARE: 7.48804 7.48804 24.59820 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.00400 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.01290 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.01290 K= 0 -1 -1 IND= 8 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00402 2. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.00402 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00402 4. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.00402 5. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00402 6. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00402 7. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00402 8. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.00402 K= 0 0 -4 IND= 2 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00835 2. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00835 K= 0 -1 -3 IND= 8 1. WAVE= 0 -1 -3 TAUP= 1.00000 WARPING= -0.02634 2. WAVE= -1 0 3 TAUP= 1.00000 WARPING= -0.02634 3. WAVE= 0 1 3 TAUP= 1.00000 WARPING= -0.02634 4. WAVE= 1 0 3 TAUP= 1.00000 WARPING= -0.02634 5. WAVE= 0 -1 3 TAUP= 1.00000 WARPING= -0.02634 6. WAVE= 0 1 -3 TAUP= 1.00000 WARPING= -0.02634 7. WAVE= -1 0 -3 TAUP= 1.00000 WARPING= -0.02634 8. WAVE= 1 0 -3 TAUP= 1.00000 WARPING= -0.02634 K= 1 -1 0 IND= 4 1. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00386 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00386 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00386 4. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00386 K= 1 -1 -2 IND= 8 1. WAVE= 1 -1 -2 TAUP= 1.00000 WARPING= -0.00547 2. WAVE= -1 -1 2 TAUP= 1.00000 WARPING= -0.00547 3. WAVE= -1 1 2 TAUP= 1.00000 WARPING= -0.00547 4. WAVE= 1 -1 2 TAUP= 1.00000 WARPING= -0.00547 5. WAVE= 1 1 -2 TAUP= 1.00000 WARPING= -0.00547 6. WAVE= -1 -1 -2 TAUP= 1.00000 WARPING= -0.00547 7. WAVE= 1 1 2 TAUP= 1.00000 WARPING= -0.00547 8. WAVE= -1 1 -2 TAUP= 1.00000 WARPING= -0.00547 K= 0 -1 -5 IND= 8 1. WAVE= 0 -1 -5 TAUP= 1.00000 WARPING= 0.00265 2. WAVE= -1 0 5 TAUP= 1.00000 WARPING= 0.00265 3. WAVE= 0 1 5 TAUP= 1.00000 WARPING= 0.00265 4. WAVE= 1 0 5 TAUP= 1.00000 WARPING= 0.00265 5. WAVE= 0 -1 5 TAUP= 1.00000 WARPING= 0.00265 6. WAVE= 0 1 -5 TAUP= 1.00000 WARPING= 0.00265 7. WAVE= -1 0 -5 TAUP= 1.00000 WARPING= 0.00265 8. WAVE= 1 0 -5 TAUP= 1.00000 WARPING= 0.00265 K= 0 0 -6 IND= 2 Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 479.242 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.026 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 689 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3849943 -3.3849943 -3.3799917 -3.3799917 -3.3767357 -3.3756538 -2.0031820 -2.0031706 -2.0031706 -2.0031606 -2.0031606 -2.0031194 -2.0022890 -2.0022324 -2.0021621 -2.0020850 -1.4607991 -0.4017589 -0.3577407 -0.3577407 -0.3150908 -0.1766428 0.1964812 0.2980442 0.3115078 0.3115078 0.3516407 0.3780075 0.3780075 0.4540904 0.4580080 0.4968457 0.5173571 0.5173571 0.5407607 0.6199740 0.7191088 0.7257066 0.7257066 0.7897245 0.8522322 0.8795392 0.9020938 0.9596159 0.9596159 0.9784304 1.1287860 1.1331916 1.1331916 1.1676884 1.1895641 1.1952235 1.1960115 1.1960115 1.2329058 1.2329058 1.2870726 1.4078274 1.4078274 1.4771192 1.5350415 1.5642242 1.5782596 1.5904213 1.5904213 1.6492609 1.8968583 1.9006306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) : 0.7 number of local orbitals, nlo (hamilt) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2080.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 452.806 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.423 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.04762 0.04762 0.00000 2 MATRIX SIZE 693 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3850075 -3.3848727 -3.3801169 -3.3799825 -3.3767219 -3.3756652 -2.0032685 -2.0031740 -2.0031539 -2.0031496 -2.0031476 -2.0030960 -2.0022757 -2.0022695 -2.0021605 -2.0021288 -1.4605838 -0.4006791 -0.3628397 -0.3589356 -0.3089775 -0.1778752 0.2002469 0.2991994 0.3072905 0.3124463 0.3534333 0.3712914 0.3787115 0.4550125 0.4578561 0.4952375 0.5098204 0.5139660 0.5463697 0.6191177 0.7041993 0.7176216 0.7300099 0.8099055 0.8554568 0.8907059 0.8941341 0.9553629 0.9782333 0.9824969 1.1070783 1.1294005 1.1399657 1.1586530 1.1831951 1.1837492 1.1889302 1.1985221 1.2415815 1.2539919 1.2921926 1.3718295 1.4092109 1.4952638 1.5432479 1.5790039 1.5853208 1.5929004 1.6246026 1.6561564 1.8605816 1.9063713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 444.363 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.09524 0.09524 0.00000 3 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3850462 -3.3845155 -3.3804768 -3.3799521 -3.3766852 -3.3756993 -2.0032422 -2.0031958 -2.0031938 -2.0031554 -2.0031487 -2.0030716 -2.0022874 -2.0022740 -2.0021701 -2.0021288 -1.4599583 -0.3975561 -0.3732410 -0.3623801 -0.2954869 -0.1812928 0.2105423 0.2964056 0.3027279 0.3152468 0.3527225 0.3580077 0.3801371 0.4571807 0.4573592 0.4907915 0.4968629 0.5048668 0.5540584 0.6161426 0.6706660 0.7117599 0.7428418 0.8305325 0.8699204 0.8917500 0.9220981 0.9443446 0.9819314 1.0239546 1.0838663 1.0911489 1.1230759 1.1490495 1.1833182 1.1846157 1.1890715 1.2095012 1.2627949 1.2722968 1.2995740 1.3322803 1.4136871 1.5015837 1.5383731 1.6030401 1.6283576 1.6406164 1.6763367 1.6862514 1.8035951 1.9171088 1.9544344 1.9880521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 439.919 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.14286 0.14286 0.00000 4 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3851082 -3.3839597 -3.3810414 -3.3799036 -3.3766269 -3.3757516 -2.0032175 -2.0032152 -2.0031942 -2.0031547 -2.0031458 -2.0030594 -2.0023290 -2.0022961 -2.0021714 -2.0021312 -1.4589814 -0.3927385 -0.3840480 -0.3676890 -0.2794713 -0.1861333 0.2234854 0.2836290 0.3087466 0.3198320 0.3263022 0.3642258 0.3805855 0.4557363 0.4587600 0.4842344 0.4847316 0.4923226 0.5590847 0.6101479 0.6426123 0.7012288 0.7638358 0.8324196 0.8890224 0.9001738 0.9284246 0.9704960 0.9915343 1.0076561 1.0845313 1.1000951 1.1009513 1.1278170 1.1872038 1.1924982 1.1986932 1.2337844 1.2808114 1.2900698 1.2905950 1.3251943 1.4171802 1.4938416 1.5168756 1.6201168 1.6978009 1.7098836 1.7242794 1.7362040 1.7617024 1.8447940 1.9382318 1.9546088 1.9848410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 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) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 439.223 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.19048 0.19048 0.00000 5 MATRIX SIZE 686 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3851872 -3.3832503 -3.3817624 -3.3798428 -3.3765537 -3.3758183 -2.0032664 -2.0032078 -2.0032005 -2.0031520 -2.0031250 -2.0030532 -2.0023045 -2.0022936 -2.0021358 -2.0021108 -1.4577442 -0.3934002 -0.3867961 -0.3742933 -0.2629579 -0.1913364 0.2286645 0.2796378 0.2964948 0.3173951 0.3260029 0.3714006 0.3782496 0.4505109 0.4568895 0.4766179 0.4766666 0.4782489 0.5616362 0.6004347 0.6250985 0.6878697 0.7922907 0.8243631 0.8907485 0.9030419 0.9124007 0.9711637 0.9935510 1.0284010 1.0884313 1.1025583 1.1352164 1.1611698 1.1926803 1.1988706 1.2069482 1.2643821 1.2759049 1.2864252 1.3197966 1.3317500 1.4159685 1.4770773 1.4774013 1.6455198 1.7320417 1.7432035 1.7564318 1.7618114 1.8044607 1.8247016 1.8999229 1.9022443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 440.576 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 1.2 K= 0.23810 0.23810 0.00000 6 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3852753 -3.3825776 -3.3824522 -3.3797748 -3.3764716 -3.3758929 -2.0033041 -2.0032391 -2.0031978 -2.0031669 -2.0030889 -2.0030158 -2.0023113 -2.0023005 -2.0021302 -2.0021050 -1.4563606 -0.4005359 -0.3815327 -0.3804712 -0.2473033 -0.1957903 0.2192715 0.2667998 0.2912487 0.3285783 0.3333661 0.3724608 0.3787751 0.4404175 0.4496775 0.4638914 0.4693744 0.4739787 0.5625766 0.5870076 0.6185930 0.6695460 0.8121721 0.8272192 0.8604896 0.8971121 0.9145547 0.9268692 1.0261539 1.0904837 1.1017061 1.1290157 1.1653633 1.1974818 1.2078993 1.2131163 1.2249136 1.2641110 1.2937066 1.2963953 1.3385356 1.3513337 1.4043337 1.4254135 1.4514837 1.6757251 1.6775460 1.7312403 1.7762376 1.8136469 1.8398615 1.8839118 1.8932293 1.9371497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 453.093 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.28571 0.28571 0.00000 7 MATRIX SIZE 686 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3853688 -3.3834135 -3.3816391 -3.3797057 -3.3763881 -3.3759698 -2.0033367 -2.0032659 -2.0031922 -2.0031675 -2.0030653 -2.0030277 -2.0023336 -2.0023003 -2.0021269 -2.0020981 -1.4549558 -0.4052078 -0.3887371 -0.3745602 -0.2338279 -0.1986162 0.2065594 0.2395886 0.3071134 0.3411374 0.3412968 0.3649488 0.3853059 0.4283212 0.4387546 0.4501667 0.4637232 0.4743472 0.5626130 0.5705799 0.6164664 0.6402860 0.8023244 0.8462596 0.8675001 0.8825382 0.8836778 0.9368123 1.0736115 1.1216761 1.1448073 1.1474763 1.2032429 1.2065061 1.2153337 1.2214404 1.2556181 1.2627882 1.3258160 1.3301861 1.3469318 1.3799969 1.3803764 1.3881008 1.4144712 1.6185979 1.7145046 1.7435627 1.7834231 1.8015328 1.8766054 1.8918694 1.9742718 1.9847348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 449.142 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.33333 0.33333 0.00000 8 MATRIX SIZE 684 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3854542 -3.3841948 -3.3808816 -3.3796401 -3.3763102 -3.3760429 -2.0033703 -2.0033131 -2.0031933 -2.0031867 -2.0029890 -2.0029693 -2.0023403 -2.0023043 -2.0021356 -2.0020909 -1.4536543 -0.4075747 -0.3952896 -0.3697176 -0.2236801 -0.1994503 0.1981558 0.2164142 0.3192874 0.3448724 0.3489208 0.3675472 0.3898094 0.4167944 0.4278075 0.4380927 0.4610465 0.4757164 0.5522756 0.5622349 0.6005141 0.6087133 0.8002425 0.8564760 0.8639051 0.8726302 0.9120976 0.9567416 1.1170954 1.1442395 1.1590613 1.1864900 1.2060339 1.2089101 1.2131601 1.2380859 1.2442313 1.2869230 1.3387346 1.3550695 1.3563943 1.3762470 1.3796657 1.4002881 1.4364289 1.5804051 1.7469380 1.7569946 1.7821093 1.7884431 1.8851378 1.9148840 1.9288772 1.9744170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 431.584 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.38095 0.38095 0.00000 9 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3855244 -3.3848512 -3.3802475 -3.3795855 -3.3762440 -3.3761027 -2.0033835 -2.0033307 -2.0031848 -2.0031761 -2.0029686 -2.0029317 -2.0023751 -2.0023439 -2.0021338 -2.0021053 -1.4525688 -0.4081690 -0.4006718 -0.3662704 -0.2173441 -0.1986252 0.1963484 0.1982906 0.3246292 0.3363127 0.3552605 0.3855973 0.3920323 0.4072269 0.4191261 0.4288816 0.4624254 0.4772112 0.5333420 0.5570409 0.5617521 0.5939532 0.7999716 0.8642076 0.8745161 0.8851825 0.9598104 0.9762267 1.1272802 1.1641552 1.1713164 1.1916434 1.2009627 1.2015208 1.2048469 1.2233335 1.2713116 1.2803592 1.3050737 1.3375981 1.3798815 1.4104262 1.4227665 1.4664077 1.4996298 1.5576566 1.7147537 1.7906506 1.7969087 1.7987014 1.8182040 1.8570954 1.9220612 1.9546272 1.9912778 1.9928703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 456.262 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.42857 0.42857 0.00000 10 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3855760 -3.3853258 -3.3797928 -3.3795483 -3.3761969 -3.3761456 -2.0033949 -2.0033763 -2.0031818 -2.0031804 -2.0029495 -2.0029304 -2.0024283 -2.0024079 -2.0021548 -2.0021038 -1.4517911 -0.4077996 -0.4044850 -0.3641876 -0.2142851 -0.1970757 0.1858777 0.1998253 0.3235064 0.3279259 0.3595953 0.3932096 0.4004349 0.4062776 0.4126133 0.4257329 0.4682548 0.4783973 0.5151516 0.5151827 0.5613243 0.5798218 0.7967143 0.8585366 0.9090068 0.9261364 0.9881560 1.0088503 1.0856355 1.1682925 1.1698422 1.1829198 1.1838398 1.2073315 1.2131872 1.2233321 1.2398836 1.2813614 1.2908276 1.3365446 1.4292634 1.4521787 1.4803341 1.5229475 1.5448534 1.5736890 1.6782458 1.7212764 1.7809578 1.7870519 1.8224922 1.8607064 1.8684638 1.9332962 1.9934569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 443.076 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.7, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.47619 0.00000 11 MATRIX SIZE 688 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856023 -3.3855733 -3.3795531 -3.3795270 -3.3761730 -3.3761695 -2.0034721 -2.0033831 -2.0031980 -2.0031956 -2.0028826 -2.0028824 -2.0024263 -2.0023747 -2.0021376 -2.0020936 -1.4513857 -0.4073276 -0.4064582 -0.3632415 -0.2132645 -0.1959230 0.1795773 0.2040736 0.3202837 0.3231078 0.3617243 0.3940799 0.3969408 0.4085848 0.4130332 0.4436935 0.4768476 0.4778379 0.4790480 0.5002619 0.5610862 0.5720518 0.7942422 0.8556862 0.9499485 0.9753110 0.9809127 1.0301585 1.0528590 1.1352278 1.1594700 1.1883009 1.1898697 1.2074538 1.2132578 1.2163882 1.2243998 1.2722169 1.3002780 1.3377929 1.4790693 1.4882138 1.5376377 1.5382133 1.5436368 1.6423355 1.6430928 1.6616625 1.7508827 1.7625075 1.7956491 1.8153148 1.9331983 1.9532286 1.9822150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2062.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 448.897 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.718 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.04762 0.00000 0.04762 12 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849679 -3.3849657 -3.3800225 -3.3800203 -3.3767285 -3.3756594 -2.0032600 -2.0031627 -2.0031618 -2.0031481 -2.0031301 -2.0030999 -2.0022685 -2.0022643 -2.0021791 -2.0021261 -1.4606912 -0.4013562 -0.3611742 -0.3575850 -0.3116251 -0.1774410 0.1985792 0.2984757 0.3098582 0.3113854 0.3525771 0.3755959 0.3774954 0.4546578 0.4578595 0.4960205 0.5142731 0.5144431 0.5442917 0.6194986 0.7141916 0.7203815 0.7231806 0.8025470 0.8536939 0.8841247 0.8991831 0.9605276 0.9692409 0.9783182 1.1098278 1.1356946 1.1465603 1.1582207 1.1757022 1.1929796 1.1937823 1.1951092 1.2395152 1.2460811 1.2902659 1.3937196 1.3996284 1.4896944 1.5449521 1.5679310 1.5782790 1.5957763 1.6067477 1.6535100 1.8706350 1.9079919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 446.951 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.272 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.09524 0.04762 0.04762 13 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849936 -3.3847254 -3.3802658 -3.3800000 -3.3767029 -3.3756826 -2.0032387 -2.0031872 -2.0031616 -2.0031549 -2.0031452 -2.0030871 -2.0022550 -2.0022517 -2.0021496 -2.0021123 -1.4602702 -0.3992313 -0.3700496 -0.3590937 -0.3015060 -0.1798423 0.2058094 0.3000418 0.3029065 0.3129695 0.3559932 0.3630745 0.3783005 0.4563169 0.4574792 0.4929293 0.5028416 0.5083063 0.5523430 0.6161647 0.6896387 0.7140459 0.7310746 0.8268083 0.8607584 0.8866599 0.9123045 0.9539425 0.9781953 1.0039464 1.0894633 1.1106773 1.1349666 1.1645109 1.1674238 1.1754748 1.1965400 1.2033390 1.2535770 1.2662259 1.2979389 1.3500004 1.4006829 1.5081261 1.5513250 1.5926381 1.6050797 1.6121313 1.6576833 1.6670042 1.8244710 1.9146685 1.9822516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2062.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 444.363 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.14286 0.09524 0.04762 14 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850442 -3.3842625 -3.3807336 -3.3799602 -3.3766547 -3.3757268 -2.0032297 -2.0032061 -2.0031840 -2.0031646 -2.0031577 -2.0030749 -2.0023126 -2.0022799 -2.0021785 -2.0021319 -1.4594679 -0.3952230 -0.3808764 -0.3632283 -0.2867483 -0.1841076 0.2180900 0.2893204 0.3057061 0.3166340 0.3401957 0.3615584 0.3794958 0.4563884 0.4585433 0.4872672 0.4899097 0.4979058 0.5589524 0.6095620 0.6602429 0.7054414 0.7491051 0.8363890 0.8780479 0.8945937 0.9397674 0.9512790 0.9854472 1.0278606 1.0744096 1.0796007 1.1184926 1.1388905 1.1683160 1.1909288 1.2030827 1.2215029 1.2745117 1.2798650 1.2974251 1.3264382 1.4054650 1.5062290 1.5374634 1.6129943 1.6590768 1.6821992 1.6952144 1.7153285 1.7759463 1.8865080 1.9440840 1.9707689 1.9870979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 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) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2044.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 436.110 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.19048 0.14286 0.04762 15 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851154 -3.3836233 -3.3813834 -3.3799052 -3.3765892 -3.3757870 -2.0032531 -2.0032202 -2.0031936 -2.0031554 -2.0031455 -2.0030568 -2.0023252 -2.0022798 -2.0021613 -2.0021228 -1.4583597 -0.3913025 -0.3894934 -0.3690712 -0.2704903 -0.1892967 0.2287334 0.2793637 0.3110491 0.3134701 0.3221521 0.3683946 0.3788502 0.4532000 0.4587066 0.4790371 0.4800206 0.4854712 0.5625343 0.6004844 0.6378800 0.6934119 0.7739099 0.8339252 0.8918989 0.9023507 0.9229924 0.9840536 0.9930608 1.0086155 1.0735892 1.0939443 1.1259582 1.1396779 1.1751844 1.2007099 1.2102943 1.2497149 1.2820168 1.2838317 1.3040752 1.3299512 1.4091449 1.4911157 1.5066459 1.6338477 1.7229445 1.7347158 1.7415522 1.7588453 1.7791731 1.8089812 1.9095570 1.9255776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 445.694 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 1.2 K= 0.23810 0.19048 0.04762 16 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852005 -3.3828616 -3.3821600 -3.3798403 -3.3765108 -3.3758587 -2.0032888 -2.0032534 -2.0031951 -2.0031601 -2.0031171 -2.0030513 -2.0023048 -2.0022962 -2.0021499 -2.0021159 -1.4570484 -0.3993444 -0.3835119 -0.3759286 -0.2543629 -0.1942893 0.2256197 0.2816302 0.2843431 0.3226932 0.3289221 0.3748057 0.3759699 0.4453184 0.4541076 0.4696601 0.4724172 0.4758908 0.5638249 0.5902066 0.6244488 0.6784138 0.7994588 0.8299092 0.8747938 0.9060250 0.9112690 0.9496650 1.0037863 1.0647548 1.0795868 1.1230878 1.1505091 1.1702308 1.1978353 1.2082062 1.2213645 1.2674660 1.2809337 1.2888290 1.3325341 1.3381346 1.4071749 1.4543329 1.4711732 1.6602686 1.7087332 1.7293014 1.7746118 1.7889272 1.8373301 1.8502800 1.8920426 1.8954782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 436.034 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.28571 0.23810 0.04762 17 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852910 -3.3829939 -3.3820459 -3.3797705 -3.3764270 -3.3759347 -2.0033124 -2.0032642 -2.0031821 -2.0031634 -2.0030801 -2.0030162 -2.0023136 -2.0022895 -2.0021410 -2.0021073 -1.4556539 -0.4052158 -0.3831296 -0.3773449 -0.2397222 -0.1980558 0.2130488 0.2533183 0.2995399 0.3345864 0.3367246 0.3680955 0.3829081 0.4338737 0.4445500 0.4569000 0.4658371 0.4742051 0.5636929 0.5771728 0.6191873 0.6555821 0.8030310 0.8502165 0.8513899 0.8940117 0.9011008 0.9294373 1.0460152 1.0964996 1.1238555 1.1493148 1.1842437 1.1869829 1.2130007 1.2196391 1.2535045 1.2596130 1.3045864 1.3089080 1.3493981 1.3624503 1.3947510 1.4068790 1.4353223 1.6468889 1.6929758 1.7338260 1.7855339 1.8209900 1.8467101 1.8763033 1.9477764 1.9681998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1991.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 433.486 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.33333 0.28571 0.04762 18 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853802 -3.3838115 -3.3812517 -3.3797035 -3.3763452 -3.3760102 -2.0033416 -2.0033155 -2.0031905 -2.0031734 -2.0030092 -2.0029852 -2.0023331 -2.0023225 -2.0021375 -2.0020853 -1.4543013 -0.4086407 -0.3900350 -0.3719606 -0.2278473 -0.1999509 0.2020382 0.2282043 0.3141361 0.3442677 0.3451507 0.3633072 0.3884166 0.4219706 0.4331891 0.4444443 0.4616653 0.4749983 0.5599610 0.5633717 0.6141649 0.6212931 0.7997374 0.8484763 0.8701018 0.8794512 0.8928248 0.9497426 1.0941667 1.1191602 1.1628494 1.1714111 1.1945763 1.2100668 1.2155769 1.2290456 1.2590835 1.2677503 1.3298728 1.3451894 1.3674702 1.3695904 1.3771163 1.3985749 1.4165898 1.6000850 1.7259370 1.7484126 1.7800866 1.8006615 1.8825248 1.9104867 1.9453172 1.9827965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 432.209 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.38095 0.33333 0.04762 19 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854590 -3.3845387 -3.3805476 -3.3796428 -3.3762722 -3.3760768 -2.0033766 -2.0033336 -2.0031770 -2.0031736 -2.0029761 -2.0029511 -2.0023488 -2.0023236 -2.0021301 -2.0020710 -1.4531088 -0.4099234 -0.3961145 -0.3678600 -0.2196142 -0.1999491 0.1969669 0.2076605 0.3230360 0.3406397 0.3517323 0.3748592 0.3914746 0.4115741 0.4233387 0.4340062 0.4611483 0.4763883 0.5419440 0.5604835 0.5807744 0.6023051 0.8016317 0.8624568 0.8699654 0.8723441 0.9312006 0.9746014 1.1276775 1.1430186 1.1739588 1.1950900 1.1987468 1.2023504 1.2085319 1.2198959 1.2636790 1.2834055 1.3151878 1.3574364 1.3609120 1.3756925 1.4141234 1.4391465 1.4708912 1.5703385 1.7316639 1.7595426 1.7841446 1.8085773 1.8391440 1.8905039 1.9239603 1.9718917 1.9888128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 436.034 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.42857 0.38095 0.04762 20 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855207 -3.3851111 -3.3799967 -3.3795951 -3.3762149 -3.3761291 -2.0033860 -2.0033472 -2.0031743 -2.0031692 -2.0029584 -2.0029284 -2.0023831 -2.0023650 -2.0021330 -2.0020958 -1.4521785 -0.4096636 -0.4009875 -0.3651725 -0.2150415 -0.1986798 0.1924928 0.1982326 0.3247286 0.3318614 0.3571360 0.3926482 0.3933998 0.4047710 0.4159165 0.4274369 0.4649619 0.4776597 0.5234799 0.5342411 0.5638764 0.5865954 0.8006847 0.8639559 0.8858743 0.9070476 0.9663430 1.0030850 1.1098849 1.1632223 1.1734429 1.1838588 1.1926247 1.2024728 1.2091065 1.2173922 1.2617902 1.2743456 1.2899837 1.3500365 1.3976353 1.4175387 1.4640805 1.4987147 1.5419166 1.5550776 1.6951349 1.7467458 1.7878765 1.7964957 1.8221288 1.8584826 1.8830794 1.9494234 1.9842225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 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) : 1.5 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 441.813 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.6, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.42857 0.04762 21 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855602 -3.3854762 -3.3796457 -3.3795642 -3.3761791 -3.3761628 -2.0034220 -2.0033568 -2.0031898 -2.0031778 -2.0029173 -2.0029012 -2.0024113 -2.0023671 -2.0021385 -2.0020863 -1.4515879 -0.4085319 -0.4045100 -0.3637280 -0.2131808 -0.1972113 0.1832140 0.2027981 0.3217570 0.3252788 0.3603961 0.3935955 0.3965849 0.4100441 0.4119822 0.4331450 0.4726202 0.4780504 0.4962987 0.5068063 0.5625373 0.5750571 0.7977907 0.8597121 0.9247481 0.9532861 0.9809801 1.0357410 1.0599435 1.1468275 1.1651259 1.1810487 1.1908193 1.2106657 1.2147078 1.2191181 1.2245961 1.2660470 1.2990460 1.3481086 1.4523010 1.4614871 1.5085778 1.5334994 1.5566700 1.6173839 1.6651232 1.6739743 1.7641961 1.7781853 1.8118401 1.8280537 1.9030551 1.9397925 1.9870071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 429.050 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.52381 0.47619 0.04762 22 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856003 -3.3855733 -3.3795520 -3.3795247 -3.3761744 -3.3761659 -2.0034279 -2.0033500 -2.0031749 -2.0031721 -2.0028821 -2.0028697 -2.0023832 -2.0023509 -2.0021224 -2.0020795 -1.4513856 -0.4069972 -0.4067625 -0.3632825 -0.2127551 -0.1965789 0.1800924 0.2053422 0.3198237 0.3227306 0.3614654 0.3940263 0.3952157 0.4082999 0.4131308 0.4543960 0.4646831 0.4790166 0.4807066 0.4973497 0.5622430 0.5710596 0.7965537 0.8582813 0.9607843 0.9649928 1.0013503 1.0094101 1.0577869 1.1262575 1.1612781 1.1888438 1.1917958 1.2030042 1.2146453 1.2174452 1.2206093 1.2634538 1.3030038 1.3479995 1.4783645 1.5004410 1.5211217 1.5258299 1.5803660 1.6209907 1.6603351 1.6637649 1.7469546 1.7661916 1.7824139 1.8117829 1.9529747 1.9604987 1.9608996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1957.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 448.232 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.09524 0.00000 0.09524 23 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848903 -3.3848818 -3.3801104 -3.3801019 -3.3767095 -3.3756775 -2.0032610 -2.0031801 -2.0031654 -2.0031636 -2.0031431 -2.0030745 -2.0022862 -2.0022508 -2.0021690 -2.0021281 -1.4603769 -0.4001570 -0.3694155 -0.3571289 -0.3032116 -0.1797751 0.2046263 0.2989502 0.3059045 0.3111092 0.3553333 0.3685362 0.3759425 0.4560775 0.4574818 0.4936401 0.5069284 0.5075761 0.5523457 0.6158118 0.7017654 0.7161489 0.7175972 0.8255654 0.8552343 0.8863967 0.9128579 0.9608138 0.9798581 0.9895473 1.0862156 1.1336666 1.1420109 1.1484028 1.1582413 1.1863931 1.1906890 1.2067161 1.2515423 1.2630791 1.2975568 1.3705562 1.3820846 1.5085254 1.5735599 1.5754300 1.5909496 1.6128761 1.6423007 1.6655886 1.8274471 1.9134307 1.9896798 1.9971411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 452.306 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.14286 0.04762 0.09524 24 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849247 -3.3845294 -3.3804653 -3.3800740 -3.3766718 -3.3757111 -2.0032285 -2.0031986 -2.0031689 -2.0031578 -2.0031451 -2.0030768 -2.0022860 -2.0022655 -2.0021541 -2.0021253 -1.4597772 -0.3970896 -0.3800259 -0.3584032 -0.2914128 -0.1832412 0.2145679 0.2937970 0.3044443 0.3130267 0.3518609 0.3601655 0.3759996 0.4559676 0.4587020 0.4890978 0.4945806 0.5000326 0.5611321 0.6064827 0.6828964 0.7060908 0.7309670 0.8400732 0.8638458 0.8920079 0.9445120 0.9551816 0.9782381 1.0242044 1.0663747 1.0855065 1.1399844 1.1419534 1.1566434 1.1797782 1.2030076 1.2201800 1.2655366 1.2769155 1.3014001 1.3371490 1.3822559 1.5210447 1.5693142 1.6033580 1.6347214 1.6460537 1.6864375 1.6959399 1.7851311 1.9133627 1.9408147 1.9685431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 444.363 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.19048 0.09524 0.09524 25 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849866 -3.3839715 -3.3810313 -3.3800258 -3.3766147 -3.3757642 -2.0032335 -2.0032231 -2.0031828 -2.0031605 -2.0031468 -2.0030743 -2.0023230 -2.0022770 -2.0021739 -2.0021183 -1.4588412 -0.3929490 -0.3901142 -0.3625117 -0.2763837 -0.1881623 0.2268912 0.2820791 0.3094176 0.3172332 0.3267596 0.3666379 0.3765005 0.4538418 0.4600423 0.4823964 0.4824183 0.4900452 0.5666393 0.5956844 0.6585332 0.6954711 0.7548392 0.8438185 0.8763151 0.9044639 0.9397806 0.9839412 0.9871395 1.0195828 1.0572591 1.0913087 1.1021149 1.1499183 1.1548338 1.1903229 1.2197781 1.2399913 1.2794167 1.2886372 1.2925066 1.3314039 1.3893183 1.5102068 1.5444195 1.6274550 1.6908951 1.7092667 1.7250426 1.7399956 1.7670715 1.8491085 1.9074919 1.9526311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 451.559 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 1.2 K= 0.23810 0.14286 0.09524 26 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850653 -3.3832634 -3.3817512 -3.3799650 -3.3765422 -3.3758308 -2.0032740 -2.0032595 -2.0031913 -2.0031620 -2.0031324 -2.0030624 -2.0023072 -2.0022802 -2.0021639 -2.0021178 -1.4576568 -0.4002057 -0.3862453 -0.3683525 -0.2604616 -0.1934716 0.2307868 0.2792521 0.2972304 0.3178282 0.3237867 0.3737441 0.3749867 0.4482233 0.4578179 0.4725678 0.4747533 0.4801732 0.5685161 0.5864686 0.6388945 0.6827031 0.7797486 0.8439143 0.8831402 0.9008922 0.9269686 0.9722252 0.9921368 1.0490582 1.0545077 1.1009008 1.1326994 1.1587871 1.1763448 1.1994689 1.2328358 1.2632566 1.2763932 1.2858222 1.3145223 1.3395946 1.3968828 1.4818887 1.5037027 1.6481189 1.7084595 1.7524163 1.7635918 1.7791005 1.8059005 1.8169115 1.8843932 1.9057168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 439.223 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.28571 0.19048 0.09524 27 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851529 -3.3825655 -3.3824650 -3.3798972 -3.3764601 -3.3759056 -2.0033022 -2.0032819 -2.0031897 -2.0031601 -2.0030942 -2.0030377 -2.0023190 -2.0023007 -2.0021517 -2.0021113 -1.4563335 -0.4071406 -0.3801118 -0.3751102 -0.2452295 -0.1980594 0.2206330 0.2681324 0.2923059 0.3278137 0.3313618 0.3697882 0.3814776 0.4381857 0.4502181 0.4627989 0.4675426 0.4750263 0.5677851 0.5781142 0.6262534 0.6654767 0.7940871 0.8504238 0.8612180 0.9063234 0.9173446 0.9358415 1.0152978 1.0653055 1.1044250 1.1451927 1.1529885 1.1691701 1.2063013 1.2117635 1.2535280 1.2602742 1.2920758 1.2939017 1.3388942 1.3539499 1.4013249 1.4370253 1.4600223 1.6662027 1.6877479 1.7237037 1.7938835 1.8245290 1.8329319 1.8532729 1.9066326 1.9253291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 432.209 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.33333 0.23810 0.09524 28 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852429 -3.3834001 -3.3816502 -3.3798270 -3.3763765 -3.3759822 -2.0033261 -2.0032960 -2.0031793 -2.0031688 -2.0030391 -2.0029883 -2.0023259 -2.0022992 -2.0021406 -2.0020995 -1.4549914 -0.4115310 -0.3821526 -0.3743864 -0.2320538 -0.2010714 0.2081000 0.2420459 0.3080404 0.3377701 0.3406447 0.3635622 0.3877265 0.4264508 0.4392363 0.4516099 0.4623100 0.4744190 0.5638274 0.5675678 0.6196607 0.6382121 0.7959085 0.8467118 0.8705871 0.8886070 0.9021927 0.9448493 1.0602156 1.0875278 1.1523938 1.1686609 1.1709957 1.1988757 1.2129355 1.2249375 1.2465843 1.2743053 1.3087585 1.3258882 1.3555747 1.3776554 1.3946203 1.4150886 1.4196348 1.6294160 1.6949813 1.7348531 1.7922539 1.8174608 1.8534492 1.8965694 1.9542519 1.9755700 1.9796419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1956.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 430.305 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.38095 0.28571 0.09524 29 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853272 -3.3841812 -3.3808925 -3.3797618 -3.3762982 -3.3760539 -2.0033575 -2.0033154 -2.0031798 -2.0031721 -2.0029938 -2.0029646 -2.0023364 -2.0023037 -2.0021336 -2.0020778 -1.4537493 -0.4134069 -0.3888923 -0.3697859 -0.2220284 -0.2021865 0.2001007 0.2197786 0.3199964 0.3421973 0.3472229 0.3659949 0.3915369 0.4156105 0.4284807 0.4411116 0.4604497 0.4753421 0.5486374 0.5622530 0.6020643 0.6110240 0.7999031 0.8542669 0.8655637 0.8837020 0.9124783 0.9740254 1.1028965 1.1174403 1.1764228 1.1790087 1.1885735 1.2012858 1.2111089 1.2249628 1.2588915 1.2711006 1.3202063 1.3403710 1.3522929 1.3856218 1.4122275 1.4283866 1.4529658 1.5912086 1.7175695 1.7454133 1.7699617 1.8177842 1.8431784 1.9123120 1.9225964 1.9567869 1.9902734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 431.584 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.42857 0.33333 0.09524 30 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853985 -3.3848381 -3.3802586 -3.3797062 -3.3762328 -3.3761140 -2.0033874 -2.0033321 -2.0031742 -2.0031688 -2.0029682 -2.0029532 -2.0023675 -2.0023444 -2.0021393 -2.0020956 -1.4527144 -0.4131323 -0.3949759 -0.3665794 -0.2156637 -0.2016757 0.1985626 0.2024505 0.3250638 0.3355837 0.3530843 0.3804742 0.3928492 0.4076546 0.4200373 0.4332839 0.4627601 0.4765032 0.5307773 0.5474919 0.5743484 0.5954322 0.8055854 0.8654099 0.8749826 0.8906842 0.9398659 1.0062648 1.1223461 1.1399956 1.1735320 1.1837292 1.1906544 1.1988863 1.2034568 1.2135095 1.2595895 1.2815223 1.2915623 1.3566416 1.3654655 1.3982783 1.4528904 1.4825733 1.5191238 1.5704242 1.7101597 1.7419558 1.7670117 1.7832634 1.8406016 1.8776128 1.8842479 1.9664888 1.9996289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 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 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1973.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 425.348 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.6, HORB = 0.0, DIAG = 1.2 K= 0.47619 0.38095 0.09524 31 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854488 -3.3853118 -3.3798024 -3.3796663 -3.3761857 -3.3761577 -2.0034193 -2.0033416 -2.0031826 -2.0031671 -2.0029210 -2.0029202 -2.0023800 -2.0023627 -2.0021330 -2.0020777 -1.4519736 -0.4112644 -0.4002166 -0.3646908 -0.2126285 -0.2002585 0.1905538 0.2021779 0.3234508 0.3287259 0.3573766 0.3914067 0.3932527 0.4074384 0.4139929 0.4319337 0.4688866 0.4769384 0.5120043 0.5162892 0.5674619 0.5804731 0.8053251 0.8702090 0.8956330 0.9317494 0.9643771 1.0312910 1.0883538 1.1491614 1.1618607 1.1762899 1.1956459 1.1988841 1.2051211 1.2152805 1.2452280 1.2577064 1.2956997 1.3669404 1.4102615 1.4283259 1.4922194 1.5232600 1.5703574 1.5971671 1.6752805 1.6902451 1.7626703 1.7906258 1.8148078 1.8482300 1.8894170 1.9477130 1.9824220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 395.512 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 0.52381 0.42857 0.09524 32 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855592 -3.3854756 -3.3796453 -3.3795629 -3.3761804 -3.3761611 -2.0034091 -2.0033529 -2.0031834 -2.0031694 -2.0029080 -2.0028954 -2.0023913 -2.0023526 -2.0021401 -2.0020827 -1.4515875 -0.4083547 -0.4046110 -0.3638523 -0.2116908 -0.1990830 0.1845731 0.2063552 0.3205610 0.3241673 0.3595689 0.3917780 0.3935366 0.4094741 0.4126264 0.4459253 0.4707529 0.4769698 0.4874308 0.5009239 0.5658386 0.5720760 0.8036364 0.8676162 0.9348001 0.9615933 0.9868572 1.0285830 1.0530159 1.1283788 1.1671062 1.1814933 1.1922791 1.2016947 1.2111518 1.2163281 1.2189079 1.2521067 1.3024538 1.3683886 1.4585214 1.4696663 1.5028961 1.5258801 1.5927138 1.6323955 1.6603770 1.6664237 1.7516808 1.7854557 1.8024206 1.8038367 1.9251941 1.9385844 1.9750352 1.9834180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.95238 0.09524 33 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850075 -3.3848731 -3.3801169 -3.3799824 -3.3767221 -3.3756656 -2.0032677 -2.0031804 -2.0031571 -2.0031505 -2.0031328 -2.0030972 -2.0022782 -2.0022702 -2.0021735 -2.0021238 -1.4605833 -0.4012246 -0.3627404 -0.3589352 -0.3079967 -0.1785268 0.2009892 0.2984474 0.3074730 0.3122180 0.3534287 0.3715192 0.3788290 0.4553801 0.4576562 0.4952412 0.5100098 0.5141997 0.5464450 0.6197171 0.7002896 0.7162835 0.7293223 0.8109346 0.8548856 0.8909926 0.8996487 0.9557123 0.9746302 0.9860565 1.1050434 1.1243943 1.1437442 1.1545424 1.1807572 1.1866622 1.1880935 1.2017769 1.2438369 1.2541322 1.2938291 1.3734989 1.4119401 1.4866095 1.5498275 1.5751711 1.5909848 1.5934917 1.6247436 1.6585822 1.8495245 1.9126418 1.9987214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.14286 0.00000 0.14286 34 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847596 -3.3847435 -3.3802520 -3.3802357 -3.3766777 -3.3757061 -2.0032284 -2.0031842 -2.0031703 -2.0031486 -2.0031484 -2.0030610 -2.0022683 -2.0022313 -2.0021665 -2.0021262 -1.4598829 -0.3982269 -0.3797094 -0.3564118 -0.2923803 -0.1834724 0.2138795 0.2943313 0.3053577 0.3109319 0.3574608 0.3596858 0.3733396 0.4553873 0.4593293 0.4897110 0.4974464 0.4995848 0.5626417 0.6055744 0.6953214 0.7059917 0.7178545 0.8391478 0.8565395 0.8957344 0.9445960 0.9579733 0.9829260 1.0101140 1.0660297 1.1090272 1.1147621 1.1573362 1.1595357 1.1757470 1.1949767 1.2253539 1.2628555 1.2755288 1.3033085 1.3542688 1.3628028 1.5220170 1.5849438 1.6113118 1.6154268 1.6343035 1.6862135 1.6865111 1.7846899 1.9158365 1.9489039 1.9535035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.19048 0.04762 0.14286 35 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848028 -3.3842890 -3.3807121 -3.3802036 -3.3766300 -3.3757498 -2.0032626 -2.0032171 -2.0031691 -2.0031648 -2.0031461 -2.0030729 -2.0023066 -2.0022838 -2.0021615 -2.0021335 -1.4591473 -0.3949471 -0.3901909 -0.3574055 -0.2799184 -0.1878558 0.2251799 0.2849250 0.3079488 0.3131909 0.3385644 0.3657470 0.3722125 0.4534890 0.4612553 0.4838230 0.4860096 0.4913521 0.5718270 0.5919426 0.6800250 0.6946471 0.7371283 0.8431163 0.8664976 0.9064668 0.9573268 0.9747243 0.9840097 1.0293204 1.0529118 1.0758167 1.1177065 1.1277828 1.1654893 1.1762481 1.2180567 1.2401792 1.2737867 1.2850540 1.2963786 1.3371362 1.3676523 1.5264824 1.5870161 1.6168169 1.6632702 1.6817292 1.7011117 1.7333528 1.7689740 1.8858319 1.9044246 1.9514266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.23810 0.09524 0.14286 36 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848736 -3.3836483 -3.3813618 -3.3801479 -3.3765647 -3.3758106 -2.0032741 -2.0032512 -2.0031912 -2.0031623 -2.0031380 -2.0030783 -2.0023238 -2.0022619 -2.0021716 -2.0021157 -1.4581327 -0.4014650 -0.3884841 -0.3612529 -0.2651115 -0.1932048 0.2338217 0.2770840 0.3096950 0.3154718 0.3196377 0.3716431 0.3730905 0.4495552 0.4608937 0.4753405 0.4763545 0.4827171 0.5758692 0.5816618 0.6571387 0.6837035 0.7631153 0.8538150 0.8705732 0.9059291 0.9446508 0.9805706 1.0004952 1.0348579 1.0491372 1.0863220 1.0999516 1.1502375 1.1685166 1.1875653 1.2405753 1.2565281 1.2781869 1.2840142 1.3011166 1.3394937 1.3828506 1.5055786 1.5443993 1.6388197 1.6967606 1.7255789 1.7540849 1.7645039 1.7925792 1.8324791 1.8767206 1.9296000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28571 0.14286 0.14286 37 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849572 -3.3828858 -3.3821372 -3.3800820 -3.3764870 -3.3758824 -2.0032965 -2.0032821 -2.0031905 -2.0031659 -2.0031045 -2.0030561 -2.0023187 -2.0022617 -2.0021696 -2.0021051 -1.4569346 -0.4093683 -0.3826324 -0.3668859 -0.2499979 -0.1983873 0.2282451 0.2787543 0.2899612 0.3218514 0.3261554 0.3689570 0.3807844 0.4414118 0.4554555 0.4671233 0.4687227 0.4759261 0.5730613 0.5775932 0.6380118 0.6707591 0.7810621 0.8584220 0.8736191 0.8968623 0.9373088 0.9633765 0.9931785 1.0418248 1.0857026 1.1131489 1.1238303 1.1735051 1.1916451 1.1987165 1.2556741 1.2629502 1.2820916 1.2884684 1.3217235 1.3498781 1.4017013 1.4673880 1.4905506 1.6530877 1.7010477 1.7327372 1.7814508 1.8149937 1.8241980 1.8411495 1.8754922 1.9124822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2418.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.19048 0.14286 38 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850457 -3.3829700 -3.3820693 -3.3800108 -3.3764032 -3.3759590 -2.0033139 -2.0032919 -2.0031779 -2.0031629 -2.0030451 -2.0029995 -2.0022998 -2.0022697 -2.0021470 -2.0020944 -1.4556631 -0.4147237 -0.3768477 -0.3734843 -0.2361436 -0.2023933 0.2155143 0.2562431 0.3019465 0.3303664 0.3352846 0.3640630 0.3877391 0.4302398 0.4456482 0.4582614 0.4625996 0.4734936 0.5662494 0.5737501 0.6260171 0.6506947 0.7868831 0.8516874 0.8703783 0.9064860 0.9198721 0.9472130 1.0210751 1.0607796 1.1217258 1.1509904 1.1640115 1.1803237 1.2064111 1.2194952 1.2407206 1.2822058 1.2947639 1.3080804 1.3426012 1.3706159 1.4196565 1.4289588 1.4409992 1.6583116 1.6773624 1.7194767 1.8091668 1.8125197 1.8474134 1.8856868 1.9018036 1.9504712 1.9876210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2226.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 799.143 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.38095 0.23810 0.14286 39 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851331 -3.3837868 -3.3812739 -3.3799419 -3.3763218 -3.3760340 -2.0033450 -2.0033025 -2.0031785 -2.0031652 -2.0030170 -2.0029788 -2.0023085 -2.0022958 -2.0021387 -2.0020896 -1.4544326 -0.4172910 -0.3805209 -0.3718764 -0.2247680 -0.2046730 0.2053146 0.2332928 0.3158019 0.3375915 0.3436639 0.3613549 0.3924035 0.4191454 0.4346012 0.4487513 0.4596631 0.4737296 0.5536671 0.5677443 0.6178106 0.6212737 0.7917314 0.8482867 0.8737301 0.8875284 0.9215766 0.9714473 1.0618392 1.0919541 1.1424148 1.1817479 1.1818989 1.1988883 1.2133490 1.2214340 1.2327051 1.2808266 1.3030544 1.3275465 1.3641813 1.3768339 1.4209282 1.4361477 1.4470441 1.6201661 1.6843570 1.7320851 1.7807843 1.8214754 1.8336439 1.8998796 1.9279579 1.9575103 1.9748463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.28571 0.14286 40 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852111 -3.3845143 -3.3805695 -3.3798814 -3.3762496 -3.3761008 -2.0033815 -2.0033254 -2.0031828 -2.0031715 -2.0029763 -2.0029571 -2.0023383 -2.0023056 -2.0021380 -2.0020759 -1.4533502 -0.4172273 -0.3874639 -0.3682743 -0.2165775 -0.2053108 0.2010616 0.2144860 0.3242060 0.3369530 0.3484865 0.3696523 0.3939327 0.4103687 0.4250607 0.4407015 0.4610083 0.4747107 0.5371792 0.5560833 0.5913200 0.6054893 0.8024552 0.8572002 0.8691698 0.8957718 0.9272577 1.0073681 1.0991595 1.1248293 1.1570780 1.1715505 1.1831019 1.2014140 1.2065772 1.2198685 1.2424001 1.2803523 1.3085695 1.3309042 1.3417569 1.4065434 1.4509262 1.4768910 1.5022576 1.5901342 1.7015305 1.7323568 1.7551152 1.7665102 1.8491196 1.8745709 1.9079145 1.9585812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2236.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.33333 0.14286 41 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852722 -3.3850843 -3.3800181 -3.3798325 -3.3761925 -3.3761534 -2.0034046 -2.0033281 -2.0031710 -2.0031668 -2.0029413 -2.0029305 -2.0023678 -2.0023432 -2.0021387 -2.0020807 -1.4525073 -0.4149679 -0.3940900 -0.3660341 -0.2118670 -0.2046073 0.2004091 0.2030492 0.3250913 0.3316324 0.3529543 0.3811734 0.3936669 0.4064431 0.4179690 0.4366409 0.4661328 0.4752775 0.5198374 0.5315537 0.5767919 0.5887686 0.8113970 0.8702938 0.8828480 0.9118156 0.9477132 1.0333122 1.1086431 1.1394787 1.1469395 1.1666544 1.1818286 1.2017115 1.2021211 1.2147975 1.2413503 1.2749588 1.2907330 1.3521870 1.3700982 1.4289713 1.4785467 1.5186990 1.5760138 1.5850365 1.6876688 1.6944398 1.7369853 1.7717854 1.8376657 1.8513620 1.8891228 1.9674419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.38095 0.14286 42 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854494 -3.3853114 -3.3798018 -3.3796663 -3.3761865 -3.3761570 -2.0034131 -2.0033523 -2.0031778 -2.0031702 -2.0029254 -2.0029154 -2.0023900 -2.0023580 -2.0021558 -2.0020788 -1.4519730 -0.4111137 -0.4002438 -0.3648984 -0.2102819 -0.2030655 0.1922291 0.2074358 0.3218457 0.3270410 0.3559422 0.3859395 0.3933210 0.4090618 0.4132828 0.4414010 0.4715683 0.4745715 0.5003804 0.5094448 0.5721616 0.5757130 0.8123559 0.8822108 0.9043847 0.9424439 0.9744487 1.0266029 1.0768877 1.1298313 1.1641764 1.1696723 1.1815136 1.1965180 1.2065280 1.2151422 1.2315597 1.2491274 1.2993377 1.3746684 1.4184749 1.4458494 1.4915418 1.5283082 1.5935652 1.6419849 1.6566687 1.6730753 1.7452078 1.7859295 1.8146456 1.8274749 1.9022675 1.9355510 1.9682119 1.9859874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.42857 0.14286 43 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855740 -3.3853252 -3.3797910 -3.3795460 -3.3761987 -3.3761441 -2.0034153 -2.0033556 -2.0031827 -2.0031723 -2.0029242 -2.0029004 -2.0023968 -2.0023574 -2.0021599 -2.0020680 -1.4517901 -0.4070828 -0.4049750 -0.3645626 -0.2100548 -0.2022888 0.1894382 0.2098774 0.3204939 0.3245511 0.3570055 0.3862623 0.3932459 0.4104484 0.4119538 0.4544632 0.4615782 0.4784252 0.4906024 0.5014107 0.5709251 0.5710625 0.8118865 0.8816464 0.9377632 0.9408220 1.0034073 1.0084455 1.0497278 1.1248145 1.1775111 1.1776516 1.1821406 1.1897400 1.2081629 1.2139748 1.2195737 1.2445890 1.3023201 1.3829432 1.4502967 1.4739733 1.4764696 1.5106384 1.6033305 1.6273255 1.6747227 1.6825129 1.7765967 1.7849755 1.7954434 1.8038180 1.9110797 1.9253469 1.9452932 1.9742005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.90476 0.14286 44 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849939 -3.3847255 -3.3802654 -3.3799997 -3.3767031 -3.3756831 -2.0032304 -2.0031840 -2.0031660 -2.0031538 -2.0031454 -2.0030829 -2.0022550 -2.0022504 -2.0021705 -2.0021131 -1.4602692 -0.4002658 -0.3697442 -0.3590836 -0.2997900 -0.1810099 0.2071585 0.2970848 0.3048802 0.3125585 0.3559678 0.3634892 0.3783787 0.4565714 0.4576497 0.4929423 0.5030934 0.5086289 0.5525848 0.6172827 0.6850908 0.7106274 0.7301647 0.8267577 0.8556999 0.8977632 0.9155504 0.9535619 0.9749867 1.0064231 1.0870244 1.1072482 1.1394249 1.1593908 1.1679346 1.1742877 1.1937765 1.2115947 1.2559645 1.2657081 1.3004991 1.3530070 1.4054501 1.4929229 1.5607750 1.5864512 1.6060131 1.6217382 1.6573644 1.6725990 1.8147243 1.9081010 1.9721967 1.9832626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2408.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.19048 0.00000 0.19048 45 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845837 -3.3845539 -3.3804503 -3.3804201 -3.3766370 -3.3757451 -2.0032838 -2.0032220 -2.0031889 -2.0031740 -2.0031694 -2.0030779 -2.0023168 -2.0022769 -2.0021839 -2.0021391 -1.4592518 -0.3962767 -0.3899517 -0.3554944 -0.2803842 -0.1882562 0.2250144 0.2851513 0.3084380 0.3111226 0.3437355 0.3653027 0.3697499 0.4529458 0.4623479 0.4842940 0.4882279 0.4909130 0.5744455 0.5911392 0.6888034 0.6943565 0.7278117 0.8348188 0.8673684 0.9090471 0.9537754 0.9802617 0.9847433 1.0201279 1.0649032 1.0789997 1.1026197 1.1450398 1.1619947 1.1727123 1.2113000 1.2434640 1.2709171 1.2822587 1.3004630 1.3459581 1.3546836 1.5272803 1.5959999 1.6346844 1.6439121 1.6584071 1.6986389 1.7306244 1.7697313 1.9018315 1.9148666 1.9169193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 836.071 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.083 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.23810 0.04762 0.19048 46 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846306 -3.3840092 -3.3810003 -3.3803854 -3.3765791 -3.3757981 -2.0032967 -2.0032420 -2.0031885 -2.0031743 -2.0031633 -2.0030855 -2.0023342 -2.0023017 -2.0021765 -2.0021384 -1.4584353 -0.4024197 -0.3900803 -0.3562561 -0.2677683 -0.1933385 0.2350211 0.2764504 0.3111201 0.3138588 0.3257503 0.3672442 0.3725785 0.4499646 0.4632739 0.4772910 0.4782775 0.4828172 0.5777998 0.5840490 0.6743248 0.6823935 0.7502201 0.8420115 0.8706417 0.9126825 0.9590081 0.9682633 1.0187366 1.0249714 1.0513241 1.0821985 1.0989017 1.1251760 1.1610559 1.1840818 1.2399716 1.2562930 1.2780622 1.2822350 1.2954367 1.3357707 1.3743944 1.5225235 1.5857319 1.6264349 1.6792314 1.6975390 1.7174672 1.7639195 1.7962840 1.8691323 1.8728686 1.9343584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28571 0.09524 0.19048 47 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847068 -3.3832982 -3.3817188 -3.3803230 -3.3765064 -3.3758648 -2.0033088 -2.0032682 -2.0031967 -2.0031564 -2.0031402 -2.0030614 -2.0023149 -2.0022795 -2.0021656 -2.0021188 -1.4574049 -0.4112194 -0.3847541 -0.3598376 -0.2536293 -0.1988158 0.2347051 0.2758099 0.3005186 0.3173044 0.3224411 0.3657050 0.3804916 0.4440335 0.4598571 0.4694329 0.4701478 0.4757844 0.5701697 0.5871838 0.6519780 0.6728094 0.7698134 0.8620888 0.8700224 0.8989387 0.9451680 0.9821476 0.9994142 1.0370336 1.0654284 1.0828907 1.1086843 1.1636358 1.1716980 1.1943685 1.2568694 1.2660735 1.2761670 1.2864221 1.3092991 1.3400131 1.4028247 1.4935235 1.5235598 1.6397042 1.6959090 1.7421463 1.7496929 1.7872804 1.8253208 1.8479235 1.8738113 1.9243651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.14286 0.19048 48 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847933 -3.3825311 -3.3825001 -3.3802523 -3.3764252 -3.3759409 -2.0033111 -2.0033000 -2.0031905 -2.0031729 -2.0030847 -2.0030189 -2.0023131 -2.0022745 -2.0021708 -2.0021039 -1.4562574 -0.4175909 -0.3790705 -0.3652842 -0.2398584 -0.2035560 0.2231986 0.2674280 0.2983999 0.3239051 0.3304303 0.3626287 0.3881568 0.4339340 0.4517799 0.4624704 0.4636525 0.4714981 0.5657242 0.5846612 0.6339482 0.6592179 0.7767616 0.8566732 0.8803402 0.9050918 0.9333246 0.9706843 0.9933124 1.0435307 1.0881288 1.1206217 1.1472160 1.1751322 1.2012337 1.2082247 1.2399435 1.2826665 1.2872617 1.2965133 1.3314442 1.3572920 1.4337063 1.4535759 1.4654838 1.6446864 1.7054736 1.7087247 1.7814612 1.8227368 1.8494755 1.8654280 1.8834671 1.9301255 1.9935973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2105.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.19048 0.19048 49 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848817 -3.3833639 -3.3816843 -3.3801808 -3.3763417 -3.3760177 -2.0033228 -2.0033050 -2.0031809 -2.0031669 -2.0030267 -2.0029996 -2.0023184 -2.0022803 -2.0021530 -2.0020889 -1.4550978 -0.4210163 -0.3740171 -0.3718482 -0.2278938 -0.2067620 0.2117619 0.2462417 0.3115136 0.3311476 0.3390922 0.3592874 0.3938994 0.4226229 0.4413941 0.4557113 0.4584590 0.4709536 0.5576075 0.5779416 0.6235075 0.6363961 0.7799716 0.8502337 0.8784196 0.8962762 0.9426423 0.9721324 1.0193295 1.0682289 1.1088973 1.1685566 1.1773936 1.1804239 1.2097060 1.2162105 1.2266934 1.2862208 1.2902832 1.3164210 1.3533153 1.3851201 1.4220204 1.4426655 1.4641743 1.6453583 1.6649378 1.7163069 1.7950189 1.8085796 1.8354385 1.8728709 1.9138195 1.9555131 1.9784722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2077.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 704.329 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.23810 0.19048 50 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849639 -3.3841440 -3.3809248 -3.3801140 -3.3762646 -3.3760895 -2.0033623 -2.0033183 -2.0031783 -2.0031660 -2.0029867 -2.0029703 -2.0022959 -2.0022869 -2.0021529 -2.0020763 -1.4540285 -0.4214585 -0.3791094 -0.3701056 -0.2185565 -0.2083419 0.2053124 0.2270385 0.3220042 0.3345919 0.3448622 0.3619313 0.3961253 0.4130429 0.4311850 0.4482243 0.4589960 0.4718758 0.5435060 0.5663925 0.6089000 0.6144359 0.7895882 0.8514036 0.8729129 0.8941290 0.9429884 1.0050640 1.0603213 1.0987541 1.1304010 1.1682731 1.1842167 1.2024473 1.2035312 1.2163439 1.2264039 1.2833266 1.2959504 1.3215284 1.3499418 1.3874092 1.4554133 1.4841493 1.4938048 1.6139930 1.6731269 1.7203144 1.7530749 1.7677583 1.8412520 1.8612214 1.9269952 1.9597158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2386.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.28571 0.19048 51 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850332 -3.3847994 -3.3802897 -3.3800575 -3.3761993 -3.3761500 -2.0033987 -2.0033274 -2.0031743 -2.0031629 -2.0029530 -2.0029281 -2.0023087 -2.0022985 -2.0021521 -2.0020668 -1.4531406 -0.4192072 -0.3865919 -0.3676302 -0.2118736 -0.2089588 0.2048979 0.2121220 0.3263509 0.3318539 0.3486226 0.3707787 0.3954457 0.4072312 0.4229925 0.4431856 0.4637480 0.4727719 0.5271797 0.5461615 0.5897785 0.5994826 0.8058849 0.8590728 0.8740783 0.9148929 0.9426678 1.0338829 1.1008619 1.1234769 1.1359323 1.1458508 1.1718675 1.2050821 1.2069178 1.2151522 1.2304701 1.2862710 1.2972845 1.3224304 1.3394822 1.4245910 1.4871381 1.5160311 1.5622491 1.5943775 1.6900469 1.6948575 1.7065959 1.7553292 1.8316937 1.8693532 1.8910305 1.9784357 1.9970105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2077.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1013.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.52381 0.33333 0.19048 52 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852720 -3.3850839 -3.3800174 -3.3798327 -3.3761933 -3.3761520 -2.0033743 -2.0033361 -2.0031712 -2.0031607 -2.0029417 -2.0029240 -2.0023594 -2.0023399 -2.0021597 -2.0020669 -1.4525066 -0.4148115 -0.3940830 -0.3663201 -0.2094237 -0.2074067 0.2017505 0.2091709 0.3234395 0.3295074 0.3512378 0.3775846 0.3942154 0.4068073 0.4170909 0.4432255 0.4692263 0.4731286 0.5113012 0.5231142 0.5805880 0.5836229 0.8175114 0.8765333 0.8891008 0.9318386 0.9611429 1.0292638 1.0950525 1.1309347 1.1435325 1.1471202 1.1766668 1.2008892 1.2033325 1.2148354 1.2274429 1.2658279 1.2952692 1.3481250 1.3740424 1.4474809 1.4941804 1.5304467 1.5863857 1.6379930 1.6546885 1.6816871 1.7271582 1.7664975 1.8211781 1.8466718 1.8909480 1.9531673 1.9649196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.38095 0.19048 53 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855205 -3.3851104 -3.3799969 -3.3795942 -3.3762163 -3.3761281 -2.0034058 -2.0033386 -2.0031798 -2.0031680 -2.0029440 -2.0029260 -2.0023927 -2.0023600 -2.0021676 -2.0020780 -1.4521768 -0.4091364 -0.4011483 -0.3657989 -0.2097709 -0.2051226 0.1967755 0.2132265 0.3209090 0.3264667 0.3527883 0.3796541 0.3935644 0.4096387 0.4132159 0.4509457 0.4643500 0.4771106 0.4994234 0.5094839 0.5721473 0.5785095 0.8197471 0.8951600 0.9103910 0.9389729 0.9880474 1.0028196 1.0658116 1.1260123 1.1530336 1.1704164 1.1817412 1.1940725 1.2047624 1.2118249 1.2221359 1.2461872 1.3003380 1.3741238 1.4201813 1.4481935 1.4846276 1.5121350 1.5859595 1.6394875 1.6811728 1.6949904 1.7656958 1.7847817 1.8095004 1.8274863 1.8849122 1.9179445 1.9332398 1.9822145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.85714 0.19048 54 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849250 -3.3845296 -3.3804656 -3.3800741 -3.3766726 -3.3757112 -2.0032365 -2.0032019 -2.0031719 -2.0031665 -2.0031586 -2.0030781 -2.0022893 -2.0022694 -2.0021808 -2.0021286 -1.4597759 -0.3985376 -0.3794582 -0.3583857 -0.2892403 -0.1846750 0.2162640 0.2909705 0.3060380 0.3125785 0.3522482 0.3601297 0.3759409 0.4552867 0.4601269 0.4891157 0.4948194 0.5003233 0.5615740 0.6078135 0.6788145 0.7015634 0.7306403 0.8364698 0.8568290 0.9067772 0.9477016 0.9530839 0.9749216 1.0224221 1.0672842 1.0920620 1.1377458 1.1446505 1.1600283 1.1773253 1.1969144 1.2276441 1.2663548 1.2758503 1.3040488 1.3408182 1.3879963 1.5010276 1.5771424 1.5980171 1.6313113 1.6583916 1.6899574 1.6968950 1.7813507 1.8908381 1.9479780 1.9508288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2356.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.90476 0.19048 55 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850475 -3.3845158 -3.3804765 -3.3799515 -3.3766851 -3.3756996 -2.0032454 -2.0032084 -2.0031883 -2.0031462 -2.0031430 -2.0030655 -2.0022888 -2.0022629 -2.0021693 -2.0021381 -1.4599565 -0.3995161 -0.3724925 -0.3623817 -0.2924255 -0.1833859 0.2130329 0.2923705 0.3051560 0.3142102 0.3538451 0.3579982 0.3797872 0.4568834 0.4585845 0.4908151 0.4972052 0.5053253 0.5545296 0.6182954 0.6663159 0.7043006 0.7386072 0.8294364 0.8609968 0.9160122 0.9238942 0.9462420 0.9719857 1.0253461 1.0831562 1.0882376 1.1338541 1.1540504 1.1732387 1.1821678 1.1836309 1.2194440 1.2672277 1.2703306 1.3033755 1.3374297 1.4245867 1.4774059 1.5511356 1.6019482 1.6093485 1.6625123 1.6823240 1.6882952 1.7960578 1.8854392 1.9511549 1.9739755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 718.829 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.23810 0.00000 0.23810 56 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843622 -3.3843175 -3.3806931 -3.3806489 -3.3765841 -3.3757936 -2.0032985 -2.0032363 -2.0031899 -2.0031594 -2.0031528 -2.0030831 -2.0023231 -2.0022847 -2.0021850 -2.0021360 -1.4585385 -0.4027783 -0.3909295 -0.3544555 -0.2679869 -0.1937212 0.2356227 0.2753694 0.3119033 0.3120139 0.3301913 0.3648639 0.3724283 0.4497334 0.4647489 0.4776248 0.4806335 0.4817343 0.5777510 0.5872937 0.6791991 0.6828822 0.7445691 0.8302513 0.8742180 0.9161868 0.9499674 0.9661544 1.0222495 1.0321820 1.0506679 1.0896116 1.1035415 1.1285743 1.1477441 1.1860736 1.2356967 1.2583888 1.2778579 1.2798496 1.2965557 1.3337480 1.3736963 1.5221969 1.6068909 1.6128707 1.6694128 1.6793136 1.7086207 1.7644970 1.8013247 1.8678892 1.9074082 1.9082852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28571 0.04762 0.23810 57 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844093 -3.3836951 -3.3813211 -3.3806138 -3.3765188 -3.3758545 -2.0033194 -2.0032593 -2.0031954 -2.0031731 -2.0031533 -2.0030717 -2.0023294 -2.0022808 -2.0021701 -2.0021250 -1.4577038 -0.4123780 -0.3863291 -0.3550722 -0.2557231 -0.1991587 0.2390010 0.2713355 0.3092001 0.3145276 0.3220864 0.3615312 0.3803756 0.4459016 0.4630853 0.4698311 0.4718551 0.4750969 0.5682202 0.5965272 0.6647366 0.6724776 0.7616669 0.8428386 0.8727691 0.9136280 0.9448428 0.9685695 1.0162436 1.0493154 1.0576956 1.0820449 1.1057773 1.1382077 1.1520759 1.1968629 1.2563704 1.2659227 1.2763694 1.2848433 1.3023676 1.3291706 1.4045781 1.5098476 1.5528906 1.6262126 1.6878001 1.7022940 1.7361700 1.7857925 1.8289639 1.8538133 1.8934026 1.9381432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.09524 0.23810 58 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844901 -3.3829308 -3.3820938 -3.3805458 -3.3764413 -3.3759268 -2.0033242 -2.0032807 -2.0031944 -2.0031629 -2.0031186 -2.0030378 -2.0023150 -2.0022886 -2.0021642 -2.0021202 -1.4567224 -0.4197944 -0.3809631 -0.3584774 -0.2428694 -0.2043017 0.2299031 0.2705798 0.3015082 0.3192338 0.3270345 0.3592411 0.3886661 0.4379648 0.4567590 0.4621678 0.4668840 0.4690068 0.5645513 0.5976650 0.6437663 0.6640049 0.7686460 0.8533971 0.8900237 0.8993617 0.9324198 0.9777438 1.0089759 1.0401919 1.0667793 1.0886954 1.1404918 1.1585947 1.1866589 1.2053542 1.2406650 1.2751728 1.2878216 1.2912406 1.3235952 1.3434937 1.4404448 1.4802916 1.4878404 1.6288584 1.6917342 1.7372148 1.7441868 1.8053367 1.8461994 1.8605170 1.9077531 1.9278408 1.9997751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.14286 0.23810 59 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845782 -3.3829246 -3.3821141 -3.3804729 -3.3763592 -3.3760047 -2.0033295 -2.0033174 -2.0031977 -2.0031765 -2.0030539 -2.0030151 -2.0023099 -2.0022929 -2.0021818 -2.0021092 -1.4556863 -0.4242210 -0.3759190 -0.3638632 -0.2312137 -0.2080504 0.2182403 0.2560496 0.3093999 0.3256851 0.3344617 0.3567067 0.3956472 0.4267605 0.4480491 0.4569016 0.4611823 0.4667346 0.5609501 0.5921430 0.6281828 0.6484538 0.7687886 0.8542008 0.8806682 0.9148926 0.9354422 0.9793008 1.0039818 1.0518208 1.0818511 1.1311850 1.1654301 1.1747481 1.2091839 1.2171503 1.2190432 1.2774702 1.2900740 1.3066357 1.3410090 1.3812513 1.4359272 1.4501745 1.4842199 1.6303898 1.6743743 1.7195494 1.7785016 1.8060070 1.8396061 1.8452557 1.9085368 1.9541933 1.9877288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2105.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.19048 0.23810 60 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846632 -3.3837390 -3.3813166 -3.3804020 -3.3762779 -3.3760802 -2.0033477 -2.0033283 -2.0031945 -2.0031674 -2.0029975 -2.0029831 -2.0022966 -2.0022847 -2.0021594 -2.0020916 -1.4546890 -0.4254308 -0.3719586 -0.3705957 -0.2220584 -0.2097710 0.2104234 0.2382429 0.3195001 0.3310167 0.3409660 0.3567319 0.3991521 0.4162065 0.4381295 0.4545808 0.4563839 0.4677397 0.5506803 0.5808304 0.6195486 0.6253109 0.7742550 0.8516191 0.8829453 0.8901805 0.9613189 1.0042312 1.0237477 1.0709388 1.1078207 1.1625089 1.1717446 1.1857213 1.2044841 1.2158637 1.2221685 1.2792100 1.2874725 1.3125370 1.3627704 1.3771726 1.4421849 1.4820759 1.5114070 1.6317090 1.6523550 1.7088840 1.7461920 1.7846669 1.8212602 1.8431018 1.9223377 1.9753972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2418.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.23810 0.23810 61 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847390 -3.3844637 -3.3806116 -3.3803387 -3.3762062 -3.3761474 -2.0033793 -2.0033257 -2.0031875 -2.0031685 -2.0029695 -2.0029416 -2.0023083 -2.0022922 -2.0021531 -2.0020751 -1.4538163 -0.4235567 -0.3783081 -0.3693333 -0.2162435 -0.2093080 0.2084155 0.2230388 0.3262118 0.3300826 0.3453425 0.3622726 0.3986206 0.4088779 0.4291491 0.4496168 0.4609278 0.4692477 0.5356844 0.5619516 0.6042674 0.6099918 0.7883071 0.8529985 0.8754597 0.9049908 0.9631667 1.0280724 1.0720155 1.0913166 1.1343477 1.1378123 1.1661483 1.1952547 1.2071821 1.2123648 1.2286527 1.2837200 1.2893800 1.3182631 1.3335085 1.3986122 1.4907117 1.5252181 1.5496939 1.6074074 1.6713839 1.6848086 1.6986663 1.7527489 1.8215953 1.8595819 1.9091744 1.9842363 1.9971533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2226.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 704.329 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.28571 0.23810 62 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850334 -3.3847989 -3.3802888 -3.3800586 -3.3761998 -3.3761491 -2.0033667 -2.0033275 -2.0031744 -2.0031596 -2.0029538 -2.0029247 -2.0023416 -2.0023165 -2.0021611 -2.0020664 -1.4531398 -0.4190408 -0.3865692 -0.3679808 -0.2139920 -0.2069556 0.2108352 0.2126203 0.3251043 0.3294254 0.3473739 0.3686605 0.3965182 0.4060471 0.4222430 0.4477419 0.4666001 0.4710208 0.5210624 0.5393782 0.5908100 0.5955562 0.8085512 0.8620188 0.8776950 0.9353654 0.9605360 1.0322091 1.0956155 1.1099411 1.1254509 1.1397248 1.1670258 1.2025186 1.2072600 1.2121104 1.2234644 1.2847865 1.2922316 1.3158633 1.3390161 1.4331474 1.5122107 1.5338179 1.5767888 1.6240495 1.6547432 1.6765171 1.7134403 1.7491604 1.8155257 1.8745502 1.8807283 1.9550422 1.9678359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.33333 0.23810 63 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853985 -3.3848374 -3.3802572 -3.3797060 -3.3762333 -3.3761134 -2.0033981 -2.0033357 -2.0031784 -2.0031626 -2.0029605 -2.0029300 -2.0023749 -2.0022993 -2.0021703 -2.0020693 -1.4527124 -0.4126414 -0.3949829 -0.3674433 -0.2136217 -0.2045937 0.2052162 0.2166355 0.3213924 0.3284779 0.3481010 0.3721075 0.3949768 0.4072347 0.4172547 0.4505776 0.4653630 0.4754342 0.5102300 0.5228562 0.5768724 0.5883341 0.8223018 0.8819024 0.8913080 0.9490299 0.9724899 1.0058802 1.0751463 1.1210330 1.1376733 1.1586613 1.1755710 1.2002376 1.2017436 1.2108218 1.2185647 1.2603424 1.2973151 1.3441404 1.3756644 1.4381826 1.4950559 1.5277946 1.5665708 1.6400242 1.6726983 1.7052207 1.7514213 1.7691755 1.8145931 1.8482070 1.8743846 1.9286197 1.9308607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.38095 0.23810 64 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855234 -3.3848503 -3.3802463 -3.3795847 -3.3762446 -3.3761006 -2.0033778 -2.0033326 -2.0031656 -2.0031537 -2.0029612 -2.0029365 -2.0023936 -2.0022779 -2.0021749 -2.0020709 -1.4525663 -0.4071718 -0.4010760 -0.3673172 -0.2136472 -0.2036731 0.2030704 0.2190483 0.3201443 0.3272112 0.3483805 0.3729378 0.3944562 0.4089333 0.4148149 0.4566587 0.4596675 0.4773431 0.5064570 0.5171779 0.5707052 0.5864240 0.8252663 0.8979340 0.9032872 0.9425425 0.9779236 0.9939610 1.0706643 1.1215405 1.1324413 1.1697033 1.1853942 1.1967661 1.2040051 1.2073638 1.2179831 1.2484804 1.2997704 1.3635513 1.4061563 1.4255405 1.4697330 1.5238225 1.5662854 1.6410296 1.6938412 1.7131263 1.7833513 1.7929810 1.8037660 1.8401022 1.8613635 1.9051354 1.9259542 1.9815703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.80952 0.23810 65 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848031 -3.3842887 -3.3807133 -3.3802040 -3.3766310 -3.3757496 -2.0032742 -2.0032221 -2.0031781 -2.0031730 -2.0031594 -2.0030696 -2.0023080 -2.0022929 -2.0021888 -2.0021272 -1.4591457 -0.3967624 -0.3893115 -0.3573867 -0.2776112 -0.1892175 0.2268749 0.2822993 0.3090843 0.3129561 0.3389108 0.3656309 0.3719912 0.4526390 0.4630520 0.4838487 0.4863201 0.4916424 0.5723639 0.5936670 0.6775597 0.6895851 0.7368373 0.8347044 0.8641077 0.9119401 0.9540856 0.9711379 0.9881103 1.0241928 1.0601104 1.0904652 1.1189422 1.1344148 1.1670364 1.1785646 1.2090496 1.2441199 1.2734583 1.2823265 1.3000094 1.3417336 1.3738197 1.5034164 1.5871822 1.6102480 1.6563800 1.6914631 1.7001076 1.7324934 1.7794840 1.8683399 1.9097356 1.9348655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1027.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.09524 0.85714 0.23810 66 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850453 -3.3842632 -3.3807336 -3.3799597 -3.3766554 -3.3757269 -2.0032408 -2.0032211 -2.0031879 -2.0031706 -2.0031398 -2.0030667 -2.0023093 -2.0022869 -2.0021746 -2.0021362 -1.4594654 -0.3979649 -0.3796709 -0.3631877 -0.2828443 -0.1866751 0.2213255 0.2855604 0.3074891 0.3150450 0.3419924 0.3615618 0.3784630 0.4556035 0.4607368 0.4873076 0.4902486 0.4983057 0.5597014 0.6120139 0.6578399 0.6948303 0.7433721 0.8324020 0.8642896 0.9225935 0.9437336 0.9556564 0.9692197 1.0262711 1.0738874 1.0962189 1.1282297 1.1447625 1.1651651 1.1843755 1.1952676 1.2304504 1.2734040 1.2799911 1.3014602 1.3337219 1.4201670 1.4745948 1.5515348 1.6062023 1.6374250 1.6904819 1.7067892 1.7172435 1.7846881 1.8590094 1.9283999 1.9578537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28571 0.00000 0.28571 67 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840979 -3.3840388 -3.3809782 -3.3809199 -3.3765232 -3.3758506 -2.0033168 -2.0032542 -2.0031891 -2.0031632 -2.0031566 -2.0030706 -2.0023393 -2.0022829 -2.0021890 -2.0021254 -1.4578058 -0.4126898 -0.3872400 -0.3533863 -0.2560045 -0.1992782 0.2407611 0.2680482 0.3125615 0.3134288 0.3235813 0.3594346 0.3802853 0.4462934 0.4646338 0.4700155 0.4720851 0.4755222 0.5690689 0.6003033 0.6682116 0.6732116 0.7574338 0.8310059 0.8731072 0.9240745 0.9433633 0.9472505 1.0165816 1.0525142 1.0746347 1.1083455 1.1087184 1.1210608 1.1400755 1.1983558 1.2556623 1.2637352 1.2781148 1.2835875 1.3006238 1.3255281 1.4058217 1.5084029 1.5627860 1.6112276 1.6808570 1.6816933 1.7325648 1.7910335 1.8344878 1.8519814 1.9177108 1.9372652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.04762 0.28571 68 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841452 -3.3833543 -3.3816678 -3.3808829 -3.3764512 -3.3759184 -2.0033297 -2.0032794 -2.0031930 -2.0031647 -2.0031305 -2.0030391 -2.0023172 -2.0022762 -2.0021664 -2.0021135 -1.4570180 -0.4211302 -0.3823715 -0.3539635 -0.2448477 -0.2044789 0.2344403 0.2677733 0.3079754 0.3165813 0.3259268 0.3553330 0.3890170 0.4416962 0.4598607 0.4619178 0.4644366 0.4707032 0.5646902 0.6081479 0.6541562 0.6651746 0.7626669 0.8397828 0.8836865 0.9189883 0.9228497 0.9703766 1.0044826 1.0600142 1.0734047 1.0882462 1.1257458 1.1456602 1.1649698 1.2075607 1.2414623 1.2689975 1.2883780 1.2894937 1.3196472 1.3326605 1.4430868 1.4960923 1.5059663 1.6153773 1.6755388 1.7042570 1.7485039 1.8102884 1.8404255 1.8626436 1.9327764 1.9432547 1.9981723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.09524 0.28571 69 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842295 -3.3825540 -3.3824772 -3.3808115 -3.3763707 -3.3759948 -2.0033289 -2.0033007 -2.0031947 -2.0031587 -2.0030787 -2.0030259 -2.0023236 -2.0022840 -2.0021754 -2.0021072 -1.4561469 -0.4266459 -0.3775396 -0.3573236 -0.2343165 -0.2084250 0.2233804 0.2608116 0.3111814 0.3217629 0.3311807 0.3529387 0.3972344 0.4318776 0.4534071 0.4553424 0.4613689 0.4650430 0.5641284 0.6064687 0.6358621 0.6560185 0.7603067 0.8482461 0.8914309 0.9135157 0.9264157 0.9736931 1.0095307 1.0506454 1.0788054 1.1035210 1.1448209 1.1719239 1.1998357 1.2142360 1.2202471 1.2689343 1.2904916 1.2999841 1.3292650 1.3758594 1.4484514 1.4590604 1.5035529 1.6130804 1.6618805 1.7372973 1.7490237 1.7958418 1.8356188 1.8658354 1.9008858 1.9564395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.14286 0.28571 70 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843156 -3.3833076 -3.3817372 -3.3807380 -3.3762885 -3.3760729 -2.0033341 -2.0033291 -2.0031986 -2.0031740 -2.0030400 -2.0030157 -2.0023153 -2.0022880 -2.0021871 -2.0021033 -1.4552734 -0.4288229 -0.3735899 -0.3628152 -0.2262398 -0.2099109 0.2150428 0.2466596 0.3190606 0.3279402 0.3366552 0.3522391 0.4025344 0.4204700 0.4450620 0.4532359 0.4584004 0.4630553 0.5590870 0.5979663 0.6233242 0.6383257 0.7607351 0.8563079 0.8774882 0.9073322 0.9443914 0.9965951 1.0179095 1.0618014 1.0904667 1.1391115 1.1534505 1.1849588 1.2034461 1.2144008 1.2200917 1.2660231 1.2897443 1.3065171 1.3433211 1.3991078 1.4267973 1.4794653 1.5304986 1.6223762 1.6441832 1.7109720 1.7465392 1.7776164 1.8110183 1.8365671 1.9135835 1.9901765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2397.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 704.329 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.19048 0.28571 71 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843955 -3.3840849 -3.3809756 -3.3806680 -3.3762114 -3.3761450 -2.0033600 -2.0033197 -2.0031957 -2.0031575 -2.0029931 -2.0029819 -2.0022943 -2.0022729 -2.0021590 -2.0020823 -1.4544743 -0.4276338 -0.3709995 -0.3699327 -0.2215662 -0.2086100 0.2121200 0.2323753 0.3245708 0.3298653 0.3416793 0.3554605 0.4029867 0.4114592 0.4361423 0.4542969 0.4572528 0.4650544 0.5463605 0.5806663 0.6162521 0.6190957 0.7696067 0.8522365 0.8876148 0.8913767 0.9663274 1.0261912 1.0442712 1.0710507 1.1198564 1.1352700 1.1645005 1.1780443 1.2068224 1.2164297 1.2222825 1.2685183 1.2850866 1.3098380 1.3613600 1.3698959 1.4714009 1.5346806 1.5472754 1.6151757 1.6530055 1.6751793 1.6989299 1.7579586 1.8089312 1.8480408 1.9140756 1.9926130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2068.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.23810 0.28571 72 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847396 -3.3844630 -3.3806105 -3.3803386 -3.3762059 -3.3761467 -2.0033579 -2.0033255 -2.0031871 -2.0031592 -2.0029707 -2.0029289 -2.0022919 -2.0022807 -2.0021557 -2.0020650 -1.4538155 -0.4233871 -0.3782815 -0.3697224 -0.2194626 -0.2059147 0.2146000 0.2209889 0.3254771 0.3284935 0.3448381 0.3606433 0.4000669 0.4068955 0.4285443 0.4522972 0.4635328 0.4680972 0.5320529 0.5574290 0.6033960 0.6074991 0.7867536 0.8536094 0.8802735 0.9186866 0.9762559 1.0314151 1.0727069 1.0918542 1.1171111 1.1437116 1.1506925 1.1920161 1.2076463 1.2117207 1.2296230 1.2812045 1.2850133 1.3141255 1.3229430 1.4069330 1.5102150 1.5444848 1.5655166 1.6132062 1.6533470 1.6590957 1.7135275 1.7411115 1.8081392 1.8702361 1.8994592 1.9590572 1.9775717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 2620.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.28571 0.28571 73 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852111 -3.3845123 -3.3805690 -3.3798813 -3.3762498 -3.3761001 -2.0033735 -2.0033210 -2.0031779 -2.0031640 -2.0029660 -2.0029351 -2.0023328 -2.0023010 -2.0021603 -2.0020626 -1.4533479 -0.4167256 -0.3874064 -0.3693325 -0.2187489 -0.2033560 0.2134624 0.2201694 0.3215409 0.3288160 0.3451568 0.3644633 0.3971384 0.4063952 0.4226801 0.4530438 0.4646934 0.4735476 0.5216960 0.5386780 0.5862315 0.5999000 0.8089652 0.8648866 0.8820242 0.9469528 0.9761093 1.0133283 1.0701137 1.0988763 1.1303158 1.1595204 1.1623573 1.1993760 1.2056854 1.2106640 1.2173141 1.2776494 1.2925830 1.3117663 1.3385159 1.4275006 1.4956877 1.5380691 1.5573930 1.6319388 1.6491670 1.7094032 1.7439648 1.7559891 1.8145404 1.8688585 1.8767002 1.9209661 1.9372006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.33333 0.28571 74 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854588 -3.3845381 -3.3805479 -3.3796414 -3.3762721 -3.3760768 -2.0033811 -2.0033304 -2.0031822 -2.0031624 -2.0029819 -2.0029436 -2.0023673 -2.0022934 -2.0021657 -2.0020767 -1.4531056 -0.4090101 -0.3962481 -0.3693034 -0.2186690 -0.2018017 0.2098548 0.2247242 0.3188046 0.3284532 0.3443857 0.3661465 0.3955821 0.4080712 0.4185651 0.4567107 0.4617011 0.4763957 0.5168232 0.5306772 0.5726721 0.5961780 0.8235104 0.8809153 0.8920304 0.9471311 0.9785827 0.9898720 1.0755314 1.1083167 1.1302464 1.1608897 1.1793251 1.1953142 1.2022888 1.2101851 1.2167654 1.2578376 1.2970389 1.3389562 1.3712491 1.4103288 1.4611935 1.5419982 1.5504838 1.6369511 1.6880078 1.7239262 1.7749745 1.7847648 1.8128136 1.8430500 1.8635976 1.9065668 1.9358263 1.9956547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11190.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.76190 0.28571 75 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846302 -3.3840090 -3.3809996 -3.3803856 -3.3765798 -3.3757976 -2.0033005 -2.0032364 -2.0031890 -2.0031681 -2.0031626 -2.0030838 -2.0023359 -2.0022838 -2.0021907 -2.0021309 -1.4584336 -0.4024317 -0.3909761 -0.3562392 -0.2657388 -0.1942218 0.2364201 0.2733836 0.3118607 0.3143083 0.3263683 0.3667774 0.3724614 0.4490124 0.4648313 0.4773461 0.4790191 0.4832537 0.5803220 0.5845816 0.6739266 0.6771582 0.7486829 0.8325186 0.8696852 0.9062426 0.9563001 0.9608640 1.0244798 1.0289527 1.0613651 1.0947365 1.1062830 1.1357500 1.1666580 1.1845073 1.2327060 1.2572697 1.2757928 1.2820363 1.2968182 1.3415617 1.3792215 1.4980964 1.5762969 1.6106125 1.6742942 1.6954413 1.7229153 1.7644638 1.8137019 1.8559075 1.8817434 1.9364645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 695.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.80952 0.28571 76 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849866 -3.3839712 -3.3810315 -3.3800261 -3.3766153 -3.3757636 -2.0032594 -2.0032283 -2.0031833 -2.0031599 -2.0031443 -2.0030766 -2.0023215 -2.0022598 -2.0021882 -2.0021206 -1.4588382 -0.3963656 -0.3883947 -0.3624301 -0.2722503 -0.1905874 0.2303371 0.2782901 0.3107278 0.3153774 0.3293077 0.3666062 0.3747974 0.4526010 0.4627460 0.4824567 0.4830043 0.4905390 0.5674701 0.5986090 0.6590849 0.6821178 0.7494283 0.8362633 0.8617240 0.9147940 0.9570516 0.9660935 0.9912221 1.0210459 1.0698195 1.1053241 1.1175258 1.1464618 1.1633810 1.1916050 1.2082785 1.2439341 1.2754244 1.2871221 1.2963027 1.3409810 1.4054310 1.4717380 1.5519654 1.6114866 1.6680178 1.6904322 1.7400057 1.7525465 1.7923521 1.8381854 1.9028115 1.9403922 1.9929734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2336.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.85714 0.28571 77 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851088 -3.3839582 -3.3810426 -3.3799036 -3.3766276 -3.3757518 -2.0032507 -2.0032300 -2.0031756 -2.0031667 -2.0031336 -2.0030688 -2.0023170 -2.0022791 -2.0021750 -2.0021309 -1.4589779 -0.3965841 -0.3820637 -0.3677029 -0.2745095 -0.1892695 0.2279445 0.2798324 0.3102674 0.3159155 0.3306416 0.3642873 0.3781967 0.4552232 0.4609482 0.4842761 0.4850414 0.4928094 0.5601879 0.6128114 0.6431140 0.6852128 0.7524294 0.8282932 0.8720093 0.9293426 0.9367412 0.9696345 0.9748083 1.0244608 1.0830115 1.1008411 1.1186761 1.1506045 1.1779474 1.1879845 1.1941901 1.2375090 1.2752155 1.2903163 1.2949261 1.3355015 1.4442688 1.4528028 1.5277915 1.6121787 1.6591798 1.6863575 1.7353199 1.7580161 1.7884629 1.8462839 1.9053711 1.9426427 1.9850936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10902.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2044.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.00000 0.33333 78 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837982 -3.3837267 -3.3812960 -3.3812252 -3.3764553 -3.3759152 -2.0033298 -2.0032780 -2.0031916 -2.0031627 -2.0031354 -2.0030386 -2.0023281 -2.0022564 -2.0021922 -2.0021043 -1.4571189 -0.4214882 -0.3831810 -0.3523819 -0.2455685 -0.2040373 0.2362253 0.2640910 0.3121564 0.3157862 0.3262179 0.3533924 0.3890637 0.4431166 0.4612262 0.4620085 0.4623033 0.4723680 0.5670410 0.6116872 0.6565410 0.6673069 0.7583722 0.8300844 0.8804064 0.9177102 0.9373696 0.9457586 0.9982992 1.0762548 1.0934391 1.1014960 1.1175327 1.1480443 1.1500052 1.2085480 1.2416702 1.2644859 1.2889466 1.2892017 1.3203595 1.3274561 1.4424618 1.4943926 1.5095065 1.6006069 1.6641289 1.6865798 1.7537232 1.8250631 1.8295270 1.8727194 1.9370075 1.9791180 1.9793027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 688.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.04762 0.33333 79 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838442 -3.3829940 -3.3820338 -3.3811878 -3.3763777 -3.3759889 -2.0033176 -2.0032947 -2.0031940 -2.0031672 -2.0030759 -2.0030272 -2.0023138 -2.0022647 -2.0021725 -2.0020970 -1.4564398 -0.4281166 -0.3787268 -0.3530302 -0.2367510 -0.2079517 0.2262459 0.2613984 0.3149670 0.3195537 0.3301340 0.3490338 0.3982920 0.4374233 0.4541323 0.4544303 0.4580175 0.4674507 0.5676382 0.6160166 0.6448830 0.6607638 0.7543971 0.8335973 0.8987002 0.9008221 0.9331664 0.9705968 0.9943032 1.0564683 1.0960754 1.1111169 1.1219177 1.1707122 1.1822472 1.2156229 1.2211406 1.2620207 1.2914124 1.2963119 1.3199741 1.3729291 1.4537598 1.4635204 1.5188453 1.5954979 1.6476544 1.7090361 1.7498379 1.8037073 1.8466473 1.8861182 1.8939813 1.9639121 1.9948667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 870.785 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.42857 0.09524 0.33333 80 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839286 -3.3828620 -3.3821751 -3.3811143 -3.3762965 -3.3760665 -2.0033252 -2.0033174 -2.0031956 -2.0031542 -2.0030543 -2.0030258 -2.0023091 -2.0022777 -2.0021744 -2.0021024 -1.4557309 -0.4313901 -0.3749532 -0.3564887 -0.2300928 -0.2093182 0.2178810 0.2521432 0.3213970 0.3253417 0.3334441 0.3475728 0.4056809 0.4260354 0.4496744 0.4511871 0.4548444 0.4630203 0.5680375 0.6103625 0.6324053 0.6476867 0.7505684 0.8480670 0.8892835 0.8963536 0.9466574 0.9750842 1.0091429 1.0652826 1.0998353 1.1211481 1.1373774 1.1833314 1.1950175 1.2158156 1.2203422 1.2559729 1.2916693 1.3029840 1.3287673 1.4010761 1.4254989 1.4792827 1.5468834 1.6043219 1.6328800 1.7094403 1.7417632 1.7591025 1.8269821 1.8489592 1.9134834 1.9759786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.14286 0.33333 81 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840113 -3.3836730 -3.3813767 -3.3810404 -3.3762158 -3.3761432 -2.0033355 -2.0033193 -2.0031938 -2.0031650 -2.0030162 -2.0030105 -2.0022924 -2.0022861 -2.0021766 -2.0020796 -1.4550566 -0.4311209 -0.3724739 -0.3622566 -0.2263570 -0.2079035 0.2145749 0.2399973 0.3249424 0.3301611 0.3372679 0.3494271 0.4081030 0.4152169 0.4431395 0.4527399 0.4546756 0.4623067 0.5596055 0.5997820 0.6219231 0.6302595 0.7543427 0.8604986 0.8742342 0.9020246 0.9434726 1.0062311 1.0351951 1.0785248 1.1058307 1.1328577 1.1495376 1.1806434 1.2023064 1.2147745 1.2194361 1.2517527 1.2875941 1.3048250 1.3437363 1.3902199 1.4430130 1.5310162 1.5566403 1.6074221 1.6438166 1.6643536 1.7062568 1.7571884 1.8034685 1.8490745 1.9111179 1.9971274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.19048 0.33333 82 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843949 -3.3840851 -3.3809754 -3.3806690 -3.3762123 -3.3761448 -2.0033376 -2.0033245 -2.0031965 -2.0031569 -2.0029900 -2.0029780 -2.0023033 -2.0022870 -2.0021699 -2.0020909 -1.4544735 -0.4274734 -0.3713922 -0.3699090 -0.2245119 -0.2052529 0.2168721 0.2289915 0.3244186 0.3298823 0.3418958 0.3536468 0.4044293 0.4094375 0.4356020 0.4545185 0.4599814 0.4649649 0.5455014 0.5776455 0.6147995 0.6179805 0.7656158 0.8512677 0.8902473 0.9022898 0.9615479 1.0359259 1.0429801 1.0870944 1.1186257 1.1333710 1.1514818 1.1777310 1.2065458 1.2155057 1.2256513 1.2578695 1.2826030 1.3086401 1.3474417 1.3777969 1.4914412 1.5440828 1.5519912 1.6080445 1.6430054 1.6576122 1.7155403 1.7440763 1.7992368 1.8639793 1.9099609 1.9765010 1.9935537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.23810 0.33333 83 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849641 -3.3841436 -3.3809249 -3.3801147 -3.3762660 -3.3760891 -2.0033595 -2.0033282 -2.0031919 -2.0031698 -2.0029958 -2.0029528 -2.0023170 -2.0022977 -2.0021761 -2.0020842 -1.4540262 -0.4209560 -0.3790375 -0.3712762 -0.2237565 -0.2025791 0.2203065 0.2238292 0.3209687 0.3284443 0.3439592 0.3574252 0.3991408 0.4082973 0.4292880 0.4555394 0.4637192 0.4709651 0.5342282 0.5558318 0.5997228 0.6114889 0.7843657 0.8544963 0.8856072 0.9302059 0.9761156 1.0203527 1.0523225 1.0998511 1.1150729 1.1412691 1.1642345 1.1958414 1.2028730 1.2089423 1.2298955 1.2742723 1.2844910 1.3045726 1.3197092 1.4102848 1.4894377 1.5240786 1.5509325 1.6251503 1.6297073 1.7090174 1.7399833 1.7582986 1.8056346 1.8778339 1.8925591 1.9282975 1.9455456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.28571 0.33333 84 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853282 -3.3841809 -3.3808928 -3.3797613 -3.3762995 -3.3760546 -2.0033749 -2.0033311 -2.0031951 -2.0031735 -2.0029954 -2.0029578 -2.0023416 -2.0022950 -2.0021737 -2.0020769 -1.4537457 -0.4125546 -0.3888488 -0.3715499 -0.2236946 -0.2005195 0.2161424 0.2300965 0.3167605 0.3284651 0.3428592 0.3598547 0.3958106 0.4095096 0.4241418 0.4578383 0.4634952 0.4751136 0.5289444 0.5451668 0.5810026 0.6071576 0.8064682 0.8636069 0.8883024 0.9410613 0.9787437 0.9963616 1.0624635 1.1030401 1.1311653 1.1538457 1.1694373 1.1933388 1.2064335 1.2107934 1.2171194 1.2710967 1.2911817 1.3100035 1.3363734 1.4037806 1.4566835 1.5210253 1.5565014 1.6329543 1.6637294 1.7267517 1.7721604 1.7790502 1.8254776 1.8477125 1.8734989 1.9108033 1.9280328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.33333 0.33333 85 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854522 -3.3841934 -3.3808811 -3.3796399 -3.3763112 -3.3760418 -2.0033688 -2.0033149 -2.0031810 -2.0031740 -2.0029999 -2.0029421 -2.0023509 -2.0022838 -2.0021745 -2.0020845 -1.4536502 -0.4062568 -0.3955875 -0.3717025 -0.2237711 -0.1997274 0.2147435 0.2329417 0.3148730 0.3291515 0.3414496 0.3607144 0.3946802 0.4109410 0.4215045 0.4602147 0.4617839 0.4759312 0.5269329 0.5456946 0.5705371 0.6055659 0.8176061 0.8670985 0.8941452 0.9380415 0.9772677 0.9815836 1.0918029 1.1096064 1.1124570 1.1546572 1.1841254 1.1858960 1.1929354 1.2130838 1.2250341 1.2601440 1.2947125 1.3286523 1.3543929 1.3836260 1.4341181 1.5301754 1.5541815 1.6405687 1.7015446 1.7167778 1.7743846 1.7901464 1.8109691 1.8311223 1.8914890 1.8997748 1.9754858 1.9797793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.71429 0.33333 86 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844088 -3.3836949 -3.3813202 -3.3806129 -3.3765190 -3.3758538 -2.0033048 -2.0032493 -2.0031900 -2.0031554 -2.0031473 -2.0030637 -2.0023244 -2.0022765 -2.0021826 -2.0021177 -1.4577022 -0.4121089 -0.3874045 -0.3550589 -0.2544967 -0.1991011 0.2402760 0.2663435 0.3124316 0.3142650 0.3228378 0.3608656 0.3802007 0.4449403 0.4634472 0.4699150 0.4726598 0.4766760 0.5725405 0.5961545 0.6620832 0.6713416 0.7576046 0.8345219 0.8704100 0.9032290 0.9402428 0.9595128 1.0206491 1.0607723 1.0745342 1.0908294 1.1163792 1.1483972 1.1619002 1.1967964 1.2554806 1.2615557 1.2752157 1.2851206 1.3001868 1.3355351 1.4068566 1.4864624 1.5362785 1.6045976 1.6853483 1.6919599 1.7378506 1.7999950 1.8351028 1.8572986 1.9009025 1.9539419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2080.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 905.612 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.09524 0.76190 0.33333 87 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848733 -3.3836477 -3.3813619 -3.3801484 -3.3765658 -3.3758099 -2.0032831 -2.0032419 -2.0031999 -2.0031653 -2.0031517 -2.0030707 -2.0023311 -2.0022725 -2.0021848 -2.0021245 -1.4581295 -0.4014095 -0.3902134 -0.3611653 -0.2615261 -0.1947451 0.2370608 0.2720420 0.3125741 0.3136080 0.3219716 0.3693873 0.3729952 0.4479369 0.4628316 0.4764324 0.4771716 0.4835528 0.5763209 0.5860871 0.6614322 0.6675882 0.7572941 0.8437147 0.8554323 0.8985878 0.9627861 0.9722008 1.0061495 1.0386396 1.0763712 1.0907475 1.1135506 1.1633316 1.1757306 1.1911938 1.2308350 1.2559207 1.2727709 1.2856008 1.2976049 1.3529490 1.3971672 1.4624595 1.5356362 1.6112090 1.6809594 1.7094828 1.7547339 1.7813814 1.8168610 1.8389337 1.8721651 1.9534062 1.9791772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.80952 0.33333 88 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851165 -3.3836222 -3.3813840 -3.3799057 -3.3765896 -3.3757868 -2.0032720 -2.0032394 -2.0031931 -2.0031632 -2.0031410 -2.0030629 -2.0023154 -2.0022769 -2.0021772 -2.0021251 -1.4583555 -0.3952813 -0.3876226 -0.3690027 -0.2653138 -0.1922230 0.2339532 0.2755309 0.3113660 0.3138139 0.3234849 0.3683596 0.3753094 0.4522806 0.4604991 0.4797414 0.4800831 0.4865897 0.5637867 0.6029342 0.6418367 0.6723100 0.7607326 0.8259431 0.8718554 0.9141828 0.9476394 0.9737175 1.0042767 1.0300847 1.0768829 1.0912490 1.1390833 1.1562478 1.1789464 1.1964441 1.2070677 1.2478948 1.2738961 1.2882671 1.2990186 1.3436429 1.4338487 1.4480970 1.5141060 1.6169802 1.6786722 1.6908607 1.7601178 1.7839278 1.8012888 1.8448048 1.8912229 1.9255663 1.9639824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.00000 0.38095 89 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834689 -3.3833870 -3.3816407 -3.3815589 -3.3763812 -3.3759878 -2.0033242 -2.0032972 -2.0031957 -2.0031705 -2.0030874 -2.0030247 -2.0022923 -2.0022669 -2.0022004 -2.0021022 -1.4565399 -0.4285355 -0.3793790 -0.3515337 -0.2381776 -0.2067842 0.2270918 0.2594764 0.3180463 0.3189918 0.3303429 0.3470759 0.3985821 0.4405301 0.4515711 0.4538229 0.4582922 0.4689495 0.5718865 0.6188767 0.6439609 0.6671522 0.7503302 0.8233824 0.8935202 0.9002663 0.9452797 0.9547480 0.9846311 1.0828553 1.0900393 1.1034841 1.1519469 1.1669390 1.1711950 1.2162898 1.2216554 1.2565097 1.2926972 1.2940544 1.3175258 1.3717344 1.4504019 1.4598767 1.5230090 1.5779337 1.6407121 1.6935736 1.7538142 1.8034986 1.8650116 1.8892673 1.9004079 1.9787924 1.9848246 1.9989105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10713.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.04762 0.38095 90 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835124 -3.3826223 -3.3824100 -3.3815232 -3.3763012 -3.3760646 -2.0033279 -2.0033101 -2.0031937 -2.0031683 -2.0030639 -2.0030335 -2.0022960 -2.0022752 -2.0021802 -2.0021011 -1.4560219 -0.4329628 -0.3759156 -0.3523568 -0.2330294 -0.2082629 0.2187489 0.2550864 0.3233684 0.3243579 0.3328445 0.3431969 0.4079350 0.4326480 0.4471538 0.4478144 0.4551748 0.4642751 0.5759897 0.6168713 0.6368387 0.6609591 0.7439981 0.8300602 0.8795000 0.9076715 0.9500040 0.9708430 0.9913647 1.0612582 1.1042632 1.1239788 1.1403854 1.1811726 1.1877361 1.2155890 1.2206885 1.2505100 1.2934776 1.3007115 1.3190838 1.3885877 1.4311747 1.4799181 1.5570922 1.5855099 1.6256331 1.7045216 1.7127522 1.7677855 1.8440116 1.8749505 1.9205489 1.9662618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2105.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.09524 0.38095 91 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835953 -3.3832365 -3.3818035 -3.3814471 -3.3762191 -3.3761425 -2.0033295 -2.0033080 -2.0032025 -2.0031471 -2.0030321 -2.0030256 -2.0022922 -2.0022904 -2.0021731 -2.0020913 -1.4555125 -0.4337734 -0.3736487 -0.3560493 -0.2301834 -0.2072328 0.2150558 0.2464032 0.3273118 0.3305588 0.3331718 0.3437998 0.4132784 0.4202291 0.4470205 0.4493606 0.4505136 0.4623107 0.5745397 0.6074097 0.6341413 0.6407331 0.7434624 0.8528461 0.8769943 0.8900471 0.9533051 0.9764308 1.0169331 1.0842232 1.1041007 1.1337317 1.1472122 1.1778852 1.1934006 1.2209371 1.2216661 1.2387712 1.2908910 1.3034195 1.3255731 1.4067507 1.4139038 1.5299495 1.5616356 1.5969685 1.6367711 1.6539716 1.7094192 1.7440177 1.8153898 1.8673587 1.9157185 1.9899216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2096.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.14286 0.38095 92 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840108 -3.3836735 -3.3813761 -3.3810406 -3.3762163 -3.3761432 -2.0033279 -2.0033085 -2.0031977 -2.0031503 -2.0030153 -2.0030044 -2.0022876 -2.0022784 -2.0021605 -2.0020891 -1.4550560 -0.4309840 -0.3728229 -0.3622427 -0.2287355 -0.2050027 0.2171117 0.2367294 0.3251350 0.3315154 0.3381975 0.3472643 0.4090142 0.4138486 0.4425850 0.4523627 0.4557004 0.4635830 0.5618866 0.5965184 0.6213436 0.6296991 0.7499676 0.8594447 0.8788469 0.8991404 0.9414616 1.0072267 1.0355654 1.0834455 1.1207846 1.1369337 1.1611618 1.1701189 1.2044417 1.2110329 1.2185590 1.2409900 1.2845744 1.3043903 1.3452251 1.3821295 1.4579963 1.5340178 1.5497917 1.6018121 1.6353572 1.6519690 1.7171464 1.7541093 1.7954529 1.8683397 1.9116317 1.9838111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2114.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 1281.675 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.57143 0.19048 0.38095 93 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846625 -3.3837391 -3.3813168 -3.3804014 -3.3762787 -3.3760794 -2.0033350 -2.0033154 -2.0032006 -2.0031594 -2.0030089 -2.0029917 -2.0023034 -2.0022860 -2.0021761 -2.0020958 -1.4546867 -0.4249595 -0.3731423 -0.3705247 -0.2281632 -0.2024689 0.2224842 0.2302411 0.3208076 0.3284451 0.3426479 0.3512531 0.4009800 0.4126842 0.4365397 0.4555396 0.4634211 0.4676745 0.5486311 0.5742677 0.6130131 0.6225162 0.7625424 0.8505546 0.8904777 0.9178027 0.9529653 1.0163947 1.0372263 1.0929387 1.1243836 1.1316256 1.1622409 1.1891122 1.1997724 1.2111524 1.2305014 1.2512292 1.2810781 1.3070397 1.3344016 1.3874846 1.4798192 1.5114187 1.5204371 1.6136146 1.6262778 1.7133393 1.7384674 1.7701653 1.7922605 1.8788574 1.9057609 1.9570605 1.9621859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.23810 0.38095 94 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851340 -3.3837864 -3.3812745 -3.3799431 -3.3763233 -3.3760343 -2.0033741 -2.0033220 -2.0032040 -2.0031697 -2.0030280 -2.0029786 -2.0023244 -2.0023197 -2.0021842 -2.0020942 -1.4544289 -0.4164734 -0.3804356 -0.3738086 -0.2283173 -0.2000767 0.2213413 0.2349498 0.3148560 0.3271898 0.3429434 0.3547182 0.3954033 0.4133508 0.4311614 0.4587505 0.4653567 0.4733130 0.5419825 0.5582343 0.5966933 0.6180020 0.7817060 0.8535489 0.8888506 0.9348153 0.9638062 1.0072280 1.0346324 1.1103352 1.1254869 1.1382651 1.1745661 1.1868594 1.2024298 1.2113088 1.2305779 1.2695099 1.2843922 1.2963178 1.3179812 1.3991757 1.4490573 1.4981599 1.5349832 1.6164794 1.6644351 1.7164583 1.7809076 1.7858595 1.8217027 1.8648590 1.8842075 1.9148513 1.9301694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.28571 0.38095 95 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853803 -3.3838111 -3.3812519 -3.3797020 -3.3763462 -3.3760107 -2.0033614 -2.0033208 -2.0031949 -2.0031735 -2.0030340 -2.0029516 -2.0023381 -2.0022968 -2.0021904 -2.0020953 -1.4542966 -0.4073999 -0.3901145 -0.3743722 -0.2286656 -0.1985562 0.2193380 0.2407902 0.3101554 0.3288718 0.3401222 0.3569247 0.3925173 0.4156965 0.4266204 0.4611515 0.4652334 0.4751153 0.5389097 0.5594653 0.5768375 0.6157480 0.8014682 0.8509540 0.8959861 0.9350589 0.9673893 0.9780814 1.0734846 1.1166170 1.1261318 1.1450864 1.1715302 1.1805307 1.2004268 1.2109322 1.2286986 1.2664332 1.2881721 1.3122797 1.3298908 1.3704998 1.4222695 1.5129727 1.5410042 1.6480437 1.6808199 1.7267217 1.7679018 1.7863634 1.8248206 1.8357019 1.8996294 1.9116883 1.9570210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.66667 0.38095 96 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841454 -3.3833542 -3.3816680 -3.3808826 -3.3764519 -3.3759178 -2.0033299 -2.0032778 -2.0031983 -2.0031625 -2.0031226 -2.0030423 -2.0023188 -2.0022777 -2.0021860 -2.0021125 -1.4570166 -0.4208403 -0.3833111 -0.3539543 -0.2449956 -0.2030349 0.2356632 0.2610477 0.3129135 0.3165012 0.3265878 0.3544511 0.3888112 0.4408651 0.4592773 0.4620099 0.4647706 0.4732232 0.5711205 0.6062893 0.6495272 0.6674917 0.7563879 0.8330981 0.8804847 0.9072931 0.9182596 0.9636195 1.0068873 1.0693431 1.0904199 1.1082451 1.1343105 1.1509755 1.1776638 1.2073734 1.2408622 1.2619652 1.2881418 1.2898991 1.3205050 1.3355147 1.4392605 1.4794088 1.4867299 1.5908903 1.6660677 1.6947948 1.7558401 1.8222285 1.8396682 1.8821727 1.9391171 1.9498435 1.9966642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2356.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.284 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.71429 0.38095 97 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847068 -3.3832979 -3.3817185 -3.3803231 -3.3765078 -3.3758642 -2.0033153 -2.0032606 -2.0032045 -2.0031622 -2.0031286 -2.0030637 -2.0023130 -2.0022721 -2.0021887 -2.0021207 -1.4574017 -0.4106858 -0.3867821 -0.3597638 -0.2515462 -0.1986402 0.2380145 0.2664755 0.3074019 0.3156044 0.3246506 0.3630545 0.3803308 0.4423015 0.4597993 0.4695566 0.4732715 0.4776228 0.5767936 0.5866193 0.6527898 0.6619874 0.7608909 0.8480810 0.8596382 0.8866846 0.9486906 0.9785302 1.0153449 1.0575930 1.0790096 1.0909950 1.1262763 1.1752371 1.1894803 1.1948280 1.2548377 1.2602653 1.2701985 1.2854811 1.3025435 1.3581159 1.4103855 1.4497169 1.5030434 1.6024442 1.6906260 1.7217729 1.7410397 1.8182231 1.8353745 1.8585744 1.8781823 1.9671729 1.9765107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 700.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.76190 0.38095 98 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850651 -3.3832618 -3.3817513 -3.3799653 -3.3765425 -3.3758301 -2.0032886 -2.0032492 -2.0031985 -2.0031457 -2.0031369 -2.0030515 -2.0022971 -2.0022693 -2.0021738 -2.0021176 -1.4576523 -0.3999342 -0.3886792 -0.3681983 -0.2561006 -0.1952517 0.2363980 0.2733749 0.3019250 0.3168439 0.3240530 0.3694915 0.3747005 0.4463767 0.4581916 0.4748368 0.4757750 0.4816749 0.5692653 0.5899972 0.6455991 0.6574343 0.7672414 0.8266487 0.8708505 0.8958602 0.9700486 0.9751527 1.0069500 1.0551120 1.0651260 1.1033491 1.1385047 1.1641775 1.1965613 1.2013489 1.2275799 1.2585468 1.2695903 1.2846239 1.3040229 1.3591000 1.4210452 1.4325715 1.5022410 1.6157053 1.6807072 1.7255568 1.7724824 1.7894929 1.8195162 1.8519442 1.8743479 1.9370536 1.9617239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.80952 0.38095 99 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851891 -3.3832504 -3.3817630 -3.3798433 -3.3765548 -3.3758186 -2.0032941 -2.0032472 -2.0032037 -2.0031695 -2.0031475 -2.0030606 -2.0023045 -2.0022890 -2.0021772 -2.0021281 -1.4577393 -0.3947490 -0.3876155 -0.3743403 -0.2577083 -0.1939912 0.2354839 0.2762384 0.2994754 0.3179101 0.3239304 0.3701879 0.3742879 0.4502391 0.4557414 0.4767362 0.4768660 0.4819570 0.5632844 0.5998591 0.6332745 0.6595766 0.7723900 0.8124042 0.8798045 0.9181963 0.9355730 0.9804406 1.0340887 1.0401790 1.0730343 1.0878515 1.1516312 1.1782402 1.1852734 1.1998754 1.2141645 1.2571235 1.2700728 1.2836326 1.3069852 1.3495664 1.4121416 1.4676006 1.4856972 1.6252804 1.6756694 1.7065986 1.7736999 1.7772541 1.8349562 1.8586489 1.8969234 1.9113973 1.9404683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.00000 0.42857 100 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831177 -3.3830278 -3.3820045 -3.3819144 -3.3763037 -3.3760636 -2.0033346 -2.0033147 -2.0032010 -2.0031714 -2.0030762 -2.0030298 -2.0022983 -2.0022774 -2.0022023 -2.0021030 -1.4561215 -0.4334448 -0.3763942 -0.3509199 -0.2347345 -0.2069128 0.2187411 0.2550120 0.3229545 0.3261727 0.3335654 0.3408586 0.4086826 0.4389409 0.4408753 0.4468217 0.4560283 0.4652233 0.5821988 0.6212968 0.6300542 0.6717687 0.7405643 0.8179079 0.8742714 0.9156883 0.9453956 0.9742334 0.9782358 1.0804972 1.0808167 1.1306039 1.1609461 1.1812289 1.1848901 1.2144427 1.2210786 1.2488512 1.2954398 1.2985437 1.3167738 1.3777876 1.4298936 1.4796644 1.5548389 1.5744681 1.6223865 1.7005435 1.7019715 1.7747697 1.8444345 1.9049237 1.9234585 1.9731026 1.9932010 1.9988722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 859.378 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.47619 0.04762 0.42857 101 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831573 -3.3827868 -3.3822475 -3.3818786 -3.3762211 -3.3761422 -2.0033218 -2.0032911 -2.0031956 -2.0031650 -2.0030398 -2.0030333 -2.0022947 -2.0022844 -2.0021799 -2.0020843 -1.4558026 -0.4354204 -0.3744254 -0.3520036 -0.2327659 -0.2065892 0.2143835 0.2510580 0.3277926 0.3314614 0.3324552 0.3389397 0.4174789 0.4260921 0.4430851 0.4435579 0.4539276 0.4624443 0.5878701 0.6102144 0.6309208 0.6638570 0.7369935 0.8294485 0.8657880 0.9092594 0.9537222 0.9765407 0.9921112 1.0773307 1.0973785 1.1385141 1.1497908 1.1810674 1.1920847 1.2176983 1.2231875 1.2467085 1.2947024 1.3044241 1.3146896 1.3721239 1.4237233 1.5338172 1.5537848 1.5978953 1.6311035 1.6457000 1.7079613 1.7299433 1.8271003 1.9023188 1.9299904 1.9794403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.09524 0.42857 102 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835946 -3.3832369 -3.3818038 -3.3814476 -3.3762201 -3.3761423 -2.0033425 -2.0033112 -2.0032084 -2.0031600 -2.0030347 -2.0030316 -2.0022946 -2.0022915 -2.0021797 -2.0020908 -1.4555120 -0.4336736 -0.3739114 -0.3560439 -0.2318393 -0.2051038 0.2158451 0.2440899 0.3271313 0.3324125 0.3348325 0.3416212 0.4134850 0.4197109 0.4469827 0.4486900 0.4508306 0.4633944 0.5806181 0.6021688 0.6304660 0.6439317 0.7402160 0.8593878 0.8671990 0.8866419 0.9552272 0.9768304 1.0161739 1.0781821 1.1141981 1.1455337 1.1656549 1.1800967 1.1879696 1.2194225 1.2205414 1.2275528 1.2884990 1.3028401 1.3255656 1.4038116 1.4162001 1.5300299 1.5515884 1.5951674 1.6309837 1.6430020 1.7138571 1.7517452 1.8074284 1.8868696 1.9172268 1.9799387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.14286 0.42857 103 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843144 -3.3833088 -3.3817367 -3.3807377 -3.3762888 -3.3760722 -2.0033374 -2.0033055 -2.0032062 -2.0031558 -2.0030231 -2.0030085 -2.0023157 -2.0022876 -2.0021680 -2.0021001 -1.4552715 -0.4284227 -0.3746431 -0.3627701 -0.2316580 -0.2030104 0.2217420 0.2379364 0.3219963 0.3281411 0.3402289 0.3463809 0.4031882 0.4185264 0.4435472 0.4532248 0.4607863 0.4660975 0.5651266 0.5911815 0.6203850 0.6360134 0.7482824 0.8555901 0.8821629 0.9042838 0.9390696 0.9986538 1.0245843 1.0740414 1.1252754 1.1546586 1.1613213 1.1815978 1.2013869 1.2066681 1.2193494 1.2410784 1.2825442 1.3039397 1.3452596 1.3803349 1.4592542 1.4829806 1.5176235 1.6017577 1.6205170 1.7116571 1.7369825 1.7833911 1.7914464 1.8833039 1.9134225 1.9677122 1.9880119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.19048 0.42857 104 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848819 -3.3833641 -3.3816843 -3.3801812 -3.3763427 -3.3760177 -2.0033495 -2.0033025 -2.0032022 -2.0031644 -2.0030371 -2.0029932 -2.0023241 -2.0022878 -2.0021919 -2.0020912 -1.4550943 -0.4202664 -0.3760061 -0.3717092 -0.2322754 -0.2005058 0.2248667 0.2396478 0.3144381 0.3252804 0.3417348 0.3516214 0.3953813 0.4185255 0.4388003 0.4583186 0.4673538 0.4707102 0.5553717 0.5719984 0.6136072 0.6285757 0.7616275 0.8495899 0.8859337 0.9343751 0.9398709 0.9977639 1.0271074 1.0846029 1.1190866 1.1526341 1.1746660 1.1854591 1.1981795 1.2059398 1.2385733 1.2527103 1.2813337 1.3025008 1.3215414 1.3936985 1.4352874 1.4845539 1.4964505 1.5979477 1.6677774 1.7163491 1.7813073 1.7911085 1.8227139 1.8789283 1.8982459 1.9265309 1.9486883 1.9966324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.23810 0.42857 105 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852439 -3.3834004 -3.3816503 -3.3798269 -3.3763780 -3.3759823 -2.0033428 -2.0033074 -2.0031975 -2.0031718 -2.0030516 -2.0029810 -2.0023336 -2.0022982 -2.0021940 -2.0021099 -1.4549866 -0.4104288 -0.3821303 -0.3769764 -0.2331821 -0.1983348 0.2235112 0.2476239 0.3063267 0.3266670 0.3392183 0.3556268 0.3903918 0.4208890 0.4339314 0.4621395 0.4685137 0.4741636 0.5520356 0.5643199 0.5971384 0.6253057 0.7804826 0.8425971 0.8910277 0.9399787 0.9459636 0.9882882 1.0379597 1.1004349 1.1426475 1.1511498 1.1641335 1.1722127 1.2020473 1.2141110 1.2337591 1.2658142 1.2823135 1.2978437 1.3158167 1.3693604 1.4170830 1.4902922 1.5128540 1.6261549 1.6872484 1.7262931 1.7789748 1.7877938 1.8351242 1.8494723 1.9051312 1.9159591 1.9446446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.71429 0.28571 0.42857 106 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853679 -3.3834126 -3.3816386 -3.3797057 -3.3763894 -3.3759703 -2.0033682 -2.0033041 -2.0031882 -2.0031676 -2.0030687 -2.0029576 -2.0023463 -2.0023089 -2.0022073 -2.0021091 -1.4549505 -0.4037110 -0.3889303 -0.3774612 -0.2335986 -0.1974699 0.2228607 0.2514770 0.3027637 0.3291198 0.3363200 0.3570583 0.3886694 0.4235691 0.4304898 0.4636041 0.4685997 0.4746074 0.5495999 0.5712637 0.5826431 0.6245564 0.7939813 0.8316891 0.9008350 0.9403417 0.9545925 0.9589750 1.0815900 1.0990602 1.1227725 1.1596205 1.1597717 1.1845254 1.1909921 1.2096477 1.2330266 1.2640650 1.2842173 1.3162003 1.3184543 1.3444057 1.4008650 1.5063988 1.5175102 1.6651702 1.6811920 1.7144831 1.7708815 1.7819951 1.8163985 1.8464592 1.9089286 1.9371027 1.9635693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 878.446 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04762 0.61905 0.42857 107 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838435 -3.3829937 -3.3820342 -3.3811887 -3.3763788 -3.3759886 -2.0033219 -2.0032932 -2.0032004 -2.0031616 -2.0030796 -2.0030276 -2.0023160 -2.0022694 -2.0021861 -2.0021007 -1.4564387 -0.4278784 -0.3794278 -0.3530245 -0.2384236 -0.2051460 0.2270371 0.2556568 0.3193787 0.3198545 0.3306328 0.3479349 0.3980874 0.4368483 0.4538186 0.4543268 0.4578426 0.4696529 0.5761947 0.6122632 0.6382492 0.6657582 0.7480613 0.8289681 0.8910027 0.8957186 0.9282123 0.9673076 0.9951725 1.0615602 1.1169476 1.1225541 1.1383615 1.1726338 1.1931758 1.2154525 1.2212986 1.2519322 1.2905407 1.2965207 1.3253214 1.3723125 1.4403667 1.4493578 1.5102161 1.5734104 1.6381582 1.7013824 1.7599219 1.7954149 1.8736933 1.8840041 1.9154165 1.9615578 1.9781668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.66667 0.42857 108 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844905 -3.3829308 -3.3820939 -3.3805455 -3.3764420 -3.3759268 -2.0033303 -2.0032787 -2.0032076 -2.0031562 -2.0031165 -2.0030423 -2.0023158 -2.0022857 -2.0021927 -2.0021250 -1.4567196 -0.4192363 -0.3827249 -0.3584245 -0.2432710 -0.2016505 0.2336201 0.2586127 0.3103857 0.3177983 0.3292642 0.3562405 0.3884776 0.4364348 0.4554112 0.4623249 0.4682073 0.4733958 0.5744614 0.5943766 0.6399124 0.6601686 0.7559754 0.8442681 0.8802036 0.8862234 0.9283944 0.9805915 1.0189556 1.0509696 1.0957991 1.1094262 1.1530166 1.1684685 1.2009222 1.2081733 1.2387352 1.2615225 1.2857872 1.2907364 1.3194114 1.3594134 1.4299596 1.4510968 1.4679765 1.5883535 1.6793219 1.7114518 1.7540271 1.8212730 1.8564185 1.8873087 1.9111098 1.9427300 1.9832784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2366.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 712.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.71429 0.42857 109 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849572 -3.3828844 -3.3821372 -3.3800827 -3.3764880 -3.3758820 -2.0033268 -2.0032659 -2.0032084 -2.0031495 -2.0031115 -2.0030576 -2.0023305 -2.0022734 -2.0021958 -2.0021175 -1.4569302 -0.4085786 -0.3853840 -0.3667246 -0.2476369 -0.1980119 0.2345757 0.2676865 0.2997297 0.3185519 0.3281657 0.3635223 0.3810625 0.4388843 0.4540590 0.4688430 0.4734167 0.4773667 0.5748771 0.5801876 0.6427911 0.6479387 0.7654894 0.8348997 0.8775697 0.8829548 0.9664440 0.9919944 0.9985058 1.0546798 1.0907074 1.1150801 1.1390564 1.1806510 1.1986813 1.2110315 1.2498626 1.2613539 1.2686734 1.2843843 1.3082164 1.3789805 1.4068516 1.4270930 1.4831058 1.6056913 1.6909582 1.7456456 1.7551654 1.8054954 1.8364790 1.8682450 1.8820016 1.9373018 1.9682984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.76190 0.42857 110 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852018 -3.3828605 -3.3821598 -3.3798408 -3.3765114 -3.3758577 -2.0033179 -2.0032549 -2.0031914 -2.0031620 -2.0031294 -2.0030412 -2.0023065 -2.0022994 -2.0021873 -2.0021153 -1.4570431 -0.3986587 -0.3864501 -0.3758445 -0.2501458 -0.1957637 0.2339205 0.2778094 0.2896272 0.3214602 0.3261470 0.3673374 0.3772260 0.4440163 0.4505988 0.4724995 0.4747547 0.4785393 0.5651192 0.5886493 0.6324429 0.6458951 0.7795952 0.8070525 0.8858275 0.9070731 0.9520816 0.9775320 1.0335185 1.0640285 1.0768328 1.1057733 1.1629937 1.1702897 1.2003145 1.2131408 1.2252562 1.2643934 1.2701214 1.2813180 1.3122332 1.3619701 1.3873369 1.4625881 1.4847950 1.6283170 1.6774917 1.7286386 1.7729517 1.7897636 1.8225756 1.8726675 1.9073079 1.9085323 1.9586141 1.9912330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.00000 0.47619 111 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827501 -3.3826578 -3.3823759 -3.3822836 -3.3762222 -3.3761421 -2.0033288 -2.0032955 -2.0031986 -2.0031777 -2.0030663 -2.0030537 -2.0022944 -2.0022851 -2.0021999 -2.0020889 -1.4559021 -0.4359622 -0.3747409 -0.3505986 -0.2339321 -0.2059840 0.2139218 0.2524769 0.3271181 0.3321945 0.3346842 0.3355152 0.4191581 0.4301101 0.4390522 0.4416958 0.4552214 0.4626303 0.5951067 0.6158067 0.6215044 0.6761779 0.7344638 0.8152849 0.8633577 0.9215759 0.9456187 0.9760889 0.9884302 1.0758031 1.0903926 1.1400654 1.1522026 1.1893336 1.1912554 1.2099750 1.2230964 1.2607320 1.2999090 1.3011688 1.3172313 1.3444946 1.4262561 1.5406922 1.5427717 1.5981099 1.6293061 1.6403663 1.7045891 1.7292117 1.8288875 1.9378532 1.9396480 1.9738467 1.9779703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2275.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.04762 0.47619 112 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831573 -3.3827869 -3.3822478 -3.3818787 -3.3762219 -3.3761416 -2.0033331 -2.0032972 -2.0032007 -2.0031685 -2.0030413 -2.0030383 -2.0022988 -2.0022864 -2.0021816 -2.0020837 -1.4558024 -0.4353678 -0.3745665 -0.3520027 -0.2336128 -0.2054629 0.2144527 0.2498743 0.3280261 0.3322091 0.3336527 0.3376639 0.4173589 0.4260739 0.4428977 0.4437494 0.4535624 0.4630578 0.5985898 0.6008093 0.6286134 0.6658333 0.7354511 0.8291140 0.8630310 0.9075654 0.9533166 0.9772274 0.9912187 1.0759855 1.1011721 1.1428238 1.1590039 1.1857150 1.1898976 1.2135384 1.2231960 1.2476716 1.2941095 1.3046496 1.3135604 1.3694948 1.4207741 1.5330052 1.5502031 1.5938800 1.6292569 1.6390386 1.7078676 1.7390492 1.8221740 1.9163247 1.9326043 1.9718431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.09524 0.47619 113 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839282 -3.3828610 -3.3821754 -3.3811146 -3.3762963 -3.3760665 -2.0033317 -2.0032836 -2.0032026 -2.0031527 -2.0030503 -2.0030243 -2.0023119 -2.0022712 -2.0021776 -2.0020970 -1.4557295 -0.4310989 -0.3757438 -0.3564710 -0.2340123 -0.2040693 0.2202156 0.2454076 0.3236037 0.3277266 0.3361189 0.3436755 0.4056596 0.4252105 0.4489349 0.4504327 0.4553356 0.4660960 0.5810671 0.6001740 0.6276386 0.6505387 0.7413958 0.8517500 0.8796821 0.8833776 0.9489385 0.9773494 1.0097550 1.0599873 1.1326162 1.1457468 1.1596630 1.1824950 1.1955504 1.2144316 1.2201667 1.2342208 1.2870733 1.3023481 1.3316296 1.3963609 1.4224370 1.4774129 1.5261029 1.5887115 1.6166457 1.7059044 1.7251214 1.7827128 1.8152923 1.8922912 1.9232170 1.9593538 1.9978034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 996.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.61905 0.14286 0.47619 114 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845774 -3.3829244 -3.3821136 -3.3804726 -3.3763589 -3.3760038 -2.0033303 -2.0032996 -2.0032005 -2.0031527 -2.0030541 -2.0030132 -2.0023086 -2.0022908 -2.0021719 -2.0021097 -1.4556833 -0.4235922 -0.3776702 -0.3637799 -0.2353758 -0.2016758 0.2264574 0.2448873 0.3159038 0.3230507 0.3380523 0.3504836 0.3960285 0.4244258 0.4459674 0.4570333 0.4664545 0.4692128 0.5685989 0.5861140 0.6231928 0.6426863 0.7506106 0.8520508 0.8780559 0.9139892 0.9334500 0.9844736 1.0257224 1.0621705 1.1096835 1.1517820 1.1744579 1.1831335 1.1984546 1.2090233 1.2292004 1.2502304 1.2823884 1.3022153 1.3360000 1.3855867 1.4269956 1.4581146 1.4840523 1.5857735 1.6570288 1.7234771 1.7725977 1.7863689 1.8437404 1.8821454 1.9150061 1.9463211 1.9664429 1.9813450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.19048 0.47619 115 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850467 -3.3829703 -3.3820693 -3.3800124 -3.3764048 -3.3759589 -2.0033587 -2.0032971 -2.0031975 -2.0031691 -2.0030849 -2.0030049 -2.0023211 -2.0023087 -2.0022038 -2.0021127 -1.4556586 -0.4137598 -0.3795707 -0.3732777 -0.2372001 -0.1989564 0.2273091 0.2527883 0.3050162 0.3234240 0.3369687 0.3562152 0.3889789 0.4260829 0.4421424 0.4626378 0.4711390 0.4729876 0.5643213 0.5707092 0.6182517 0.6340280 0.7646184 0.8414747 0.8822184 0.9201627 0.9508301 1.0003036 1.0068681 1.0756017 1.1221217 1.1474917 1.1658935 1.1905973 1.1951973 1.2086777 1.2447842 1.2587524 1.2852303 1.2885929 1.3147785 1.3785997 1.4106341 1.4635374 1.4820435 1.6038417 1.7018265 1.7142589 1.7794669 1.8063792 1.8384948 1.8725995 1.9098586 1.9146196 1.9427363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2062.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.71429 0.23810 0.47619 116 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852921 -3.3829940 -3.3820461 -3.3797705 -3.3764280 -3.3759354 -2.0033388 -2.0032902 -2.0031941 -2.0031741 -2.0030916 -2.0030043 -2.0023264 -2.0023057 -2.0022083 -2.0021173 -1.4556485 -0.4039062 -0.3832705 -0.3803595 -0.2384588 -0.1971609 0.2266485 0.2610041 0.2966489 0.3269064 0.3333370 0.3593094 0.3852459 0.4302817 0.4373017 0.4658429 0.4719565 0.4742410 0.5598287 0.5721512 0.6048087 0.6320402 0.7829545 0.8207513 0.8958878 0.9311459 0.9515178 0.9633696 1.0533732 1.0878972 1.1208594 1.1383737 1.1696668 1.1889495 1.1948217 1.2096467 1.2329656 1.2632025 1.2796345 1.2993019 1.3190425 1.3440818 1.3913602 1.4906054 1.4941546 1.6433434 1.6817187 1.7365171 1.7651553 1.7883564 1.8156470 1.8635653 1.9070224 1.9418510 1.9642881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.57143 0.47619 117 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835122 -3.3826223 -3.3824096 -3.3815231 -3.3763011 -3.3760637 -2.0033227 -2.0032865 -2.0031957 -2.0031648 -2.0030616 -2.0030322 -2.0022954 -2.0022739 -2.0021852 -2.0020892 -1.4560211 -0.4328094 -0.3763397 -0.3523537 -0.2350662 -0.2054448 0.2190738 0.2515323 0.3236190 0.3277804 0.3331469 0.3418648 0.4077570 0.4323794 0.4469835 0.4479581 0.4545004 0.4658558 0.5861718 0.6107174 0.6304526 0.6659302 0.7395774 0.8279341 0.8729493 0.9033821 0.9478719 0.9709562 0.9904481 1.0626838 1.1118408 1.1424853 1.1553869 1.1832449 1.1897176 1.2179183 1.2203206 1.2431311 1.2925130 1.3005745 1.3222005 1.3817027 1.4224453 1.4780515 1.5413057 1.5771032 1.6182278 1.7018658 1.7092417 1.7805331 1.8340409 1.9017907 1.9385039 1.9522673 1.9973273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 699.483 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.61905 0.47619 118 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842286 -3.3825535 -3.3824771 -3.3808107 -3.3763707 -3.3759942 -2.0033209 -2.0032872 -2.0031993 -2.0031505 -2.0030726 -2.0030235 -2.0023051 -2.0022747 -2.0021776 -2.0021143 -1.4561447 -0.4261917 -0.3788490 -0.3572902 -0.2374656 -0.2033312 0.2268734 0.2505031 0.3184034 0.3209601 0.3335345 0.3495026 0.3970908 0.4307137 0.4516062 0.4555258 0.4617377 0.4697002 0.5768685 0.5992835 0.6306872 0.6563213 0.7473855 0.8457009 0.8808830 0.8963012 0.9271415 0.9791822 1.0128682 1.0509290 1.1176903 1.1351054 1.1564930 1.1753474 1.2078865 1.2173802 1.2185371 1.2489214 1.2865452 1.2998337 1.3364892 1.3771757 1.4346855 1.4382191 1.4931629 1.5780415 1.6443592 1.7169689 1.7667782 1.7860461 1.8679144 1.8798931 1.9247007 1.9458369 1.9743003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10808.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.66667 0.47619 119 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847929 -3.3825313 -3.3824987 -3.3802528 -3.3764263 -3.3759398 -2.0033292 -2.0032850 -2.0031960 -2.0031438 -2.0030857 -2.0030239 -2.0023072 -2.0022838 -2.0021808 -2.0021145 -1.4562536 -0.4168048 -0.3814407 -0.3651572 -0.2406089 -0.2001736 0.2307277 0.2561927 0.3067734 0.3202244 0.3333357 0.3568503 0.3884158 0.4313170 0.4496329 0.4626304 0.4709334 0.4729290 0.5726736 0.5813160 0.6308296 0.6470230 0.7574087 0.8459101 0.8766234 0.8960001 0.9481382 0.9855977 1.0178772 1.0544562 1.1016125 1.1299458 1.1622007 1.1866677 1.1983284 1.2138750 1.2406853 1.2617970 1.2835356 1.2906052 1.3179269 1.3890766 1.4034592 1.4453756 1.4655758 1.5921137 1.6953088 1.7161276 1.7631133 1.8190551 1.8567951 1.8899634 1.8965388 1.9277175 1.9554998 1.9978077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.71429 0.47619 120 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851540 -3.3825648 -3.3824642 -3.3798964 -3.3764608 -3.3759053 -2.0033199 -2.0032650 -2.0031963 -2.0031578 -2.0031027 -2.0030070 -2.0023059 -2.0022861 -2.0021839 -2.0021133 -1.4563284 -0.4060983 -0.3832992 -0.3748954 -0.2431846 -0.1974290 0.2306299 0.2669604 0.2949547 0.3226148 0.3311702 0.3619564 0.3826795 0.4349383 0.4462108 0.4676360 0.4733897 0.4755717 0.5674395 0.5765381 0.6269989 0.6379245 0.7722595 0.8227302 0.8864648 0.9050828 0.9654161 0.9784891 1.0183795 1.0674969 1.1108986 1.1316470 1.1512265 1.1846296 1.2033156 1.2143274 1.2405730 1.2619335 1.2750740 1.2871315 1.3138472 1.3690253 1.3870287 1.4594077 1.4814329 1.6181966 1.6877810 1.7544141 1.7648788 1.7906978 1.8209386 1.8771191 1.9007635 1.9277379 1.9621220 1.9996597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.76190 0.47619 121 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852774 -3.3825774 -3.3824524 -3.3797751 -3.3764730 -3.3758940 -2.0033261 -2.0032696 -2.0031917 -2.0031673 -2.0031148 -2.0030335 -2.0023152 -2.0022995 -2.0022114 -2.0021285 -1.4563550 -0.3993400 -0.3836602 -0.3816395 -0.2441606 -0.1963587 0.2303467 0.2741528 0.2876876 0.3269672 0.3271605 0.3636428 0.3807301 0.4406236 0.4409182 0.4694341 0.4742298 0.4753089 0.5631593 0.5811182 0.6187408 0.6378149 0.7901318 0.7993194 0.8946543 0.9242607 0.9437494 0.9666500 1.0562972 1.0811993 1.0905209 1.1127085 1.1811996 1.1812171 1.1951105 1.2121926 1.2279248 1.2638891 1.2784506 1.2851340 1.3207492 1.3494169 1.3762132 1.4785166 1.4887229 1.6471331 1.6736273 1.7221059 1.7785556 1.7964358 1.8036596 1.8846896 1.8947193 1.9442523 1.9672844 1.9792674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.09524 0.09524 0.09524 122 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850470 -3.3845158 -3.3804768 -3.3799520 -3.3766848 -3.3756989 -2.0032469 -2.0031977 -2.0031586 -2.0031524 -2.0031500 -2.0030740 -2.0022825 -2.0022578 -2.0021450 -2.0021232 -1.4599578 -0.3980763 -0.3730341 -0.3623806 -0.2947091 -0.1818201 0.2111751 0.2951413 0.3035803 0.3149790 0.3530173 0.3580078 0.3800457 0.4572388 0.4575353 0.4907973 0.4969503 0.5049823 0.5541728 0.6166864 0.6698364 0.7094700 0.7417626 0.8304142 0.8653917 0.9002354 0.9225347 0.9448151 0.9791556 1.0244403 1.0834244 1.0904817 1.1261107 1.1505742 1.1813091 1.1834667 1.1865006 1.2128416 1.2640341 1.2718206 1.3005430 1.3338143 1.4162782 1.4939761 1.5432234 1.6027018 1.6200280 1.6500013 1.6793049 1.6851539 1.8012543 1.9074904 1.9597897 1.9751289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2346.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.14286 0.14286 0.09524 123 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851087 -3.3839583 -3.3810418 -3.3799035 -3.3766269 -3.3757524 -2.0032297 -2.0032250 -2.0031826 -2.0031698 -2.0031492 -2.0030525 -2.0023154 -2.0022979 -2.0021644 -2.0021394 -1.4589810 -0.3932907 -0.3837199 -0.3676905 -0.2788962 -0.1864888 0.2240014 0.2831636 0.3089470 0.3191389 0.3270490 0.3642313 0.3802963 0.4556768 0.4590204 0.4842403 0.4847705 0.4923402 0.5592114 0.6104539 0.6430362 0.6988378 0.7624595 0.8322413 0.8821376 0.9089539 0.9294101 0.9710129 0.9856729 1.0126314 1.0846030 1.0956215 1.1067916 1.1309646 1.1872040 1.1890190 1.2000669 1.2338470 1.2803844 1.2902136 1.2910185 1.3261587 1.4204233 1.4862024 1.5211583 1.6189310 1.6890684 1.7135272 1.7234182 1.7328961 1.7725449 1.8443229 1.9336580 1.9469615 1.9981642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.19048 0.19048 0.09524 124 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851873 -3.3832502 -3.3817624 -3.3798426 -3.3765542 -3.3758190 -2.0032659 -2.0032307 -2.0032033 -2.0031513 -2.0031288 -2.0030497 -2.0023033 -2.0022848 -2.0021638 -2.0021274 -1.4577439 -0.3934899 -0.3868615 -0.3742966 -0.2625988 -0.1915108 0.2291261 0.2794090 0.2966880 0.3174173 0.3258732 0.3713688 0.3779213 0.4504889 0.4568787 0.4766323 0.4766735 0.4783611 0.5617421 0.6004094 0.6260323 0.6853051 0.7906869 0.8241505 0.8888163 0.9043506 0.9141689 0.9701891 0.9994298 1.0288508 1.0885833 1.0985889 1.1360812 1.1649900 1.1930775 1.1950367 1.2096189 1.2634878 1.2758422 1.2856809 1.3187022 1.3327903 1.4198424 1.4648104 1.4854044 1.6434346 1.7160105 1.7541183 1.7590162 1.7631387 1.8033411 1.8321528 1.8984913 1.8991788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 705.637 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.23810 0.23810 0.09524 125 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852767 -3.3825771 -3.3824526 -3.3797750 -3.3764726 -3.3758941 -2.0032982 -2.0032674 -2.0032039 -2.0031720 -2.0031019 -2.0030153 -2.0023080 -2.0023006 -2.0021619 -2.0021204 -1.4563604 -0.4004881 -0.3815379 -0.3806160 -0.2471541 -0.1958150 0.2197711 0.2671171 0.2910948 0.3284758 0.3330932 0.3719532 0.3789719 0.4404383 0.4492485 0.4643284 0.4693815 0.4739801 0.5625879 0.5867443 0.6193757 0.6668801 0.8120449 0.8251476 0.8614851 0.8999531 0.9150432 0.9278943 1.0285140 1.0903780 1.1021857 1.1271872 1.1652111 1.1972523 1.2033299 1.2165811 1.2254591 1.2646333 1.2924197 1.2956259 1.3397838 1.3482628 1.4099029 1.4199425 1.4531905 1.6755865 1.6779447 1.7318118 1.7724669 1.8116943 1.8450842 1.8883870 1.8895927 1.9356234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28571 0.28571 0.09524 126 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853682 -3.3834134 -3.3816391 -3.3797058 -3.3763890 -3.3759702 -2.0033357 -2.0033005 -2.0031959 -2.0031765 -2.0030710 -2.0030278 -2.0023293 -2.0023001 -2.0021607 -2.0021126 -1.4549556 -0.4051590 -0.3887441 -0.3746599 -0.2338224 -0.1985728 0.2071082 0.2399682 0.3069896 0.3408688 0.3409074 0.3646960 0.3854550 0.4283959 0.4381048 0.4508345 0.4637202 0.4743487 0.5620784 0.5706595 0.6166357 0.6379809 0.8038882 0.8462316 0.8626025 0.8843054 0.8898068 0.9373401 1.0744799 1.1213560 1.1446428 1.1478348 1.2020920 1.2066329 1.2115938 1.2236593 1.2516984 1.2657039 1.3202486 1.3295639 1.3490848 1.3716016 1.3764583 1.3992861 1.4196660 1.6233318 1.7132360 1.7429647 1.7718285 1.8129305 1.8619314 1.9076008 1.9729051 1.9830359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.33333 0.09524 127 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854538 -3.3841933 -3.3808816 -3.3796403 -3.3763106 -3.3760421 -2.0033563 -2.0033193 -2.0031859 -2.0031802 -2.0029889 -2.0029686 -2.0023377 -2.0023028 -2.0021444 -2.0020792 -1.4536542 -0.4075382 -0.3952985 -0.3697732 -0.2236834 -0.1994591 0.1986315 0.2168319 0.3191756 0.3446278 0.3484019 0.3673893 0.3899407 0.4169471 0.4273309 0.4387482 0.4610276 0.4757153 0.5508890 0.5630733 0.5978896 0.6095962 0.8025914 0.8532477 0.8674183 0.8722753 0.9139369 0.9578646 1.1170195 1.1440428 1.1593427 1.1866250 1.2014616 1.2092255 1.2125632 1.2398826 1.2420261 1.2873063 1.3405971 1.3523698 1.3584590 1.3633300 1.3763558 1.4157649 1.4383993 1.5850683 1.7456912 1.7565721 1.7679358 1.8022301 1.8836196 1.9186703 1.9199373 1.9825903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.38095 0.09524 128 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855241 -3.3848512 -3.3802475 -3.3795864 -3.3762449 -3.3761019 -2.0033837 -2.0033533 -2.0031784 -2.0031754 -2.0029708 -2.0029319 -2.0023925 -2.0023538 -2.0021476 -2.0020967 -1.4525687 -0.4081444 -0.4006824 -0.3662960 -0.2172700 -0.1987355 0.1965504 0.1987333 0.3243606 0.3366657 0.3546044 0.3850872 0.3921252 0.4074594 0.4190712 0.4294597 0.4623724 0.4772046 0.5323038 0.5557882 0.5622519 0.5941903 0.8022232 0.8653801 0.8672813 0.8917673 0.9602043 0.9770198 1.1253470 1.1637757 1.1714298 1.1868970 1.2015157 1.2048260 1.2051357 1.2233663 1.2626730 1.2799639 1.3138765 1.3394245 1.3764052 1.4062796 1.4226505 1.4686188 1.5003891 1.5638090 1.7128952 1.7832513 1.7990151 1.8029133 1.8178128 1.8635427 1.9178056 1.9545577 1.9808815 1.9936654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.42857 0.09524 129 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855757 -3.3853261 -3.3797920 -3.3795484 -3.3761973 -3.3761454 -2.0034203 -2.0033604 -2.0031846 -2.0031748 -2.0029521 -2.0029280 -2.0024116 -2.0023977 -2.0021376 -2.0020957 -1.4517911 -0.4077829 -0.4044965 -0.3641960 -0.2142086 -0.1971758 0.1863356 0.1995699 0.3229362 0.3290801 0.3588161 0.3931928 0.4007598 0.4049975 0.4132736 0.4265026 0.4681542 0.4783966 0.5142417 0.5147362 0.5617444 0.5798241 0.7989586 0.8600984 0.8979169 0.9357032 0.9867632 1.0088260 1.0858883 1.1681979 1.1716129 1.1828795 1.1838780 1.2073325 1.2131475 1.2223936 1.2403003 1.2661881 1.3066794 1.3382682 1.4222511 1.4522385 1.4804182 1.5146748 1.5582041 1.5739224 1.6781104 1.7214404 1.7811358 1.7858303 1.8264844 1.8567970 1.8713919 1.9351625 1.9795250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.47619 0.09524 130 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856018 -3.3855728 -3.3795524 -3.3795269 -3.3761726 -3.3761682 -2.0034356 -2.0033671 -2.0031851 -2.0031740 -2.0028815 -2.0028761 -2.0024214 -2.0023694 -2.0021278 -2.0020723 -1.4513857 -0.4073150 -0.4064702 -0.3632423 -0.2132456 -0.1959448 0.1800422 0.2033973 0.3201704 0.3242262 0.3608691 0.3940751 0.3973134 0.4082536 0.4131022 0.4439587 0.4767954 0.4779565 0.4790493 0.4993634 0.5614838 0.5719380 0.7964782 0.8573735 0.9370504 0.9726316 0.9873177 1.0379144 1.0525515 1.1351767 1.1610384 1.1884722 1.1898434 1.2051244 1.2149907 1.2169907 1.2245284 1.2629454 1.3105293 1.3393200 1.4686336 1.4824626 1.5307573 1.5437417 1.5580789 1.6398426 1.6456931 1.6617528 1.7511952 1.7659977 1.7947356 1.8147798 1.9328642 1.9561514 1.9740869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2105.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 779.806 Mflops Seclr4(Backtransform (CPU)) : 0.020 394.197 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 1.00000 0.09524 131 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849939 -3.3849939 -3.3799916 -3.3799916 -3.3767345 -3.3756534 -2.0031823 -2.0031618 -2.0031618 -2.0031216 -2.0031216 -2.0031105 -2.0022880 -2.0021913 -2.0021611 -2.0020688 -1.4607985 -0.4023156 -0.3577400 -0.3577400 -0.3139763 -0.1773400 0.1972702 0.2976060 0.3113003 0.3113003 0.3516428 0.3782219 0.3782219 0.4544738 0.4577720 0.4968491 0.5176481 0.5176481 0.5407611 0.6205581 0.7121663 0.7252294 0.7252294 0.7924925 0.8535103 0.8797619 0.9062222 0.9599830 0.9599830 0.9783790 1.1234151 1.1319231 1.1319231 1.1677822 1.1937710 1.1937710 1.1946166 1.1951715 1.2358816 1.2358816 1.2890045 1.4104945 1.4104945 1.4691373 1.5426548 1.5637289 1.5789510 1.5915062 1.5915062 1.6519821 1.8699725 1.9271136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.14286 0.09524 0.14286 132 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850441 -3.3842623 -3.3807335 -3.3799596 -3.3766549 -3.3757261 -2.0032262 -2.0032125 -2.0031629 -2.0031547 -2.0031412 -2.0030643 -2.0023075 -2.0022786 -2.0021607 -2.0021246 -1.4594670 -0.3962285 -0.3804051 -0.3632138 -0.2854194 -0.1849717 0.2191919 0.2879557 0.3064039 0.3160626 0.3408424 0.3615625 0.3791336 0.4560623 0.4593442 0.4872843 0.4900266 0.4980227 0.5592099 0.6104224 0.6599426 0.7010599 0.7472567 0.8352436 0.8687216 0.9094043 0.9409722 0.9526532 0.9789272 1.0273145 1.0728537 1.0875883 1.1217909 1.1410337 1.1669284 1.1893200 1.1992137 1.2254888 1.2745840 1.2799439 1.2986304 1.3289335 1.4107935 1.4925479 1.5454128 1.6103900 1.6482572 1.6931041 1.6999806 1.7100719 1.7799310 1.8762497 1.9392790 1.9613009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.19048 0.14286 0.14286 133 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851155 -3.3836228 -3.3813831 -3.3799053 -3.3765889 -3.3757872 -2.0032424 -2.0032301 -2.0031883 -2.0031484 -2.0031447 -2.0030547 -2.0023187 -2.0022732 -2.0021667 -2.0021263 -1.4583589 -0.3923932 -0.3887896 -0.3690574 -0.2695777 -0.1897983 0.2296512 0.2786762 0.3111988 0.3134148 0.3224176 0.3683941 0.3782055 0.4530058 0.4591182 0.4791482 0.4800339 0.4855422 0.5627427 0.6010156 0.6391596 0.6886889 0.7716406 0.8329823 0.8823783 0.9099050 0.9281008 0.9770460 0.9991907 1.0147733 1.0729448 1.0910369 1.1299573 1.1441862 1.1747847 1.1991186 1.2110033 1.2489482 1.2804848 1.2852429 1.3030992 1.3321947 1.4151855 1.4766897 1.5135088 1.6300819 1.7080341 1.7225863 1.7418499 1.7771486 1.7928443 1.8101173 1.9012542 1.9261443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2171.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.23810 0.19048 0.14286 134 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852005 -3.3828614 -3.3821597 -3.3798401 -3.3765111 -3.3758590 -2.0032830 -2.0032551 -2.0032054 -2.0031637 -2.0031201 -2.0030427 -2.0023086 -2.0022980 -2.0021655 -2.0021239 -1.4570478 -0.3992813 -0.3838424 -0.3759137 -0.2538869 -0.1944473 0.2265345 0.2811346 0.2849849 0.3225357 0.3286262 0.3736007 0.3764803 0.4452211 0.4537482 0.4702995 0.4724306 0.4758853 0.5639117 0.5902495 0.6259549 0.6734658 0.7976797 0.8271320 0.8759353 0.9029689 0.9178797 0.9525542 1.0095649 1.0654640 1.0796561 1.1181445 1.1521436 1.1698115 1.2007716 1.2068532 1.2230490 1.2675374 1.2798927 1.2873790 1.3286819 1.3413017 1.4147893 1.4420084 1.4749013 1.6557238 1.6998498 1.7423922 1.7682536 1.7920923 1.8350519 1.8595093 1.8871215 1.8987800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28571 0.23810 0.14286 135 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852921 -3.3829940 -3.3820463 -3.3797711 -3.3764275 -3.3759356 -2.0033148 -2.0032986 -2.0031950 -2.0031781 -2.0030867 -2.0030217 -2.0023256 -2.0023048 -2.0021644 -2.0021167 -1.4556535 -0.4051200 -0.3831410 -0.3775829 -0.2396204 -0.1979795 0.2140943 0.2539142 0.2993114 0.3338726 0.3365031 0.3673595 0.3831793 0.4338696 0.4435065 0.4581127 0.4658363 0.4741909 0.5633597 0.5768971 0.6200937 0.6507576 0.8035340 0.8458901 0.8522381 0.9010132 0.9048694 0.9298816 1.0481225 1.0971727 1.1243215 1.1475523 1.1809884 1.1875676 1.2100417 1.2216726 1.2478290 1.2645662 1.2998736 1.3084590 1.3485488 1.3588872 1.3954450 1.4089256 1.4400132 1.6547655 1.6887166 1.7331551 1.7759035 1.8282076 1.8375750 1.8926892 1.9384349 1.9639502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 874.610 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.33333 0.28571 0.14286 136 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853805 -3.3838122 -3.3812517 -3.3797029 -3.3763460 -3.3760101 -2.0033499 -2.0033150 -2.0031921 -2.0031774 -2.0030213 -2.0029840 -2.0023407 -2.0023047 -2.0021518 -2.0020913 -1.4543010 -0.4085658 -0.3900420 -0.3721088 -0.2279091 -0.1998543 0.2030880 0.2289305 0.3139230 0.3426972 0.3452221 0.3630531 0.3886799 0.4220960 0.4321223 0.4457667 0.4616487 0.4749969 0.5571261 0.5651483 0.6124793 0.6192529 0.8036193 0.8467285 0.8679415 0.8786246 0.9025622 0.9511047 1.0934831 1.1208246 1.1626210 1.1716852 1.1921171 1.2063568 1.2139300 1.2279910 1.2575897 1.2701549 1.3276726 1.3351077 1.3547438 1.3706660 1.3783791 1.4183291 1.4216614 1.6089331 1.7196603 1.7491926 1.7684062 1.8130320 1.8701126 1.9138893 1.9519263 1.9865356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.33333 0.14286 137 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854592 -3.3845393 -3.3805476 -3.3796428 -3.3762732 -3.3760767 -2.0033757 -2.0033448 -2.0031838 -2.0031748 -2.0029764 -2.0029505 -2.0023499 -2.0023248 -2.0021429 -2.0020728 -1.4531086 -0.4098753 -0.3961232 -0.3679348 -0.2195656 -0.2000511 0.1976817 0.2084659 0.3227416 0.3405230 0.3507040 0.3743646 0.3916566 0.4118542 0.4228025 0.4351925 0.4610857 0.4763855 0.5399026 0.5607309 0.5783361 0.6029452 0.8058067 0.8550489 0.8699045 0.8803709 0.9344181 0.9757206 1.1249242 1.1445541 1.1737947 1.1854733 1.1982334 1.2017339 1.2089381 1.2234481 1.2576154 1.2864621 1.3178836 1.3542929 1.3600506 1.3718591 1.4088922 1.4517335 1.4727345 1.5795231 1.7247378 1.7565134 1.7870109 1.8102114 1.8404875 1.8999812 1.9115745 1.9608833 1.9911492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.38095 0.14286 138 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855207 -3.3851114 -3.3799968 -3.3795953 -3.3762164 -3.3761289 -2.0034090 -2.0033589 -2.0031788 -2.0031739 -2.0029610 -2.0029284 -2.0023853 -2.0023661 -2.0021496 -2.0020993 -1.4521784 -0.4096375 -0.4009970 -0.3652015 -0.2148733 -0.1989076 0.1933135 0.1982328 0.3239635 0.3332277 0.3557528 0.3918706 0.3933707 0.4048533 0.4161991 0.4286690 0.4648205 0.4776444 0.5215502 0.5330351 0.5646757 0.5867786 0.8046517 0.8666886 0.8737094 0.9164854 0.9688075 1.0014211 1.1068484 1.1631370 1.1743504 1.1820296 1.1926821 1.2048641 1.2082696 1.2163060 1.2582649 1.2631828 1.3051541 1.3546142 1.3888441 1.4164717 1.4613447 1.4957298 1.5425866 1.5695135 1.6930970 1.7470962 1.7801161 1.8018159 1.8287750 1.8593192 1.8828648 1.9482151 1.9706401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.42857 0.14286 139 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855600 -3.3854758 -3.3796461 -3.3795634 -3.3761790 -3.3761623 -2.0034181 -2.0033565 -2.0031777 -2.0031697 -2.0029157 -2.0029008 -2.0024043 -2.0023720 -2.0021363 -2.0020768 -1.4515879 -0.4085209 -0.4045180 -0.3637334 -0.2131066 -0.1973040 0.1840753 0.2018322 0.3211716 0.3274615 0.3587846 0.3935618 0.3972123 0.4082454 0.4129329 0.4342563 0.4724109 0.4780065 0.4958436 0.5055831 0.5633355 0.5749152 0.8016940 0.8631838 0.9076128 0.9620079 0.9807020 1.0313799 1.0686540 1.1470899 1.1681047 1.1808978 1.1906535 1.2080071 1.2136848 1.2173991 1.2274560 1.2554051 1.3108167 1.3525892 1.4365452 1.4597497 1.5111458 1.5224250 1.5759686 1.6173573 1.6645658 1.6767291 1.7636781 1.7815353 1.8146260 1.8256319 1.9033607 1.9428456 1.9687597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2086.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.47619 0.14286 140 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856005 -3.3855732 -3.3795531 -3.3795248 -3.3761739 -3.3761667 -2.0034140 -2.0033802 -2.0031841 -2.0031760 -2.0028819 -2.0028735 -2.0024051 -2.0023592 -2.0021398 -2.0020647 -1.4513856 -0.4069734 -0.4067878 -0.3632809 -0.2127633 -0.1965659 0.1809631 0.2038849 0.3199400 0.3247003 0.3597692 0.3939986 0.3959695 0.4078805 0.4132025 0.4537988 0.4656178 0.4790179 0.4808633 0.4958597 0.5630218 0.5707962 0.8004359 0.8619076 0.9396865 0.9539392 1.0100136 1.0285997 1.0582744 1.1271366 1.1634126 1.1883637 1.1918677 1.1984038 1.2153499 1.2171229 1.2205612 1.2539470 1.3135625 1.3523460 1.4669359 1.4747110 1.5270261 1.5393002 1.5906865 1.6218767 1.6602900 1.6628026 1.7498683 1.7716927 1.7808967 1.8097938 1.9436631 1.9593221 1.9663402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.020 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.95238 0.14286 141 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849688 -3.3849663 -3.3800223 -3.3800195 -3.3767284 -3.3756603 -2.0032503 -2.0031760 -2.0031623 -2.0031614 -2.0031462 -2.0031070 -2.0022684 -2.0022514 -2.0021838 -2.0021188 -1.4606902 -0.4024302 -0.3610645 -0.3575833 -0.3095703 -0.1787836 0.2000961 0.2973725 0.3097210 0.3109872 0.3525751 0.3759499 0.3778880 0.4553895 0.4574470 0.4960325 0.5147306 0.5149357 0.5443993 0.6206699 0.7012038 0.7217324 0.7223614 0.8050387 0.8546276 0.8852522 0.9078180 0.9596257 0.9698976 0.9795730 1.1052241 1.1316669 1.1389077 1.1592738 1.1739494 1.1911867 1.1951299 1.2025540 1.2430569 1.2480013 1.2938231 1.3979445 1.4044615 1.4750556 1.5589556 1.5651074 1.5825514 1.5975193 1.6074222 1.6579389 1.8475704 1.9233006 1.9858619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.19048 0.09524 0.19048 142 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849868 -3.3839719 -3.3810317 -3.3800259 -3.3766147 -3.3757638 -2.0032393 -2.0032328 -2.0031809 -2.0031582 -2.0031448 -2.0030832 -2.0023240 -2.0022729 -2.0021689 -2.0021122 -1.4588400 -0.3945796 -0.3891534 -0.3624785 -0.2747907 -0.1890834 0.2282194 0.2805715 0.3099914 0.3163647 0.3278678 0.3666267 0.3758255 0.4532703 0.4611964 0.4824248 0.4826140 0.4901916 0.5669443 0.5969202 0.6594320 0.6892577 0.7530951 0.8409704 0.8667802 0.9130034 0.9466555 0.9747481 0.9884054 1.0217902 1.0613494 1.0968935 1.1089246 1.1479420 1.1582788 1.1910621 1.2147218 1.2418742 1.2778932 1.2878569 1.2940076 1.3349555 1.3956949 1.4918835 1.5512108 1.6202722 1.6792836 1.7023695 1.7286212 1.7462971 1.7822709 1.8447802 1.9015439 1.9494410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2505.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.23810 0.14286 0.19048 143 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850649 -3.3832624 -3.3817509 -3.3799650 -3.3765419 -3.3758308 -2.0032639 -2.0032561 -2.0031899 -2.0031605 -2.0031323 -2.0030495 -2.0023016 -2.0022665 -2.0021663 -2.0021160 -1.4576558 -0.4001591 -0.3867766 -0.3683141 -0.2595200 -0.1938415 0.2319891 0.2778365 0.2983895 0.3175248 0.3239221 0.3728883 0.3748524 0.4477848 0.4580575 0.4732752 0.4747744 0.4802395 0.5685674 0.5876063 0.6406571 0.6762615 0.7777258 0.8399916 0.8781680 0.8968967 0.9406524 0.9712171 0.9998010 1.0505523 1.0561785 1.0985794 1.1342146 1.1597591 1.1821455 1.1998473 1.2321868 1.2622175 1.2757736 1.2852237 1.3113836 1.3440401 1.4042455 1.4645824 1.5068488 1.6396563 1.6967927 1.7518186 1.7669397 1.7935428 1.8052260 1.8225468 1.8749422 1.9178014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1147.659 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28571 0.19048 0.19048 144 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851532 -3.3825657 -3.3824651 -3.3798972 -3.3764604 -3.3759058 -2.0033037 -2.0032869 -2.0031959 -2.0031615 -2.0030994 -2.0030398 -2.0023193 -2.0023043 -2.0021685 -2.0021205 -1.4563327 -0.4070044 -0.3805840 -0.3750601 -0.2449313 -0.1979632 0.2220261 0.2680775 0.2925514 0.3267329 0.3316418 0.3686041 0.3817389 0.4378477 0.4493548 0.4644504 0.4675566 0.4749333 0.5673961 0.5786736 0.6275546 0.6591747 0.7925342 0.8435046 0.8643307 0.9047413 0.9263807 0.9418319 1.0171931 1.0687248 1.1045831 1.1404917 1.1513381 1.1713113 1.2053423 1.2151037 1.2501657 1.2636235 1.2889394 1.2923940 1.3325176 1.3602582 1.4097761 1.4231477 1.4627453 1.6585345 1.6909148 1.7307272 1.7851908 1.8155906 1.8447617 1.8646180 1.8934652 1.9311526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.23810 0.19048 145 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852428 -3.3834004 -3.3816502 -3.3798273 -3.3763770 -3.3759820 -2.0033246 -2.0032991 -2.0031837 -2.0031688 -2.0030454 -2.0029902 -2.0023274 -2.0022991 -2.0021515 -2.0021023 -1.4549908 -0.4114190 -0.3821555 -0.3746552 -0.2322019 -0.2007490 0.2096712 0.2426674 0.3078130 0.3357199 0.3412281 0.3628105 0.3880485 0.4262343 0.4380081 0.4535303 0.4622986 0.4743617 0.5616048 0.5687517 0.6200480 0.6327037 0.7977676 0.8477990 0.8618739 0.8935261 0.9149852 0.9459005 1.0569339 1.0939500 1.1510947 1.1670522 1.1695808 1.1992881 1.2110409 1.2210347 1.2468773 1.2751821 1.3059921 1.3181247 1.3445969 1.3841589 1.3931040 1.4198416 1.4307556 1.6411250 1.6852774 1.7356965 1.7868075 1.8199623 1.8503877 1.9035289 1.9410095 1.9712239 1.9881124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.28571 0.19048 146 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853271 -3.3841814 -3.3808925 -3.3797621 -3.3762989 -3.3760536 -2.0033549 -2.0033318 -2.0031867 -2.0031712 -2.0029945 -2.0029649 -2.0023384 -2.0023057 -2.0021433 -2.0020804 -1.4537490 -0.4133348 -0.3888914 -0.3699342 -0.2221986 -0.2020209 0.2014683 0.2206372 0.3196950 0.3403400 0.3471721 0.3656956 0.3918355 0.4156308 0.4275351 0.4428867 0.4604008 0.4753086 0.5462452 0.5624377 0.5982369 0.6115975 0.8052548 0.8489257 0.8632442 0.8887204 0.9227557 0.9744934 1.0965712 1.1247408 1.1722193 1.1785600 1.1850918 1.1960877 1.2095968 1.2262925 1.2608905 1.2720309 1.3184202 1.3313553 1.3439709 1.3852434 1.4132548 1.4472125 1.4549409 1.6023478 1.7037444 1.7467585 1.7768497 1.8167718 1.8429497 1.8974271 1.9311600 1.9501584 1.9923988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.33333 0.19048 147 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853987 -3.3848381 -3.3802587 -3.3797069 -3.3762335 -3.3761141 -2.0033952 -2.0033446 -2.0031787 -2.0031712 -2.0029705 -2.0029495 -2.0023793 -2.0023498 -2.0021515 -2.0020988 -1.4527143 -0.4130955 -0.3949785 -0.3666418 -0.2155309 -0.2018806 0.1990639 0.2035093 0.3244347 0.3360193 0.3516591 0.3799299 0.3929992 0.4077952 0.4197844 0.4349007 0.4626426 0.4764571 0.5282540 0.5459416 0.5746718 0.5958866 0.8102064 0.8568126 0.8733173 0.9002147 0.9471598 1.0041519 1.1162966 1.1419504 1.1720586 1.1760926 1.1873094 1.1994327 1.2063324 1.2169559 1.2578532 1.2826991 1.2956424 1.3549643 1.3568044 1.4034962 1.4449505 1.4894830 1.5201869 1.5830566 1.7027898 1.7412195 1.7650881 1.7937879 1.8383864 1.8769727 1.8880946 1.9517088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10713.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2008.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.38095 0.19048 148 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854497 -3.3853121 -3.3798029 -3.3796663 -3.3761865 -3.3761577 -2.0034223 -2.0033596 -2.0031861 -2.0031781 -2.0029313 -2.0029219 -2.0023798 -2.0023746 -2.0021490 -2.0020845 -1.4519735 -0.4112527 -0.4002210 -0.3647040 -0.2124794 -0.2004433 0.1915387 0.2015008 0.3225870 0.3310717 0.3553131 0.3914797 0.3934392 0.4062514 0.4146093 0.4334601 0.4686301 0.4768364 0.5088568 0.5170576 0.5686157 0.5805057 0.8093242 0.8748064 0.8808216 0.9366144 0.9723106 1.0218673 1.0928872 1.1494843 1.1627810 1.1764401 1.1942668 1.1955722 1.2063802 1.2153331 1.2467703 1.2532538 1.3034033 1.3715461 1.3972033 1.4287647 1.4872785 1.5161790 1.5851552 1.5979388 1.6751353 1.6949743 1.7575465 1.7952134 1.8242267 1.8438871 1.8892649 1.9440310 1.9696292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2236.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.42857 0.19048 149 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855594 -3.3854761 -3.3796453 -3.3795627 -3.3761800 -3.3761612 -2.0033948 -2.0033650 -2.0031824 -2.0031701 -2.0029088 -2.0028964 -2.0023941 -2.0023527 -2.0021435 -2.0020648 -1.4515876 -0.4083617 -0.4046096 -0.3638437 -0.2117779 -0.1989732 0.1856185 0.2044537 0.3205101 0.3269949 0.3571872 0.3926135 0.3937253 0.4085689 0.4130004 0.4459639 0.4702085 0.4770885 0.4878325 0.5002946 0.5670284 0.5717514 0.8074233 0.8734608 0.9159406 0.9503916 0.9990525 1.0256467 1.0670468 1.1316523 1.1691867 1.1809410 1.1916046 1.1940937 1.2105299 1.2161913 1.2230990 1.2484501 1.3097517 1.3742949 1.4429281 1.4573108 1.5058609 1.5227384 1.6034230 1.6346103 1.6622122 1.6694857 1.7552543 1.7901443 1.8020498 1.8024885 1.9206037 1.9365035 1.9683642 1.9876195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90476 0.19048 150 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848891 -3.3848818 -3.3801096 -3.3801017 -3.3767093 -3.3756776 -2.0032478 -2.0031914 -2.0031655 -2.0031550 -2.0031433 -2.0030684 -2.0022784 -2.0022500 -2.0021750 -2.0021316 -1.4603754 -0.4016553 -0.3690398 -0.3571271 -0.3005649 -0.1815751 0.2066716 0.2961190 0.3071602 0.3106159 0.3552849 0.3688264 0.3764215 0.4560943 0.4581057 0.4936570 0.5074095 0.5080412 0.5527400 0.6174143 0.6883650 0.7154864 0.7187325 0.8252392 0.8512641 0.8967255 0.9203411 0.9555614 0.9841803 0.9895020 1.0838799 1.1261148 1.1360313 1.1531364 1.1554744 1.1870098 1.1916307 1.2161405 1.2538599 1.2631333 1.3017609 1.3759392 1.3878020 1.4880670 1.5690249 1.5921328 1.5998896 1.6122187 1.6424237 1.6736413 1.8118221 1.9084224 1.9566026 1.9958933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2377.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.95238 0.19048 151 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850085 -3.3848726 -3.3801165 -3.3799817 -3.3767221 -3.3756662 -2.0032485 -2.0031880 -2.0031791 -2.0031598 -2.0031596 -2.0030962 -2.0022801 -2.0022589 -2.0021870 -2.0021262 -1.4605818 -0.4027511 -0.3624811 -0.3589337 -0.3051330 -0.1804609 0.2031724 0.2964549 0.3077923 0.3115847 0.3534175 0.3721621 0.3791700 0.4565041 0.4570817 0.4952675 0.5105547 0.5148884 0.5466718 0.6214791 0.6879922 0.7145469 0.7273062 0.8126366 0.8556565 0.8918509 0.9131594 0.9567953 0.9696849 0.9909628 1.0989510 1.1154533 1.1452549 1.1497059 1.1793044 1.1850180 1.1902384 1.2099788 1.2491409 1.2548060 1.2987312 1.3790605 1.4197150 1.4686466 1.5605556 1.5722979 1.5952933 1.6010117 1.6252362 1.6657905 1.8287576 1.9134954 1.9682727 1.9980645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.23810 0.09524 0.23810 152 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848738 -3.3836481 -3.3813619 -3.3801481 -3.3765648 -3.3758103 -2.0032847 -2.0032476 -2.0031938 -2.0031542 -2.0031464 -2.0030816 -2.0023258 -2.0022619 -2.0021694 -2.0021174 -1.4581314 -0.4014481 -0.3892100 -0.3612143 -0.2636226 -0.1938313 0.2351660 0.2749007 0.3110053 0.3144288 0.3208366 0.3706781 0.3730633 0.4488010 0.4618766 0.4760417 0.4763938 0.4829550 0.5759096 0.5837925 0.6592444 0.6763233 0.7612605 0.8494133 0.8618010 0.9028835 0.9563860 0.9754086 1.0022949 1.0360025 1.0614900 1.0873483 1.1052419 1.1569233 1.1711960 1.1891226 1.2363392 1.2564171 1.2761906 1.2847293 1.2992790 1.3451380 1.3886385 1.4848491 1.5431719 1.6257755 1.6877799 1.7184583 1.7633381 1.7676553 1.8096132 1.8303218 1.8708999 1.9409138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 964.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.28571 0.14286 0.23810 153 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849573 -3.3828849 -3.3821367 -3.3800819 -3.3764866 -3.3758824 -2.0033009 -2.0032751 -2.0031931 -2.0031590 -2.0031046 -2.0030457 -2.0023100 -2.0022603 -2.0021754 -2.0021132 -1.4569335 -0.4091900 -0.3833052 -0.3668404 -0.2494155 -0.1982889 0.2297658 0.2750657 0.2933161 0.3206382 0.3270368 0.3675994 0.3808908 0.4407818 0.4550707 0.4687518 0.4689500 0.4759173 0.5731397 0.5790447 0.6393796 0.6641141 0.7785361 0.8504174 0.8755824 0.8883337 0.9500159 0.9713369 0.9932259 1.0485197 1.0849631 1.1111486 1.1263695 1.1752769 1.1960236 1.2018531 1.2542360 1.2635479 1.2797427 1.2871060 1.3169472 1.3581817 1.4071344 1.4488636 1.4887933 1.6386945 1.6975908 1.7467705 1.7778504 1.8176462 1.8300352 1.8348486 1.8721196 1.9294758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.19048 0.23810 154 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850462 -3.3829698 -3.3820695 -3.3800109 -3.3764035 -3.3759590 -2.0033110 -2.0032898 -2.0031870 -2.0031657 -2.0030494 -2.0029963 -2.0023012 -2.0022684 -2.0021531 -2.0020966 -1.4556623 -0.4145694 -0.3773281 -0.3734243 -0.2363628 -0.2017659 0.2174193 0.2557459 0.3023437 0.3284549 0.3362681 0.3627840 0.3879891 0.4296631 0.4446359 0.4605866 0.4626122 0.4733637 0.5656932 0.5742951 0.6263488 0.6446781 0.7852525 0.8555433 0.8605812 0.9117257 0.9241324 0.9575128 1.0158533 1.0707494 1.1199345 1.1480029 1.1633779 1.1829703 1.2052107 1.2191953 1.2410018 1.2819663 1.2919719 1.3036205 1.3348054 1.3808976 1.4139270 1.4270900 1.4459244 1.6487933 1.6872540 1.7204393 1.8061045 1.8092103 1.8576866 1.8795629 1.8965729 1.9443991 1.9906291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2086.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.23810 0.23810 155 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851333 -3.3837862 -3.3812739 -3.3799420 -3.3763218 -3.3760338 -2.0033398 -2.0033057 -2.0031807 -2.0031629 -2.0030175 -2.0029779 -2.0023094 -2.0022941 -2.0021460 -2.0020913 -1.4544321 -0.4171886 -0.3805153 -0.3721176 -0.2253588 -0.2039479 0.2072995 0.2335867 0.3155588 0.3350525 0.3445572 0.3607167 0.3927534 0.4187171 0.4336353 0.4509510 0.4596378 0.4736384 0.5520502 0.5675888 0.6162608 0.6182063 0.7952223 0.8464210 0.8667114 0.8930172 0.9373438 0.9710186 1.0543316 1.1022063 1.1398445 1.1798326 1.1814820 1.1971017 1.2092528 1.2185585 1.2361073 1.2799668 1.2993574 1.3210876 1.3473165 1.3833861 1.4334140 1.4416310 1.4510480 1.6318769 1.6716945 1.7332479 1.7876059 1.8224707 1.8284816 1.8870460 1.9221292 1.9540372 1.9947547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.28571 0.23810 156 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852110 -3.3845134 -3.3805694 -3.3798811 -3.3762503 -3.3761004 -2.0033666 -2.0033377 -2.0031837 -2.0031671 -2.0029770 -2.0029499 -2.0023364 -2.0023015 -2.0021574 -2.0020791 -1.4533499 -0.4171746 -0.3874599 -0.3683832 -0.2168714 -0.2050470 0.2024249 0.2151484 0.3237605 0.3354663 0.3482335 0.3694823 0.3941816 0.4102579 0.4244807 0.4426094 0.4609482 0.4746135 0.5348820 0.5547581 0.5903243 0.6058091 0.8082180 0.8501230 0.8619412 0.9063965 0.9403206 1.0045905 1.0928036 1.1312616 1.1514212 1.1685985 1.1751115 1.2022372 1.2063223 1.2226923 1.2499965 1.2798065 1.3075770 1.3231983 1.3358240 1.4071504 1.4511066 1.4879579 1.5032216 1.6005854 1.6879951 1.7343394 1.7572809 1.7765386 1.8431561 1.8692432 1.9117785 1.9537623 1.9976448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.33333 0.23810 157 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852722 -3.3850846 -3.3800184 -3.3798327 -3.3761939 -3.3761532 -2.0034204 -2.0033554 -2.0031831 -2.0031745 -2.0029426 -2.0029324 -2.0023700 -2.0023443 -2.0021633 -2.0020868 -1.4525072 -0.4149531 -0.3940914 -0.3660584 -0.2116965 -0.2048180 0.2007490 0.2035068 0.3242323 0.3328394 0.3513031 0.3813398 0.3937330 0.4061399 0.4180003 0.4381902 0.4659402 0.4751119 0.5169169 0.5317303 0.5779144 0.5892150 0.8151921 0.8605677 0.8780884 0.9224510 0.9589093 1.0227689 1.1076950 1.1391940 1.1479015 1.1594893 1.1807904 1.2016048 1.2073009 1.2160631 1.2473238 1.2739149 1.2937967 1.3513960 1.3594796 1.4340579 1.4689898 1.5177881 1.5764717 1.5942128 1.6876730 1.6987436 1.7310634 1.7842192 1.8306406 1.8615595 1.8852991 1.9562008 1.9994256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2236.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 673.219 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.38095 0.23810 158 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854491 -3.3853108 -3.3798017 -3.3796669 -3.3761861 -3.3761564 -2.0033920 -2.0033459 -2.0031764 -2.0031624 -2.0029226 -2.0029136 -2.0023878 -2.0023641 -2.0021486 -2.0020732 -1.4519731 -0.4111259 -0.4002444 -0.3648777 -0.2105212 -0.2027884 0.1930438 0.2057252 0.3215430 0.3299999 0.3533500 0.3870001 0.3933589 0.4080134 0.4138505 0.4418606 0.4701592 0.4751079 0.4992188 0.5111352 0.5733826 0.5758791 0.8149420 0.8856701 0.8901084 0.9402087 0.9860975 1.0118872 1.0887922 1.1356652 1.1627875 1.1659994 1.1824437 1.1963292 1.2068669 1.2153131 1.2377034 1.2475769 1.3039707 1.3786172 1.4040615 1.4453822 1.4849702 1.5190108 1.5947921 1.6454617 1.6599865 1.6839627 1.7469684 1.7890821 1.8176192 1.8296563 1.8984376 1.9289583 1.9682204 1.9890537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.42857 0.23810 159 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855740 -3.3853251 -3.3797909 -3.3795455 -3.3761978 -3.3761441 -2.0034076 -2.0033566 -2.0031720 -2.0031675 -2.0029230 -2.0028994 -2.0023946 -2.0023568 -2.0021519 -2.0020663 -1.4517902 -0.4071472 -0.4049318 -0.3645283 -0.2105841 -0.2016767 0.1903110 0.2072410 0.3206918 0.3280634 0.3540951 0.3876232 0.3932972 0.4096960 0.4124340 0.4517469 0.4624324 0.4784298 0.4919445 0.5024548 0.5704415 0.5726986 0.8141707 0.8877084 0.9209741 0.9287327 1.0046522 1.0073972 1.0691173 1.1326596 1.1700863 1.1787325 1.1817083 1.1900519 1.2076466 1.2139516 1.2250507 1.2441558 1.3071049 1.3889068 1.4378373 1.4528046 1.4789933 1.5081300 1.5959821 1.6423949 1.6731498 1.6963846 1.7804138 1.7842745 1.7912081 1.8113085 1.9048491 1.9202670 1.9542845 1.9744280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10902.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.85714 0.23810 160 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847610 -3.3847432 -3.3802526 -3.3802358 -3.3766779 -3.3757062 -2.0032613 -2.0031827 -2.0031701 -2.0031701 -2.0031538 -2.0030699 -2.0022840 -2.0022565 -2.0021851 -2.0021227 -1.4598811 -0.4000371 -0.3790668 -0.3564097 -0.2894330 -0.1854340 0.2161300 0.2906343 0.3073913 0.3104464 0.3575071 0.3595595 0.3737777 0.4546059 0.4611402 0.4897297 0.4978210 0.5000028 0.5632963 0.6072120 0.6822334 0.7060539 0.7196868 0.8336334 0.8529041 0.9082661 0.9491604 0.9504273 0.9867571 1.0076681 1.0703429 1.1105761 1.1130411 1.1581669 1.1614261 1.1788133 1.1893826 1.2325829 1.2636291 1.2742749 1.3075665 1.3605374 1.3685883 1.4975445 1.5755261 1.6243362 1.6261556 1.6344679 1.6853810 1.6940015 1.7773909 1.8946936 1.9229939 1.9605817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.90476 0.23810 161 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849946 -3.3847252 -3.3802653 -3.3799997 -3.3767030 -3.3756835 -2.0032373 -2.0031996 -2.0031798 -2.0031547 -2.0031424 -2.0030849 -2.0022600 -2.0022571 -2.0021806 -2.0021253 -1.4602674 -0.4021231 -0.3692431 -0.3590654 -0.2964747 -0.1833106 0.2097745 0.2936644 0.3063981 0.3117974 0.3559233 0.3642504 0.3785335 0.4562440 0.4588905 0.4929595 0.5035817 0.5092571 0.5530573 0.6194039 0.6742514 0.7077567 0.7276857 0.8257994 0.8540618 0.9063932 0.9257669 0.9524048 0.9710858 1.0098329 1.0827331 1.1023123 1.1456729 1.1499600 1.1662972 1.1775231 1.1926061 1.2203847 1.2595149 1.2652203 1.3055547 1.3589008 1.4142265 1.4730562 1.5665924 1.5848678 1.6060722 1.6345319 1.6567330 1.6829814 1.8010654 1.8886954 1.9437024 1.9900850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1183.816 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.28571 0.09524 0.28571 162 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847066 -3.3832981 -3.3817188 -3.3803234 -3.3765065 -3.3758646 -2.0033115 -2.0032601 -2.0031879 -2.0031575 -2.0031401 -2.0030615 -2.0023146 -2.0022798 -2.0021575 -2.0021162 -1.4574035 -0.4109966 -0.3856393 -0.3598037 -0.2527145 -0.1987339 0.2361458 0.2712476 0.3040095 0.3163302 0.3236157 0.3645352 0.3804253 0.4432304 0.4599065 0.4694871 0.4717387 0.4762589 0.5730698 0.5870963 0.6533826 0.6666846 0.7666561 0.8544254 0.8653467 0.8918672 0.9486704 0.9822656 1.0053611 1.0481223 1.0707015 1.0839244 1.1159054 1.1695542 1.1803285 1.1944854 1.2560824 1.2636503 1.2740416 1.2858520 1.3057360 1.3480222 1.4057653 1.4722836 1.5145570 1.6214546 1.6936464 1.7369843 1.7474417 1.8061750 1.8294691 1.8438099 1.8752257 1.9465792 1.9987175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 772.006 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.14286 0.28571 163 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847934 -3.3825311 -3.3824990 -3.3802528 -3.3764255 -3.3759398 -2.0033200 -2.0032886 -2.0031873 -2.0031551 -2.0030879 -2.0030158 -2.0023088 -2.0022858 -2.0021590 -2.0021158 -1.4562563 -0.4173905 -0.3797019 -0.3652456 -0.2400988 -0.2026064 0.2251533 0.2639949 0.3010405 0.3224543 0.3316604 0.3611049 0.3882424 0.4332435 0.4510231 0.4625285 0.4660773 0.4714259 0.5678089 0.5842271 0.6336697 0.6542219 0.7730290 0.8559092 0.8728802 0.9021414 0.9390683 0.9797329 0.9945256 1.0529728 1.0893203 1.1188613 1.1514414 1.1777009 1.2012101 1.2129127 1.2392079 1.2782549 1.2873176 1.2944263 1.3269268 1.3670868 1.4327600 1.4392385 1.4632451 1.6270021 1.7052206 1.7211959 1.7794622 1.8267556 1.8377671 1.8734302 1.8860232 1.9316116 1.9933217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.19048 0.28571 164 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848818 -3.3833637 -3.3816842 -3.3801814 -3.3763424 -3.3760175 -2.0033301 -2.0033214 -2.0031985 -2.0031715 -2.0030358 -2.0030014 -2.0023185 -2.0022831 -2.0021739 -2.0021022 -1.4550971 -0.4208792 -0.3744098 -0.3718014 -0.2289730 -0.2053249 0.2141441 0.2450074 0.3119666 0.3292274 0.3403654 0.3579599 0.3941785 0.4219398 0.4405974 0.4580384 0.4584729 0.4708195 0.5579251 0.5772414 0.6222565 0.6323580 0.7794155 0.8539006 0.8686280 0.9026253 0.9469980 0.9811240 1.0125168 1.0785144 1.1095516 1.1661655 1.1794982 1.1817221 1.2063805 1.2121302 1.2288410 1.2808061 1.2879564 1.3124613 1.3459487 1.3865643 1.4318852 1.4414543 1.4661091 1.6352691 1.6719902 1.7192379 1.7932071 1.8182838 1.8300459 1.8582773 1.9095532 1.9554073 1.9865644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.23810 0.28571 165 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849639 -3.3841438 -3.3809247 -3.3801146 -3.3762656 -3.3760890 -2.0033535 -2.0033301 -2.0031883 -2.0031674 -2.0029850 -2.0029674 -2.0022996 -2.0022880 -2.0021575 -2.0020823 -1.4540282 -0.4213860 -0.3791018 -0.3702722 -0.2197327 -0.2070868 0.2075032 0.2266433 0.3216359 0.3324612 0.3457095 0.3615640 0.3964560 0.4125688 0.4305978 0.4501988 0.4589959 0.4717073 0.5424025 0.5650663 0.6068372 0.6139790 0.7945417 0.8461246 0.8659509 0.9016568 0.9591747 1.0013592 1.0547912 1.1041448 1.1329974 1.1661873 1.1738006 1.2017009 1.2065595 1.2200755 1.2255449 1.2810357 1.2906980 1.3182984 1.3426366 1.3881697 1.4694566 1.4843356 1.4954805 1.6222520 1.6617776 1.7225981 1.7537256 1.7770677 1.8325494 1.8560109 1.9210901 1.9589564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1991.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.28571 0.28571 166 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850339 -3.3847998 -3.3802899 -3.3800580 -3.3762003 -3.3761498 -2.0033957 -2.0033459 -2.0031864 -2.0031623 -2.0029563 -2.0029320 -2.0023507 -2.0023212 -2.0021623 -2.0020785 -1.4531405 -0.4191877 -0.3865910 -0.3676687 -0.2123401 -0.2085156 0.2058154 0.2122322 0.3257451 0.3310063 0.3484586 0.3711309 0.3955369 0.4070850 0.4227313 0.4446650 0.4636542 0.4725436 0.5253202 0.5455857 0.5902435 0.6000862 0.8114920 0.8511236 0.8628684 0.9273940 0.9571380 1.0237512 1.0981071 1.1237435 1.1316478 1.1461725 1.1669478 1.2064313 1.2081804 1.2178674 1.2417247 1.2848951 1.2978441 1.3156585 1.3336146 1.4227646 1.4860680 1.5183950 1.5603987 1.6006431 1.6882823 1.6944124 1.7074371 1.7676814 1.8232767 1.8721158 1.8928337 1.9744709 1.9896365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.33333 0.28571 167 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852723 -3.3850839 -3.3800175 -3.3798328 -3.3761930 -3.3761529 -2.0033840 -2.0033534 -2.0031793 -2.0031632 -2.0029423 -2.0029262 -2.0023619 -2.0023411 -2.0021655 -2.0020735 -1.4525067 -0.4148303 -0.3940862 -0.3662821 -0.2098979 -0.2068971 0.2017777 0.2083489 0.3230059 0.3312733 0.3495626 0.3786750 0.3941523 0.4065673 0.4171924 0.4437200 0.4679733 0.4735493 0.5097515 0.5255648 0.5807602 0.5853701 0.8201330 0.8661217 0.8804464 0.9438209 0.9714884 1.0113376 1.0988319 1.1343090 1.1415199 1.1471452 1.1784404 1.2011807 1.2068492 1.2154991 1.2378229 1.2650382 1.2971210 1.3480594 1.3632240 1.4490051 1.4834826 1.5219511 1.5818919 1.6351655 1.6668631 1.6913452 1.7271511 1.7762760 1.8166677 1.8564460 1.8887954 1.9402335 1.9748844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.38095 0.28571 168 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855203 -3.3851100 -3.3799968 -3.3795937 -3.3762151 -3.3761278 -2.0033937 -2.0033349 -2.0031646 -2.0031625 -2.0029420 -2.0029252 -2.0023898 -2.0023584 -2.0021565 -2.0020706 -1.4521770 -0.4091937 -0.4011344 -0.3657255 -0.2108206 -0.2039478 0.1970122 0.2104670 0.3211048 0.3301643 0.3499596 0.3812637 0.3934886 0.4097322 0.4132035 0.4490457 0.4633995 0.4772790 0.5007742 0.5128711 0.5716454 0.5805576 0.8207589 0.8892413 0.9021529 0.9361421 0.9889891 0.9942002 1.0808372 1.1363067 1.1497116 1.1716594 1.1835960 1.1945922 1.2049491 1.2119498 1.2316589 1.2447196 1.3034962 1.3781464 1.4079583 1.4483355 1.4657942 1.5069080 1.5737318 1.6528471 1.6774184 1.7151480 1.7702942 1.7834677 1.8088817 1.8353222 1.8803653 1.9145461 1.9448234 1.9807949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80952 0.28571 169 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845836 -3.3845533 -3.3804503 -3.3804200 -3.3766370 -3.3757448 -2.0032873 -2.0032152 -2.0031925 -2.0031748 -2.0031546 -2.0030761 -2.0023178 -2.0022736 -2.0021881 -2.0021364 -1.4592498 -0.3982137 -0.3891582 -0.3554921 -0.2774694 -0.1900013 0.2270616 0.2817640 0.3102374 0.3107419 0.3436175 0.3650603 0.3700697 0.4520211 0.4645164 0.4843345 0.4887141 0.4912804 0.5752161 0.5931262 0.6778336 0.6956498 0.7285414 0.8259296 0.8671255 0.9114283 0.9428023 0.9792963 0.9893986 1.0228639 1.0683397 1.0922670 1.1089467 1.1526657 1.1671097 1.1737272 1.2015313 1.2475293 1.2712407 1.2790721 1.3057904 1.3516076 1.3610773 1.5006302 1.5830415 1.6279162 1.6542799 1.6639619 1.6990904 1.7271193 1.7806057 1.8805316 1.9020183 1.9239124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.85714 0.28571 170 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849255 -3.3845294 -3.3804658 -3.3800742 -3.3766724 -3.3757115 -2.0032541 -2.0032030 -2.0031772 -2.0031627 -2.0031474 -2.0030876 -2.0022796 -2.0022652 -2.0021867 -2.0021339 -1.4597737 -0.4005842 -0.3787522 -0.3583603 -0.2857721 -0.1870192 0.2189758 0.2874266 0.3075748 0.3119390 0.3528457 0.3600736 0.3758783 0.4545966 0.4621087 0.4891394 0.4952293 0.5008204 0.5622929 0.6096219 0.6693866 0.6993514 0.7284629 0.8318645 0.8549009 0.9173016 0.9462849 0.9545452 0.9742435 1.0208593 1.0691910 1.0997509 1.1349063 1.1492335 1.1650600 1.1721573 1.1951056 1.2338656 1.2673337 1.2750338 1.3088811 1.3473185 1.3969850 1.4788627 1.5742120 1.6006285 1.6279157 1.6707660 1.6860088 1.7065216 1.7790056 1.8660445 1.9239752 1.9551116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1127.998 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.09524 0.90476 0.28571 171 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850474 -3.3845156 -3.3804766 -3.3799514 -3.3766851 -3.3756994 -2.0032441 -2.0032060 -2.0032043 -2.0031427 -2.0031391 -2.0030674 -2.0022900 -2.0022651 -2.0021751 -2.0021473 -1.4599543 -0.4015916 -0.3717861 -0.3623834 -0.2887764 -0.1859451 0.2160053 0.2889858 0.3066441 0.3130728 0.3550733 0.3579843 0.3794067 0.4563322 0.4603759 0.4908372 0.4976156 0.5059002 0.5551101 0.6209249 0.6576704 0.7002675 0.7335666 0.8270745 0.8612201 0.9260804 0.9318386 0.9486511 0.9630688 1.0262335 1.0838420 1.0848969 1.1438879 1.1592785 1.1620856 1.1791018 1.1844127 1.2267040 1.2684078 1.2707982 1.3083347 1.3438695 1.4378252 1.4576328 1.5561709 1.6011797 1.6019512 1.6674535 1.6842401 1.7016254 1.7912600 1.8602433 1.9238341 1.9903631 1.9931783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2171.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.09524 0.33333 172 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844900 -3.3829308 -3.3820938 -3.3805459 -3.3764416 -3.3759261 -2.0033276 -2.0032809 -2.0031945 -2.0031537 -2.0031168 -2.0030370 -2.0023141 -2.0022879 -2.0021637 -2.0021112 -1.4567211 -0.4195476 -0.3817603 -0.3584523 -0.2430764 -0.2030678 0.2315900 0.2644490 0.3062226 0.3184167 0.3281869 0.3578807 0.3885834 0.4372588 0.4560955 0.4622432 0.4678576 0.4706229 0.5690842 0.5963108 0.6428565 0.6609899 0.7637014 0.8488129 0.8839587 0.8929783 0.9306590 0.9802846 1.0135506 1.0464153 1.0794322 1.0964858 1.1459787 1.1631918 1.1958576 1.2056521 1.2399003 1.2693197 1.2876011 1.2908202 1.3218357 1.3503908 1.4376766 1.4629076 1.4776157 1.6085203 1.6879435 1.7297061 1.7481794 1.8193446 1.8420015 1.8726386 1.9101328 1.9356259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.14286 0.33333 173 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845780 -3.3829242 -3.3821138 -3.3804729 -3.3763594 -3.3760035 -2.0033322 -2.0033121 -2.0031961 -2.0031533 -2.0030525 -2.0030046 -2.0023101 -2.0022903 -2.0021637 -2.0021099 -1.4556854 -0.4240472 -0.3764145 -0.3638368 -0.2326718 -0.2059579 0.2205920 0.2524549 0.3115938 0.3244671 0.3358817 0.3549942 0.3957647 0.4261044 0.4473559 0.4569485 0.4633799 0.4667124 0.5640790 0.5904053 0.6264153 0.6455102 0.7652925 0.8595169 0.8704960 0.9197366 0.9290445 0.9802642 1.0111681 1.0604870 1.0875164 1.1361522 1.1679149 1.1760927 1.2081605 1.2156125 1.2218057 1.2696808 1.2883323 1.3053471 1.3411263 1.3830266 1.4360544 1.4425914 1.4832939 1.6142426 1.6739879 1.7316230 1.7725727 1.8020280 1.8411036 1.8510894 1.9081971 1.9542097 1.9869504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.19048 0.33333 174 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846633 -3.3837393 -3.3813168 -3.3804021 -3.3762784 -3.3760799 -2.0033459 -2.0033335 -2.0031997 -2.0031679 -2.0030047 -2.0029802 -2.0022992 -2.0022900 -2.0021619 -2.0020944 -1.4546885 -0.4253362 -0.3722085 -0.3705703 -0.2239168 -0.2076654 0.2131168 0.2361990 0.3197073 0.3297315 0.3422591 0.3555778 0.3994755 0.4155592 0.4376748 0.4557885 0.4569864 0.4675858 0.5516919 0.5790622 0.6172659 0.6238108 0.7757077 0.8524544 0.8757203 0.8957233 0.9624431 1.0094155 1.0216342 1.0772573 1.1136201 1.1628501 1.1763163 1.1817520 1.2022267 1.2147057 1.2186599 1.2706265 1.2856179 1.3107594 1.3574907 1.3766746 1.4585454 1.4799752 1.5096919 1.6296032 1.6475346 1.7152793 1.7476209 1.7899262 1.8078184 1.8468127 1.9100633 1.9807340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.23810 0.33333 175 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847391 -3.3844636 -3.3806115 -3.3803387 -3.3762062 -3.3761471 -2.0033588 -2.0033422 -2.0031972 -2.0031647 -2.0029709 -2.0029401 -2.0023092 -2.0022923 -2.0021573 -2.0020761 -1.4538162 -0.4235311 -0.3783052 -0.3693893 -0.2170843 -0.2084463 0.2105036 0.2216947 0.3255917 0.3288997 0.3461347 0.3624023 0.3987879 0.4086172 0.4288816 0.4508628 0.4609172 0.4689803 0.5354599 0.5607005 0.6040017 0.6098131 0.7942151 0.8460491 0.8664476 0.9130933 0.9754946 1.0213397 1.0713695 1.0926478 1.1367085 1.1395316 1.1548247 1.2047558 1.2074382 1.2125572 1.2312205 1.2783170 1.2852966 1.3166824 1.3325525 1.3956103 1.5013717 1.5202832 1.5473728 1.6111694 1.6666316 1.6842972 1.7056066 1.7607102 1.8133634 1.8606552 1.9057260 1.9853063 1.9971711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2086.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.28571 0.33333 176 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850335 -3.3847985 -3.3802889 -3.3800584 -3.3761992 -3.3761498 -2.0033731 -2.0033295 -2.0031796 -2.0031642 -2.0029548 -2.0029255 -2.0023408 -2.0023084 -2.0021645 -2.0020707 -1.4531399 -0.4190679 -0.3865748 -0.3679203 -0.2137967 -0.2071423 0.2102230 0.2125013 0.3246460 0.3293592 0.3474785 0.3697317 0.3963085 0.4062801 0.4221590 0.4481532 0.4655165 0.4713259 0.5206819 0.5409172 0.5908374 0.5974328 0.8139304 0.8531428 0.8647372 0.9442705 0.9738812 1.0167406 1.0940779 1.1093714 1.1257673 1.1434897 1.1661281 1.2060047 1.2083981 1.2155272 1.2369411 1.2837606 1.2928986 1.3108427 1.3337063 1.4292154 1.5056951 1.5273087 1.5693197 1.6216546 1.6687513 1.6796103 1.7167601 1.7593013 1.8114216 1.8775387 1.8863165 1.9482021 1.9772211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 688.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.33333 0.33333 177 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853984 -3.3848376 -3.3802580 -3.3797065 -3.3762327 -3.3761144 -2.0033827 -2.0033543 -2.0031811 -2.0031636 -2.0029592 -2.0029299 -2.0023803 -2.0023143 -2.0021715 -2.0020695 -1.4527127 -0.4127103 -0.3949856 -0.3673173 -0.2139577 -0.2041450 0.2043658 0.2145232 0.3215699 0.3310606 0.3465749 0.3737986 0.3945923 0.4079971 0.4171254 0.4492489 0.4636778 0.4757460 0.5114084 0.5274475 0.5766618 0.5905825 0.8243450 0.8719371 0.8797313 0.9541506 0.9770711 0.9911628 1.0826775 1.1202611 1.1477860 1.1622802 1.1770039 1.1999889 1.2046302 1.2120372 1.2311531 1.2591185 1.2984140 1.3449787 1.3664497 1.4371849 1.4760705 1.5201791 1.5522996 1.6499549 1.6681489 1.7261747 1.7555362 1.7736641 1.8155962 1.8555306 1.8736873 1.9235992 1.9439871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.38095 0.33333 178 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855235 -3.3848508 -3.3802474 -3.3795853 -3.3762455 -3.3761014 -2.0034027 -2.0033459 -2.0031730 -2.0031725 -2.0029664 -2.0029467 -2.0023933 -2.0023263 -2.0021697 -2.0020972 -1.4525666 -0.4073111 -0.4010218 -0.3671703 -0.2143037 -0.2028442 0.2023121 0.2156952 0.3206116 0.3314722 0.3458371 0.3748132 0.3940281 0.4107637 0.4138800 0.4520980 0.4601409 0.4773099 0.5091638 0.5227687 0.5700646 0.5886658 0.8258639 0.8844439 0.8991343 0.9334887 0.9797079 0.9856253 1.0847136 1.1336920 1.1354285 1.1716333 1.1868798 1.1995829 1.2042398 1.2067980 1.2288892 1.2462757 1.3012893 1.3673899 1.3996834 1.4247108 1.4434731 1.5166141 1.5489691 1.6528583 1.6866341 1.7403860 1.7776598 1.8005036 1.8056394 1.8459630 1.8594373 1.9083727 1.9389031 1.9807035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2247.690 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76190 0.33333 179 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843622 -3.3843175 -3.3806937 -3.3806491 -3.3765845 -3.3757936 -2.0033077 -2.0032316 -2.0031949 -2.0031677 -2.0031557 -2.0030859 -2.0023290 -2.0022851 -2.0021876 -2.0021341 -1.4585365 -0.4028020 -0.3919607 -0.3544533 -0.2655413 -0.1948121 0.2371314 0.2717460 0.3116996 0.3139113 0.3303603 0.3647744 0.3722727 0.4487112 0.4665151 0.4776900 0.4818238 0.4820496 0.5808850 0.5878089 0.6701833 0.6858376 0.7427696 0.8210174 0.8754983 0.9069535 0.9376027 0.9605344 1.0252653 1.0433996 1.0598882 1.1053481 1.1161492 1.1390638 1.1546868 1.1863415 1.2273680 1.2588274 1.2760836 1.2778109 1.3005105 1.3389761 1.3788564 1.4952436 1.5886468 1.5958531 1.6734819 1.6734890 1.7131567 1.7628154 1.8194990 1.8594584 1.9111231 1.9151994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1065.722 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.04762 0.80952 0.33333 180 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848033 -3.3842887 -3.3807131 -3.3802045 -3.3766317 -3.3757498 -2.0032842 -2.0032211 -2.0031981 -2.0031770 -2.0031602 -2.0030704 -2.0023107 -2.0022907 -2.0021931 -2.0021404 -1.4591435 -0.3987177 -0.3886197 -0.3573626 -0.2743367 -0.1912108 0.2292773 0.2789816 0.3100064 0.3129427 0.3393939 0.3654785 0.3717124 0.4517998 0.4652307 0.4838913 0.4868861 0.4921257 0.5731383 0.5956130 0.6687524 0.6893848 0.7345977 0.8280652 0.8623127 0.9122961 0.9445997 0.9717596 0.9942339 1.0238190 1.0682725 1.1059510 1.1229966 1.1421125 1.1689418 1.1803031 1.2012136 1.2470210 1.2724457 1.2797577 1.3052087 1.3486339 1.3824181 1.4789892 1.5764781 1.6059552 1.6508441 1.6898227 1.7068354 1.7327568 1.7919375 1.8514461 1.9106068 1.9269493 1.9968345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.85714 0.33333 181 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850462 -3.3842636 -3.3807337 -3.3799600 -3.3766555 -3.3757270 -2.0032549 -2.0032184 -2.0031888 -2.0031722 -2.0031432 -2.0030774 -2.0022924 -2.0022749 -2.0021790 -2.0021345 -1.4594630 -0.4000991 -0.3788880 -0.3631543 -0.2791762 -0.1891670 0.2243639 0.2825248 0.3086527 0.3137950 0.3434474 0.3615596 0.3775756 0.4550900 0.4626771 0.4873352 0.4905910 0.4988152 0.5604215 0.6139852 0.6512613 0.6910836 0.7375282 0.8282791 0.8645180 0.9291867 0.9467688 0.9570955 0.9657799 1.0256061 1.0756642 1.1039034 1.1370066 1.1500089 1.1644979 1.1775101 1.1935669 1.2355989 1.2710236 1.2808277 1.3056530 1.3411237 1.4312352 1.4578051 1.5521578 1.6025567 1.6290832 1.6770002 1.7198327 1.7289343 1.7869829 1.8433211 1.9099988 1.9506850 1.9801230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.09524 0.38095 182 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842290 -3.3825537 -3.3824775 -3.3808112 -3.3763706 -3.3759946 -2.0033203 -2.0032959 -2.0031879 -2.0031565 -2.0030764 -2.0030250 -2.0023165 -2.0022824 -2.0021686 -2.0021051 -1.4561459 -0.4264373 -0.3781483 -0.3573075 -0.2359649 -0.2058645 0.2251228 0.2554155 0.3151095 0.3211758 0.3323562 0.3513452 0.3971683 0.4313294 0.4525574 0.4554265 0.4615307 0.4671600 0.5702761 0.6030716 0.6337563 0.6552562 0.7551578 0.8475135 0.8847999 0.9053237 0.9260865 0.9765073 1.0101242 1.0512613 1.0975275 1.1191215 1.1492419 1.1736122 1.2059243 1.2151692 1.2192342 1.2595076 1.2889511 1.3000387 1.3334422 1.3763399 1.4415157 1.4462674 1.4982908 1.5947847 1.6553702 1.7324819 1.7532077 1.7945792 1.8515013 1.8731974 1.9084388 1.9510163 1.9914705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2418.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.14286 0.38095 183 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843145 -3.3833078 -3.3817364 -3.3807374 -3.3762881 -3.3760717 -2.0033323 -2.0033100 -2.0031848 -2.0031412 -2.0030379 -2.0029963 -2.0023026 -2.0022849 -2.0021554 -2.0021018 -1.4552728 -0.4287059 -0.3739000 -0.3628006 -0.2283577 -0.2073460 0.2175022 0.2431712 0.3204629 0.3274519 0.3381636 0.3504382 0.4027338 0.4198988 0.4446821 0.4532383 0.4594636 0.4634279 0.5629805 0.5945818 0.6216031 0.6367840 0.7592140 0.8641971 0.8702919 0.9061581 0.9374220 0.9968867 1.0198097 1.0735154 1.0975378 1.1537879 1.1540763 1.1813979 1.2029679 1.2111587 1.2192079 1.2558907 1.2874715 1.3060654 1.3442322 1.3924467 1.4386653 1.4774390 1.5250674 1.6143408 1.6387299 1.7166339 1.7507411 1.7733816 1.8047506 1.8524673 1.9068731 1.9871334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2105.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 799.988 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.19048 0.38095 184 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843954 -3.3840851 -3.3809755 -3.3806688 -3.3762115 -3.3761455 -2.0033399 -2.0033334 -2.0032015 -2.0031591 -2.0029925 -2.0029858 -2.0023085 -2.0022781 -2.0021657 -2.0020916 -1.4544741 -0.4276011 -0.3710788 -0.3699266 -0.2224663 -0.2076238 0.2147160 0.2297998 0.3241376 0.3296841 0.3427023 0.3548766 0.4032301 0.4110788 0.4360145 0.4549818 0.4574259 0.4648004 0.5481467 0.5785250 0.6148671 0.6185584 0.7732365 0.8512464 0.8811698 0.8948721 0.9629641 1.0279028 1.0459721 1.0788507 1.1238212 1.1379511 1.1584727 1.1850330 1.2066845 1.2148840 1.2168745 1.2593248 1.2839636 1.3095894 1.3612725 1.3677392 1.4840749 1.5271107 1.5453394 1.6154108 1.6501902 1.6727823 1.7085284 1.7636790 1.7991661 1.8555861 1.9006039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.23810 0.38095 185 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847389 -3.3844633 -3.3806110 -3.3803387 -3.3762066 -3.3761474 -2.0033476 -2.0033428 -2.0031921 -2.0031649 -2.0029716 -2.0029362 -2.0022921 -2.0022802 -2.0021630 -2.0020820 -1.4538156 -0.4234231 -0.3782886 -0.3696367 -0.2190598 -0.2063605 0.2160870 0.2187480 0.3247934 0.3281816 0.3457792 0.3614182 0.3996923 0.4073778 0.4284950 0.4526371 0.4625292 0.4682356 0.5332076 0.5576854 0.6035258 0.6082159 0.7931091 0.8465539 0.8694075 0.9231523 0.9810134 1.0266139 1.0706989 1.0958431 1.1172015 1.1437133 1.1492094 1.2032201 1.2082273 1.2116132 1.2353463 1.2710661 1.2843400 1.3146979 1.3248407 1.4013562 1.5116328 1.5347488 1.5550196 1.6150604 1.6583709 1.6676598 1.7165294 1.7503099 1.8043196 1.8717177 1.8964514 1.9664161 1.9872732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.28571 0.38095 186 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852114 -3.3845124 -3.3805694 -3.3798812 -3.3762505 -3.3761015 -2.0033797 -2.0033461 -2.0031871 -2.0031673 -2.0029668 -2.0029374 -2.0023345 -2.0023037 -2.0021689 -2.0020868 -1.4533483 -0.4168141 -0.3874199 -0.3691422 -0.2184450 -0.2036326 0.2113583 0.2192822 0.3215789 0.3297338 0.3455153 0.3660855 0.3963518 0.4076830 0.4226156 0.4521585 0.4627948 0.4738486 0.5234217 0.5425928 0.5867895 0.6017479 0.8141487 0.8562589 0.8680242 0.9458136 0.9836006 0.9991550 1.0719684 1.1056641 1.1329341 1.1605104 1.1673841 1.2013260 1.2058792 1.2153440 1.2337599 1.2768580 1.2912466 1.3088985 1.3345689 1.4235912 1.4828681 1.5232745 1.5440173 1.6385680 1.6503034 1.7253027 1.7528789 1.7591226 1.8162051 1.8727045 1.8796640 1.9264626 1.9464670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.33333 0.38095 187 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854584 -3.3845390 -3.3805481 -3.3796419 -3.3762735 -3.3760766 -2.0033810 -2.0033525 -2.0031810 -2.0031713 -2.0029847 -2.0029457 -2.0023687 -2.0022967 -2.0021618 -2.0020827 -1.4531061 -0.4091608 -0.3962309 -0.3690614 -0.2188284 -0.2015070 0.2078443 0.2215773 0.3194396 0.3321256 0.3431565 0.3680826 0.3946256 0.4104917 0.4179757 0.4534817 0.4605155 0.4763985 0.5198172 0.5378013 0.5723405 0.5982965 0.8259287 0.8743349 0.8781933 0.9340672 0.9772000 0.9831643 1.0874473 1.1150915 1.1421972 1.1642016 1.1818116 1.1989264 1.2045981 1.2123316 1.2283320 1.2560851 1.2975447 1.3408146 1.3666411 1.4086721 1.4392192 1.5234349 1.5347857 1.6481289 1.6808795 1.7486761 1.7692683 1.7928235 1.8219120 1.8515869 1.8635883 1.9144758 1.9465688 1.9995887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.71429 0.38095 188 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840978 -3.3840388 -3.3809775 -3.3809200 -3.3765237 -3.3758505 -2.0033148 -2.0032563 -2.0031914 -2.0031633 -2.0031579 -2.0030676 -2.0023385 -2.0022832 -2.0022034 -2.0021244 -1.4578040 -0.4123748 -0.3884610 -0.3533843 -0.2545732 -0.1992363 0.2420058 0.2627973 0.3134512 0.3157444 0.3240075 0.3591003 0.3800520 0.4452442 0.4650716 0.4701150 0.4723665 0.4779661 0.5741450 0.5999678 0.6599102 0.6782267 0.7519954 0.8233496 0.8711864 0.9136139 0.9310474 0.9389492 1.0211194 1.0646845 1.0943555 1.1212240 1.1218718 1.1314068 1.1507577 1.1982903 1.2536857 1.2590966 1.2766317 1.2836073 1.2997352 1.3306342 1.4082679 1.4838552 1.5426767 1.5865865 1.6676956 1.6785645 1.7381368 1.8007469 1.8370576 1.8635956 1.9304549 1.9485709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.76190 0.38095 189 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846298 -3.3840088 -3.3810000 -3.3803852 -3.3765797 -3.3757975 -2.0033018 -2.0032313 -2.0032027 -2.0031715 -2.0031524 -2.0030727 -2.0023341 -2.0022826 -2.0021922 -2.0021377 -1.4584314 -0.4024314 -0.3921064 -0.3562195 -0.2631056 -0.1954192 0.2382208 0.2697720 0.3119024 0.3155719 0.3271078 0.3662154 0.3722988 0.4480558 0.4662739 0.4774060 0.4801699 0.4841493 0.5832234 0.5852013 0.6642236 0.6805434 0.7448880 0.8259263 0.8667957 0.8985660 0.9442656 0.9592955 1.0288341 1.0372509 1.0742167 1.1088470 1.1187130 1.1465143 1.1726008 1.1851715 1.2249075 1.2574026 1.2718490 1.2815953 1.2997513 1.3493545 1.3860275 1.4727992 1.5599971 1.5944255 1.6682527 1.6908585 1.7204149 1.7690380 1.8301934 1.8500101 1.8911264 1.9430720 1.9936870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2080.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.80952 0.38095 190 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849874 -3.3839718 -3.3810310 -3.3800263 -3.3766157 -3.3757637 -2.0032769 -2.0032283 -2.0031989 -2.0031628 -2.0031554 -2.0030754 -2.0023207 -2.0022652 -2.0021973 -2.0021214 -1.4588358 -0.3982071 -0.3878244 -0.3623746 -0.2689227 -0.1926251 0.2331088 0.2754774 0.3112725 0.3146840 0.3308360 0.3665728 0.3735346 0.4519500 0.4644503 0.4824973 0.4836219 0.4912570 0.5681865 0.6001287 0.6535777 0.6794951 0.7437109 0.8306912 0.8602154 0.9124482 0.9540158 0.9714745 0.9963090 1.0196606 1.0797005 1.1153229 1.1270093 1.1467477 1.1693347 1.1902380 1.2028716 1.2458542 1.2714714 1.2863091 1.2995821 1.3495270 1.4163374 1.4527717 1.5455271 1.6028777 1.6580476 1.6808134 1.7480303 1.7551575 1.7959986 1.8366971 1.9045633 1.9321116 1.9627834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2377.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.85714 0.38095 191 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851096 -3.3839582 -3.3810426 -3.3799038 -3.3766276 -3.3757521 -2.0032799 -2.0032328 -2.0031798 -2.0031766 -2.0031295 -2.0030778 -2.0023216 -2.0022826 -2.0021810 -2.0021426 -1.4589755 -0.3986364 -0.3812424 -0.3677124 -0.2709644 -0.1916045 0.2311321 0.2773023 0.3111763 0.3142523 0.3325838 0.3643217 0.3766181 0.4548654 0.4624597 0.4843072 0.4852611 0.4936067 0.5609958 0.6147503 0.6374321 0.6814579 0.7448583 0.8235628 0.8719418 0.9312150 0.9425042 0.9677101 0.9779569 1.0288012 1.0797336 1.1113922 1.1259246 1.1618057 1.1744297 1.1869888 1.1883635 1.2406762 1.2710201 1.2898169 1.2982031 1.3439716 1.4340301 1.4630453 1.5232964 1.6091552 1.6461046 1.6704809 1.7486703 1.7662085 1.7805205 1.8549950 1.8895794 1.9420188 1.9467779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.09524 0.42857 192 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839280 -3.3828613 -3.3821755 -3.3811146 -3.3762960 -3.3760668 -2.0033289 -2.0033032 -2.0031924 -2.0031564 -2.0030538 -2.0030268 -2.0023131 -2.0022747 -2.0021676 -2.0020974 -1.4557302 -0.4312527 -0.3753273 -0.3564801 -0.2322334 -0.2065389 0.2193067 0.2482739 0.3233989 0.3258338 0.3347132 0.3457208 0.4056744 0.4256422 0.4495840 0.4506690 0.4550806 0.4642789 0.5752890 0.6043885 0.6300560 0.6485705 0.7472823 0.8509437 0.8854790 0.8879037 0.9458856 0.9757784 1.0086172 1.0627577 1.1179830 1.1392629 1.1431306 1.1823203 1.1956493 1.2157603 1.2206179 1.2439057 1.2895059 1.3029543 1.3306868 1.3991135 1.4227331 1.4770072 1.5361969 1.5958620 1.6255992 1.7099611 1.7328314 1.7713332 1.8235721 1.8701086 1.9171048 1.9661822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2226.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 396.477 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.14286 0.42857 193 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840107 -3.3836728 -3.3813763 -3.3810405 -3.3762156 -3.3761429 -2.0033346 -2.0033127 -2.0031907 -2.0031329 -2.0030115 -2.0030056 -2.0022912 -2.0022857 -2.0021516 -2.0020835 -1.4550564 -0.4310809 -0.3725737 -0.3622524 -0.2272813 -0.2068172 0.2165206 0.2373773 0.3250395 0.3307770 0.3383355 0.3481307 0.4083564 0.4148281 0.4431629 0.4526343 0.4550650 0.4622955 0.5635410 0.5954945 0.6213019 0.6294490 0.7556501 0.8659451 0.8755759 0.8936520 0.9378881 1.0047301 1.0361429 1.0870615 1.1111226 1.1388022 1.1688154 1.1693950 1.1972287 1.2099036 1.2191263 1.2429068 1.2861463 1.3054301 1.3434790 1.3881400 1.4529011 1.5266167 1.5517555 1.6063218 1.6415692 1.6609165 1.7117832 1.7687774 1.7915023 1.8629725 1.8989172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2236.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.19048 0.42857 194 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843952 -3.3840847 -3.3809756 -3.3806689 -3.3762114 -3.3761451 -2.0033345 -2.0033156 -2.0031900 -2.0031546 -2.0029892 -2.0029837 -2.0023044 -2.0022872 -2.0021619 -2.0020860 -1.4544737 -0.4275175 -0.3712835 -0.3699141 -0.2239768 -0.2058981 0.2180835 0.2271260 0.3239965 0.3297793 0.3428477 0.3538937 0.4039579 0.4100542 0.4357379 0.4549218 0.4590901 0.4646874 0.5479643 0.5765770 0.6143636 0.6178215 0.7711326 0.8503217 0.8828496 0.9016154 0.9587539 1.0328061 1.0453734 1.0913162 1.1284715 1.1300396 1.1461466 1.1914091 1.2066983 1.2145059 1.2183202 1.2517268 1.2830068 1.3090375 1.3528747 1.3730364 1.4964262 1.5297295 1.5474401 1.6119374 1.6452636 1.6652595 1.7158632 1.7566328 1.7934860 1.8679903 1.8953769 1.9942258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.23810 0.42857 195 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849652 -3.3841437 -3.3809251 -3.3801144 -3.3762654 -3.3760905 -2.0033716 -2.0033473 -2.0032032 -2.0031749 -2.0029937 -2.0029514 -2.0023096 -2.0022873 -2.0021723 -2.0020857 -1.4540267 -0.4210668 -0.3790574 -0.3710149 -0.2229813 -0.2034813 0.2170533 0.2245973 0.3206941 0.3288178 0.3449511 0.3588620 0.3982743 0.4096696 0.4293727 0.4553308 0.4614674 0.4711467 0.5367464 0.5580365 0.6011537 0.6120293 0.7909198 0.8483731 0.8736422 0.9266881 0.9769434 1.0143567 1.0476837 1.1086726 1.1209063 1.1404490 1.1674836 1.1999130 1.2075013 1.2099519 1.2387066 1.2652625 1.2842276 1.3085521 1.3217401 1.4040009 1.4835067 1.5124326 1.5315596 1.6322065 1.6365089 1.7184728 1.7496418 1.7629786 1.8070004 1.8758282 1.8906704 1.9420060 1.9595744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.28571 0.42857 196 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853279 -3.3841809 -3.3808926 -3.3797614 -3.3762996 -3.3760551 -2.0033741 -2.0033530 -2.0031938 -2.0031778 -2.0029961 -2.0029514 -2.0023420 -2.0022919 -2.0021658 -2.0020909 -1.4537464 -0.4127242 -0.3888633 -0.3711967 -0.2234150 -0.2008079 0.2129718 0.2280096 0.3172298 0.3307554 0.3433614 0.3617582 0.3947234 0.4118655 0.4239972 0.4561550 0.4610185 0.4751452 0.5319726 0.5513056 0.5825815 0.6084887 0.8114506 0.8588809 0.8723546 0.9300617 0.9749381 0.9843094 1.0700502 1.1182903 1.1364021 1.1565858 1.1742639 1.1931940 1.2078275 1.2186489 1.2324642 1.2699194 1.2885918 1.3102673 1.3350468 1.4021507 1.4410254 1.5006047 1.5351589 1.6465106 1.6596357 1.7435621 1.7703639 1.7888771 1.8359036 1.8532472 1.8790085 1.9211933 1.9389271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.33333 0.42857 197 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854522 -3.3841943 -3.3808812 -3.3796406 -3.3763114 -3.3760418 -2.0033768 -2.0033595 -2.0031782 -2.0031704 -2.0030071 -2.0029449 -2.0023550 -2.0023060 -2.0021598 -2.0021084 -1.4536510 -0.4065152 -0.3955328 -0.3713181 -0.2237591 -0.1996802 0.2115899 0.2294062 0.3158526 0.3332688 0.3408931 0.3626722 0.3934975 0.4143948 0.4206602 0.4566412 0.4603991 0.4758785 0.5305187 0.5552911 0.5698959 0.6071288 0.8210064 0.8676518 0.8756657 0.9197495 0.9632829 0.9797792 1.1028825 1.1233147 1.1237072 1.1585972 1.1860020 1.1923787 1.1956034 1.2252774 1.2283195 1.2582133 1.2940197 1.3311735 1.3548283 1.3820594 1.4115648 1.5075324 1.5323664 1.6524194 1.6934753 1.7315194 1.7681530 1.8049672 1.8212236 1.8498993 1.8919259 1.9159031 1.9863785 1.9898113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2171.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 1315.801 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.66667 0.42857 198 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837977 -3.3837264 -3.3812958 -3.3812252 -3.3764553 -3.3759156 -2.0033287 -2.0032757 -2.0031918 -2.0031608 -2.0031276 -2.0030363 -2.0023201 -2.0022553 -2.0022025 -2.0021075 -1.4571174 -0.4211628 -0.3842191 -0.3523802 -0.2456748 -0.2024775 0.2371579 0.2575747 0.3160540 0.3167916 0.3265698 0.3528067 0.3888063 0.4421409 0.4609463 0.4622667 0.4622677 0.4751373 0.5745771 0.6099586 0.6478499 0.6744359 0.7503752 0.8234714 0.8773591 0.9082008 0.9285456 0.9348919 1.0036370 1.0936867 1.1061732 1.1117910 1.1394482 1.1538031 1.1634276 1.2084462 1.2410700 1.2566969 1.2890996 1.2899047 1.3251563 1.3256981 1.4381669 1.4759205 1.4895668 1.5729110 1.6494669 1.6816750 1.7617666 1.8200428 1.8448273 1.8914570 1.9459663 1.9791413 1.9900062 1.9991106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 873.870 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04762 0.71429 0.42857 199 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844092 -3.3836954 -3.3813199 -3.3806130 -3.3765196 -3.3758549 -2.0033186 -2.0032570 -2.0032090 -2.0031548 -2.0031497 -2.0030671 -2.0023311 -2.0022763 -2.0022069 -2.0021306 -1.4577002 -0.4117514 -0.3887090 -0.3550444 -0.2530316 -0.1990494 0.2418126 0.2611869 0.3138261 0.3157560 0.3236324 0.3600837 0.3799832 0.4439401 0.4635410 0.4699918 0.4732239 0.4793571 0.5776147 0.5956479 0.6543620 0.6751692 0.7507420 0.8290467 0.8661481 0.8933558 0.9346598 0.9494498 1.0264307 1.0708599 1.0927079 1.1050216 1.1291980 1.1578702 1.1725716 1.1965718 1.2532425 1.2564871 1.2718282 1.2850778 1.2988643 1.3434924 1.4102391 1.4630994 1.5172264 1.5823396 1.6733412 1.6811325 1.7374267 1.8112633 1.8382505 1.8724803 1.9104155 1.9646628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2366.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 701.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.76190 0.42857 200 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848728 -3.3836474 -3.3813621 -3.3801483 -3.3765662 -3.3758096 -2.0032961 -2.0032416 -2.0032070 -2.0031537 -2.0031504 -2.0030627 -2.0023268 -2.0022682 -2.0021960 -2.0021230 -1.4581273 -0.4013346 -0.3914093 -0.3611128 -0.2589743 -0.1959090 0.2393672 0.2688237 0.3125699 0.3146947 0.3229726 0.3678947 0.3729043 0.4470811 0.4635155 0.4764830 0.4784916 0.4849208 0.5769473 0.5880277 0.6543484 0.6680985 0.7510410 0.8375309 0.8516051 0.8945494 0.9597965 0.9712649 1.0149233 1.0425449 1.0922444 1.0962164 1.1250916 1.1676677 1.1822590 1.1935301 1.2247169 1.2553143 1.2674632 1.2864381 1.2970994 1.3630421 1.4076550 1.4407788 1.5235931 1.5968396 1.6740739 1.7006233 1.7384917 1.7903752 1.8185463 1.8541940 1.8806087 1.9496079 1.9677905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2346.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.80952 0.42857 201 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851164 -3.3836221 -3.3813840 -3.3799056 -3.3765896 -3.3757865 -2.0032814 -2.0032351 -2.0031909 -2.0031665 -2.0031367 -2.0030633 -2.0023158 -2.0022768 -2.0021778 -2.0021290 -1.4583531 -0.3968083 -0.3872461 -0.3689710 -0.2622420 -0.1940530 0.2370631 0.2733223 0.3111828 0.3145013 0.3241208 0.3682939 0.3733841 0.4518574 0.4610691 0.4801085 0.4801697 0.4881937 0.5646113 0.6036436 0.6368403 0.6695514 0.7531445 0.8190062 0.8703524 0.9164811 0.9555046 0.9759763 1.0062366 1.0331490 1.0839787 1.0950782 1.1455777 1.1598598 1.1851320 1.1958492 1.2020251 1.2486370 1.2685276 1.2903684 1.2969747 1.3534549 1.4188921 1.4615128 1.5091027 1.6105433 1.6673702 1.6770324 1.7639977 1.7766349 1.7987351 1.8614428 1.8913326 1.9298273 1.9330438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.09524 0.47619 202 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835951 -3.3832366 -3.3818036 -3.3814472 -3.3762192 -3.3761420 -2.0033259 -2.0032964 -2.0031967 -2.0031614 -2.0030311 -2.0030248 -2.0022933 -2.0022899 -2.0021604 -2.0020800 -1.4555123 -0.4337265 -0.3737708 -0.3560468 -0.2310889 -0.2060961 0.2158784 0.2445582 0.3272741 0.3317880 0.3343253 0.3422634 0.4133803 0.4199810 0.4471212 0.4490886 0.4507274 0.4624904 0.5809833 0.6010400 0.6317960 0.6424234 0.7431854 0.8585769 0.8716939 0.8866385 0.9513333 0.9757103 1.0167467 1.0812093 1.1098841 1.1449065 1.1621519 1.1776940 1.1881146 1.2199030 1.2200837 1.2293704 1.2893619 1.3034349 1.3255506 1.4053383 1.4163728 1.5281160 1.5546701 1.5969606 1.6341989 1.6485874 1.7120147 1.7514695 1.8113003 1.8822866 1.9107120 1.9862404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2226.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 704.329 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.14286 0.47619 203 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840107 -3.3836729 -3.3813761 -3.3810407 -3.3762155 -3.3761430 -2.0033342 -2.0033115 -2.0031940 -2.0031322 -2.0030130 -2.0030034 -2.0022908 -2.0022857 -2.0021521 -2.0020840 -1.4550562 -0.4310340 -0.3726933 -0.3622477 -0.2280889 -0.2058302 0.2175606 0.2360788 0.3250686 0.3312920 0.3387652 0.3472719 0.4086613 0.4143671 0.4429690 0.4525056 0.4554211 0.4627250 0.5646941 0.5939135 0.6211566 0.6292735 0.7541939 0.8645639 0.8788106 0.8922873 0.9369343 1.0050962 1.0361783 1.0876078 1.1175194 1.1450842 1.1584701 1.1809477 1.1925337 1.2084378 1.2186805 1.2389345 1.2851878 1.3051906 1.3439674 1.3853296 1.4589369 1.5263555 1.5496174 1.6045308 1.6386618 1.6572113 1.7145820 1.7699438 1.7871390 1.8721059 1.8965623 1.9973283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2236.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.19048 0.47619 204 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846626 -3.3837386 -3.3813172 -3.3804012 -3.3762771 -3.3760797 -2.0033286 -2.0033202 -2.0031928 -2.0031467 -2.0030045 -2.0029800 -2.0022989 -2.0022806 -2.0021484 -2.0020766 -1.4546873 -0.4250905 -0.3728242 -0.3705345 -0.2270040 -0.2039525 0.2197744 0.2316099 0.3203334 0.3285164 0.3431673 0.3526600 0.4004129 0.4137488 0.4368589 0.4557232 0.4612799 0.4674651 0.5512973 0.5748414 0.6140142 0.6222800 0.7695813 0.8503862 0.8812081 0.9118257 0.9538043 1.0174978 1.0292094 1.0910509 1.1191266 1.1472721 1.1639617 1.1962568 1.2007340 1.2094257 1.2234712 1.2533027 1.2826419 1.3083304 1.3425159 1.3821677 1.4783047 1.4965969 1.5115997 1.6191041 1.6364135 1.7194425 1.7464116 1.7767002 1.7914315 1.8723295 1.8985675 1.9723384 1.9788214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2336.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.23810 0.47619 205 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851342 -3.3837866 -3.3812742 -3.3799430 -3.3763227 -3.3760348 -2.0033677 -2.0033222 -2.0031991 -2.0031712 -2.0030275 -2.0029804 -2.0023241 -2.0023130 -2.0021780 -2.0020930 -1.4544297 -0.4166707 -0.3804659 -0.3733399 -0.2276515 -0.2009899 0.2174252 0.2346959 0.3147383 0.3287293 0.3437471 0.3567300 0.3946100 0.4151817 0.4313652 0.4586001 0.4618079 0.4733423 0.5449469 0.5617562 0.6006781 0.6177325 0.7885315 0.8504342 0.8758236 0.9235029 0.9619600 0.9948472 1.0366578 1.1135010 1.1362235 1.1453638 1.1774941 1.1872516 1.2064968 1.2127371 1.2427556 1.2650631 1.2847198 1.3007875 1.3211445 1.3970853 1.4392208 1.4812001 1.5117903 1.6268741 1.6686044 1.7261627 1.7848784 1.7933881 1.8330916 1.8601084 1.8943070 1.9219979 1.9466956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.28571 0.47619 206 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853798 -3.3838109 -3.3812517 -3.3797020 -3.3763462 -3.3760100 -2.0033456 -2.0033249 -2.0031825 -2.0031713 -2.0030304 -2.0029517 -2.0023354 -2.0022958 -2.0021692 -2.0020954 -1.4542976 -0.4076827 -0.3901030 -0.3738294 -0.2285125 -0.1988394 0.2154072 0.2377931 0.3111131 0.3321020 0.3407447 0.3589368 0.3915692 0.4187360 0.4263259 0.4599333 0.4616082 0.4750654 0.5423227 0.5650672 0.5817281 0.6160322 0.8065438 0.8523553 0.8774583 0.9191051 0.9564887 0.9681705 1.0810170 1.1222695 1.1442541 1.1526454 1.1743852 1.1801425 1.2041377 1.2259104 1.2334164 1.2652156 1.2856213 1.3156735 1.3321816 1.3709569 1.4052137 1.4895515 1.5166350 1.6623787 1.6767024 1.7335629 1.7636707 1.7974198 1.8350146 1.8614119 1.9096356 1.9237158 1.9659323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1168.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.61905 0.47619 207 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834691 -3.3833868 -3.3816412 -3.3815591 -3.3763819 -3.3759866 -2.0033356 -2.0032946 -2.0032016 -2.0031621 -2.0030995 -2.0030252 -2.0022932 -2.0022721 -2.0021881 -2.0021021 -1.4565387 -0.4282768 -0.3801367 -0.3515325 -0.2397661 -0.2039500 0.2272749 0.2541763 0.3194885 0.3224699 0.3304421 0.3462970 0.3983247 0.4397443 0.4518083 0.4539633 0.4574814 0.4713515 0.5818094 0.6162208 0.6341444 0.6750876 0.7425497 0.8175878 0.8855746 0.8969123 0.9354803 0.9485153 0.9898920 1.0931780 1.0990426 1.1237393 1.1726227 1.1732113 1.1780744 1.2159613 1.2218038 1.2470310 1.2930435 1.2939394 1.3232412 1.3705553 1.4322163 1.4475309 1.5147666 1.5535410 1.6283352 1.6882767 1.7647423 1.7919890 1.8868172 1.8911326 1.9210042 1.9697331 1.9928956 1.9959447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10902.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 765.106 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.66667 0.47619 208 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841451 -3.3833542 -3.3816674 -3.3808821 -3.3764519 -3.3759186 -2.0033334 -2.0032724 -2.0032088 -2.0031513 -2.0031200 -2.0030387 -2.0023074 -2.0022690 -2.0021909 -2.0021237 -1.4570149 -0.4204915 -0.3843895 -0.3539444 -0.2451056 -0.2014658 0.2369050 0.2549977 0.3164276 0.3171262 0.3273539 0.3534518 0.3885877 0.4399773 0.4587008 0.4621037 0.4650514 0.4762521 0.5785786 0.6043351 0.6424292 0.6724941 0.7472263 0.8280378 0.8770266 0.8954676 0.9145116 0.9547519 1.0129078 1.0805625 1.1064576 1.1297266 1.1455421 1.1561046 1.1896895 1.2071961 1.2395980 1.2537570 1.2873869 1.2907375 1.3195532 1.3415583 1.4336644 1.4653028 1.4681279 1.5667464 1.6494728 1.6857148 1.7604441 1.8189649 1.8575622 1.8964311 1.9421674 1.9607369 1.9881801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10902.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2044.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.71429 0.47619 209 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847068 -3.3832979 -3.3817182 -3.3803221 -3.3765073 -3.3758650 -2.0033132 -2.0032543 -2.0032047 -2.0031474 -2.0031253 -2.0030471 -2.0023107 -2.0022689 -2.0021942 -2.0021241 -1.4573998 -0.4102935 -0.3880965 -0.3597234 -0.2502254 -0.1985493 0.2401705 0.2618308 0.3103639 0.3152715 0.3255160 0.3613975 0.3802190 0.4413478 0.4595669 0.4696244 0.4741111 0.4803830 0.5808200 0.5856409 0.6466208 0.6633206 0.7524802 0.8434765 0.8542931 0.8831125 0.9469022 0.9716674 1.0264793 1.0673167 1.0886531 1.1031596 1.1384835 1.1807730 1.1931139 1.1993511 1.2530268 1.2564276 1.2634461 1.2855690 1.3003441 1.3705026 1.4154600 1.4296111 1.4907226 1.5840392 1.6856275 1.6983016 1.7344609 1.8179918 1.8518723 1.8781047 1.8813177 1.9510337 1.9882421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.76190 0.47619 210 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850653 -3.3832615 -3.3817518 -3.3799657 -3.3765433 -3.3758305 -2.0033037 -2.0032470 -2.0032087 -2.0031672 -2.0031416 -2.0030522 -2.0022958 -2.0022701 -2.0021982 -2.0021190 -1.4576501 -0.3997277 -0.3899078 -0.3681387 -0.2538821 -0.1962247 0.2392934 0.2707998 0.3039237 0.3166456 0.3239408 0.3673016 0.3746470 0.4455411 0.4579381 0.4748744 0.4767103 0.4840913 0.5699180 0.5902278 0.6388054 0.6575605 0.7592916 0.8179266 0.8701163 0.8992748 0.9747714 0.9854509 1.0049087 1.0584612 1.0749378 1.1073765 1.1433552 1.1686925 1.2003876 1.2030100 1.2234854 1.2569782 1.2629529 1.2856043 1.3003511 1.3699384 1.4026981 1.4461002 1.4993839 1.6036087 1.6735713 1.7118309 1.7580104 1.7861098 1.8159187 1.8658762 1.8907808 1.9193214 1.9703992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.80952 0.47619 211 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851901 -3.3832495 -3.3817629 -3.3798433 -3.3765547 -3.3758185 -2.0033073 -2.0032440 -2.0031930 -2.0031689 -2.0031469 -2.0030477 -2.0022984 -2.0022894 -2.0021776 -2.0021253 -1.4577370 -0.3954039 -0.3879220 -0.3743615 -0.2551954 -0.1953440 0.2387810 0.2745808 0.3010456 0.3182862 0.3227771 0.3686902 0.3733936 0.4501135 0.4546857 0.4767673 0.4769954 0.4850438 0.5642057 0.5994151 0.6264051 0.6589078 0.7647787 0.8030118 0.8790603 0.9283759 0.9456469 0.9836613 1.0362092 1.0478807 1.0748810 1.0851655 1.1608938 1.1768950 1.1863655 1.2035690 1.2117957 1.2560811 1.2637870 1.2852067 1.3025841 1.3604978 1.3942909 1.4818015 1.4912449 1.6197528 1.6634041 1.6935094 1.7684272 1.7706633 1.8192560 1.8861282 1.8870864 1.9176726 1.9322120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.14286 0.52381 212 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843145 -3.3833084 -3.3817362 -3.3807379 -3.3762877 -3.3760719 -2.0033341 -2.0033056 -2.0031921 -2.0031288 -2.0030324 -2.0030083 -2.0023120 -2.0022843 -2.0021554 -2.0020969 -1.4552722 -0.4285690 -0.3742609 -0.3627853 -0.2301697 -0.2050251 0.2199875 0.2399695 0.3214819 0.3275397 0.3394263 0.3483742 0.4029527 0.4192360 0.4441568 0.4532341 0.4603080 0.4644317 0.5657674 0.5914002 0.6206425 0.6360166 0.7550691 0.8619451 0.8733153 0.9066438 0.9346469 0.9976964 1.0215979 1.0771875 1.1095000 1.1553742 1.1646698 1.1803374 1.2022810 1.2054871 1.2186268 1.2465302 1.2849887 1.3052249 1.3449817 1.3857844 1.4509444 1.4779146 1.5198907 1.6075199 1.6307356 1.7168862 1.7462431 1.7764247 1.7980363 1.8703522 1.9054144 1.9800826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.19048 0.52381 213 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848815 -3.3833640 -3.3816842 -3.3801813 -3.3763421 -3.3760174 -2.0033332 -2.0033106 -2.0031917 -2.0031524 -2.0030374 -2.0029948 -2.0023198 -2.0022847 -2.0021608 -2.0020977 -1.4550953 -0.4204894 -0.3754452 -0.3717299 -0.2312779 -0.2020401 0.2209477 0.2415534 0.3134307 0.3262977 0.3416361 0.3540252 0.3949510 0.4198200 0.4392532 0.4583727 0.4641161 0.4706363 0.5574975 0.5736201 0.6171101 0.6279527 0.7699070 0.8510294 0.8754687 0.9227399 0.9426104 0.9993045 1.0141253 1.0866187 1.1137514 1.1614449 1.1775524 1.1897087 1.1953035 1.2073834 1.2351064 1.2617506 1.2837580 1.3054969 1.3292413 1.3911112 1.4309779 1.4736257 1.4784238 1.6094128 1.6772195 1.7224561 1.7858330 1.7983964 1.8296255 1.8623759 1.9062639 1.9382358 1.9637312 1.9989261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2171.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 700.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.23810 0.52381 214 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852438 -3.3834001 -3.3816505 -3.3798272 -3.3763772 -3.3759825 -2.0033554 -2.0033083 -2.0031942 -2.0031757 -2.0030513 -2.0029897 -2.0023326 -2.0023002 -2.0021742 -2.0021035 -1.4549878 -0.4107254 -0.3821497 -0.3762883 -0.2329405 -0.1989862 0.2193634 0.2462479 0.3065961 0.3288965 0.3400137 0.3579451 0.3897572 0.4230045 0.4343219 0.4621409 0.4640901 0.4741721 0.5544860 0.5671603 0.6055414 0.6236302 0.7878568 0.8447603 0.8756290 0.9253679 0.9415313 0.9720372 1.0439944 1.1044920 1.1443839 1.1584427 1.1661443 1.1818186 1.2033312 1.2155347 1.2441374 1.2675917 1.2816221 1.3021051 1.3205496 1.3728281 1.4053564 1.4686620 1.4901658 1.6386471 1.6883852 1.7317953 1.7781572 1.7944091 1.8466143 1.8735546 1.9155476 1.9211480 1.9502927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.71429 0.28571 0.52381 215 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853679 -3.3834123 -3.3816391 -3.3797057 -3.3763891 -3.3759699 -2.0033444 -2.0033075 -2.0031769 -2.0031692 -2.0030709 -2.0029776 -2.0023447 -2.0023162 -2.0021857 -2.0021007 -1.4549518 -0.4041079 -0.3888834 -0.3767217 -0.2336670 -0.1977395 0.2186389 0.2482518 0.3040119 0.3324186 0.3369542 0.3592899 0.3879441 0.4270575 0.4299615 0.4636441 0.4636728 0.4745302 0.5525610 0.5712284 0.5952468 0.6231329 0.8000755 0.8359183 0.8818110 0.9238347 0.9436275 0.9493303 1.0828714 1.1080700 1.1308096 1.1563958 1.1773745 1.1874431 1.1945721 1.2232788 1.2319739 1.2665507 1.2818524 1.3199055 1.3257124 1.3471582 1.3854892 1.4815701 1.4947110 1.6774773 1.6896672 1.7041121 1.7679453 1.7956637 1.8263470 1.8794742 1.9273074 1.9442797 1.9716762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1132.733 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.57143 0.52381 216 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831175 -3.3830288 -3.3820043 -3.3819145 -3.3763033 -3.3760625 -2.0033306 -2.0032854 -2.0032058 -2.0031707 -2.0030807 -2.0030393 -2.0023005 -2.0022763 -2.0021815 -2.0020903 -1.4561207 -0.4332818 -0.3768461 -0.3509195 -0.2365961 -0.2042092 0.2185044 0.2519171 0.3236257 0.3294502 0.3332110 0.3399937 0.4084372 0.4383737 0.4411019 0.4470431 0.4549732 0.4671677 0.5937148 0.6191708 0.6192222 0.6778490 0.7348544 0.8137646 0.8691925 0.9123427 0.9377665 0.9723872 0.9817518 1.0878308 1.0880739 1.1471028 1.1701370 1.1844636 1.1878663 1.2134038 1.2207799 1.2506623 1.2960694 1.2980606 1.3217721 1.3637179 1.4214206 1.4784698 1.5389234 1.5653379 1.6136550 1.6957229 1.7012498 1.7882606 1.8311526 1.9313729 1.9353421 1.9745054 1.9775270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2171.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.61905 0.52381 217 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838435 -3.3829941 -3.3820342 -3.3811890 -3.3763793 -3.3759886 -2.0033332 -2.0032917 -2.0032153 -2.0031545 -2.0030839 -2.0030304 -2.0023153 -2.0022689 -2.0021883 -2.0021124 -1.4564375 -0.4276104 -0.3801978 -0.3530188 -0.2398684 -0.2024806 0.2273857 0.2510593 0.3198343 0.3233503 0.3312940 0.3467312 0.3978689 0.4362240 0.4531615 0.4544483 0.4577606 0.4722583 0.5857987 0.6084692 0.6313259 0.6715530 0.7389265 0.8251055 0.8833259 0.8903667 0.9240344 0.9619128 1.0007760 1.0705531 1.1302933 1.1369463 1.1575159 1.1739302 1.2021450 1.2152950 1.2211223 1.2425355 1.2891654 1.2968128 1.3307546 1.3715736 1.4246206 1.4398780 1.5024073 1.5535157 1.6245273 1.6924417 1.7713899 1.7830019 1.8815955 1.9006383 1.9281087 1.9618495 1.9724253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.66667 0.52381 218 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844905 -3.3829303 -3.3820940 -3.3805453 -3.3764420 -3.3759266 -2.0033289 -2.0032792 -2.0032005 -2.0031464 -2.0031156 -2.0030419 -2.0023097 -2.0022855 -2.0021935 -2.0021238 -1.4567180 -0.4188797 -0.3837784 -0.3583970 -0.2434234 -0.2001872 0.2357814 0.2533556 0.3137775 0.3175489 0.3302225 0.3544565 0.3883607 0.4355776 0.4547669 0.4624033 0.4684238 0.4766924 0.5793911 0.5926434 0.6357119 0.6616207 0.7456202 0.8410024 0.8783672 0.8797244 0.9257748 0.9770579 1.0263334 1.0589023 1.1135559 1.1225004 1.1606259 1.1747359 1.2006708 1.2127917 1.2377906 1.2528079 1.2827577 1.2911385 1.3165652 1.3703433 1.4164009 1.4486870 1.4606135 1.5693469 1.6631403 1.6953858 1.7547988 1.8191286 1.8782240 1.8963867 1.9083347 1.9523979 1.9694997 1.9911620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.71429 0.52381 219 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849562 -3.3828839 -3.3821371 -3.3800821 -3.3764880 -3.3758815 -2.0033160 -2.0032567 -2.0031987 -2.0031610 -2.0031144 -2.0030272 -2.0023122 -2.0022700 -2.0021969 -2.0021119 -1.4569283 -0.4081634 -0.3866311 -0.3666697 -0.2465948 -0.1978651 0.2375231 0.2642422 0.3026871 0.3177699 0.3283977 0.3611402 0.3811115 0.4377870 0.4535593 0.4688906 0.4742397 0.4804612 0.5754677 0.5799382 0.6346426 0.6509369 0.7554567 0.8281430 0.8774330 0.8871392 0.9685373 0.9914153 1.0127864 1.0583355 1.0973148 1.1200963 1.1470234 1.1839393 1.1998543 1.2124728 1.2469290 1.2545976 1.2644242 1.2845224 1.3042197 1.3879273 1.3913511 1.4413666 1.4827878 1.5901410 1.6855269 1.7253371 1.7393825 1.8077187 1.8393337 1.8711686 1.8987443 1.9248190 1.9748058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2080.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.76190 0.52381 220 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852017 -3.3828600 -3.3821603 -3.3798406 -3.3765124 -3.3758589 -2.0033288 -2.0032529 -2.0031945 -2.0031765 -2.0031368 -2.0030325 -2.0023056 -2.0022939 -2.0022152 -2.0021296 -1.4570411 -0.3982768 -0.3876673 -0.3758304 -0.2484615 -0.1964019 0.2373576 0.2763254 0.2918881 0.3208074 0.3251228 0.3647173 0.3773285 0.4430696 0.4494732 0.4725245 0.4750963 0.4823639 0.5659384 0.5869781 0.6215631 0.6497069 0.7711346 0.7981720 0.8884843 0.9171879 0.9662501 0.9859666 1.0342461 1.0637211 1.0788600 1.1044062 1.1640122 1.1775596 1.1986181 1.2107263 1.2238724 1.2583177 1.2666407 1.2821648 1.3069910 1.3635602 1.3807833 1.4742469 1.5000682 1.6186915 1.6674882 1.7197041 1.7666488 1.7752698 1.8132061 1.8653275 1.9008016 1.9282532 1.9647340 1.9894484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2114.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.14286 0.57143 221 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845774 -3.3829234 -3.3821135 -3.3804728 -3.3763579 -3.3760041 -2.0033295 -2.0032945 -2.0031880 -2.0031346 -2.0030492 -2.0030122 -2.0023073 -2.0022863 -2.0021595 -2.0021087 -1.4556844 -0.4238323 -0.3770145 -0.3638080 -0.2341007 -0.2037692 0.2234356 0.2485708 0.3138631 0.3235599 0.3370902 0.3528736 0.3958992 0.4253088 0.4466480 0.4569949 0.4657282 0.4669911 0.5672201 0.5878844 0.6246510 0.6434379 0.7592338 0.8578564 0.8703136 0.9213752 0.9267762 0.9815548 1.0187182 1.0641343 1.0958649 1.1446784 1.1729072 1.1775557 1.2051182 1.2121750 1.2255017 1.2600023 1.2857755 1.3040039 1.3395691 1.3843676 1.4306941 1.4474623 1.4829281 1.5992819 1.6682027 1.7347482 1.7682692 1.7946564 1.8437332 1.8635719 1.9124517 1.9524460 1.9780343 1.9949227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2505.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.19048 0.57143 222 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850467 -3.3829694 -3.3820693 -3.3800121 -3.3764033 -3.3759594 -2.0033409 -2.0032954 -2.0032011 -2.0031588 -2.0030640 -2.0030038 -2.0023155 -2.0023049 -2.0021635 -2.0021087 -1.4556600 -0.4140715 -0.3787478 -0.3733141 -0.2369300 -0.1999536 0.2235138 0.2539836 0.3038568 0.3249435 0.3370521 0.3587407 0.3886457 0.4275373 0.4427712 0.4626334 0.4671941 0.4730760 0.5650556 0.5727453 0.6249661 0.6327278 0.7737821 0.8455876 0.8714538 0.9188518 0.9386958 0.9873533 1.0073670 1.0793412 1.1191518 1.1456687 1.1651693 1.1915456 1.1997177 1.2109484 1.2442448 1.2705226 1.2861496 1.2930711 1.3208126 1.3869993 1.4018035 1.4473602 1.4669291 1.6184057 1.7057071 1.7204041 1.7907721 1.8052881 1.8432580 1.8800749 1.9098647 1.9227093 1.9501074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.71429 0.23810 0.57143 223 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852914 -3.3829929 -3.3820459 -3.3797701 -3.3764262 -3.3759338 -2.0033254 -2.0032719 -2.0031774 -2.0031550 -2.0030869 -2.0029980 -2.0023194 -2.0022985 -2.0021521 -2.0021049 -1.4556500 -0.4043080 -0.3832294 -0.3794838 -0.2388179 -0.1974041 0.2226277 0.2587537 0.2974527 0.3291294 0.3342019 0.3618412 0.3847479 0.4323579 0.4380428 0.4658478 0.4674507 0.4742015 0.5609365 0.5739376 0.6172359 0.6287038 0.7911396 0.8259826 0.8801958 0.9261524 0.9362147 0.9487692 1.0550053 1.0938856 1.1263401 1.1362870 1.1717640 1.1924315 1.1996812 1.2169379 1.2353248 1.2709906 1.2770599 1.3026963 1.3267086 1.3533147 1.3797401 1.4672547 1.4760515 1.6552856 1.6877739 1.7295080 1.7696142 1.7961382 1.8291622 1.8964229 1.9126492 1.9479170 1.9617203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2236.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52381 0.57143 224 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827500 -3.3826576 -3.3823758 -3.3822816 -3.3762221 -3.3761409 -2.0033275 -2.0032828 -2.0031949 -2.0031511 -2.0030414 -2.0030357 -2.0022901 -2.0022818 -2.0021747 -2.0020840 -1.4559018 -0.4359060 -0.3748936 -0.3505974 -0.2346934 -0.2049262 0.2136544 0.2517145 0.3277054 0.3334672 0.3343328 0.3348673 0.4189405 0.4303282 0.4386413 0.4420006 0.4543580 0.4638791 0.5990725 0.6127750 0.6207894 0.6782769 0.7315387 0.8135670 0.8624268 0.9197708 0.9410921 0.9782217 0.9901323 1.0806149 1.0927718 1.1392993 1.1582541 1.1897942 1.1905174 1.2106262 1.2235827 1.2650962 1.3009643 1.3017401 1.3190717 1.3371501 1.4244423 1.5369662 1.5466034 1.5905527 1.6277083 1.6342428 1.7013391 1.7405524 1.8210811 1.9379461 1.9480824 1.9746278 1.9754578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 1270.432 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 1.04762 0.57143 0.57143 225 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835116 -3.3826218 -3.3824094 -3.3815229 -3.3763011 -3.3760629 -2.0033275 -2.0032691 -2.0032047 -2.0031483 -2.0030512 -2.0030303 -2.0022946 -2.0022710 -2.0021765 -2.0020965 -1.4560204 -0.4326447 -0.3767916 -0.3523505 -0.2367144 -0.2029902 0.2188049 0.2491420 0.3239136 0.3303280 0.3338479 0.3404426 0.4075742 0.4320807 0.4466993 0.4481174 0.4537150 0.4679808 0.5965366 0.6043436 0.6261294 0.6705709 0.7323511 0.8254977 0.8683946 0.8975747 0.9446323 0.9719696 0.9939228 1.0680267 1.1195992 1.1524734 1.1695368 1.1825759 1.1921762 1.2168199 1.2207024 1.2433376 1.2911689 1.3009327 1.3229941 1.3768348 1.4146178 1.4784365 1.5286669 1.5690750 1.6091798 1.6952044 1.7068058 1.7918327 1.8221984 1.9214923 1.9446552 1.9546404 1.9861309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1991.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 772.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.61905 0.57143 226 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842286 -3.3825535 -3.3824770 -3.3808113 -3.3763706 -3.3759941 -2.0033279 -2.0032687 -2.0032022 -2.0031424 -2.0030674 -2.0030202 -2.0023090 -2.0022735 -2.0021766 -2.0021028 -1.4561436 -0.4259282 -0.3795831 -0.3572734 -0.2387319 -0.2010027 0.2281394 0.2467341 0.3196231 0.3223646 0.3346711 0.3475557 0.3970017 0.4300723 0.4506683 0.4556218 0.4619593 0.4725096 0.5808822 0.5979848 0.6278522 0.6584706 0.7370942 0.8437921 0.8784726 0.8893134 0.9275444 0.9794472 1.0187607 1.0544929 1.1371126 1.1460527 1.1646543 1.1769350 1.2063095 1.2154751 1.2230540 1.2397634 1.2835271 1.2993238 1.3375433 1.3780222 1.4285484 1.4358540 1.4900716 1.5632884 1.6296268 1.7028612 1.7716856 1.7806203 1.8658663 1.9054598 1.9302226 1.9422262 1.9676809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2336.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.66667 0.57143 227 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847934 -3.3825307 -3.3824988 -3.3802525 -3.3764255 -3.3759406 -2.0033372 -2.0032735 -2.0032029 -2.0031558 -2.0030947 -2.0030215 -2.0023132 -2.0022830 -2.0021932 -2.0021161 -1.4562521 -0.4164575 -0.3824056 -0.3651173 -0.2408116 -0.1989280 0.2339419 0.2524848 0.3094221 0.3194834 0.3337905 0.3544379 0.3884810 0.4302469 0.4490733 0.4626747 0.4711147 0.4764652 0.5720422 0.5815261 0.6268825 0.6480761 0.7463280 0.8418066 0.8827122 0.8940566 0.9479459 0.9897110 1.0307071 1.0532504 1.1135831 1.1365299 1.1665991 1.1919654 1.1939745 1.2099422 1.2434079 1.2509495 1.2783200 1.2903038 1.3131106 1.3882158 1.4046009 1.4550098 1.4707986 1.5765519 1.6823334 1.6987746 1.7564966 1.8172114 1.8699974 1.8838031 1.9053419 1.9178633 1.9544101 1.9936534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.71429 0.57143 228 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851539 -3.3825650 -3.3824638 -3.3798965 -3.3764610 -3.3759057 -2.0033321 -2.0032684 -2.0031930 -2.0031700 -2.0031088 -2.0030043 -2.0023047 -2.0022942 -2.0022097 -2.0021224 -1.4563266 -0.4056735 -0.3844005 -0.3748631 -0.2424868 -0.1972300 0.2343147 0.2661582 0.2964726 0.3211582 0.3307006 0.3592599 0.3829068 0.4334017 0.4455554 0.4676529 0.4741411 0.4792452 0.5680716 0.5736160 0.6156666 0.6433198 0.7621315 0.8172210 0.8966530 0.9089553 0.9780635 0.9947018 1.0151315 1.0633353 1.1146664 1.1309815 1.1530332 1.1889543 1.1983049 1.2098347 1.2350414 1.2560101 1.2749466 1.2855693 1.3079723 1.3560417 1.3995398 1.4786929 1.4947659 1.6050567 1.6798431 1.7418496 1.7514547 1.7886365 1.8185616 1.8520070 1.9050938 1.9387822 1.9645098 1.9908713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.76190 0.57143 229 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852783 -3.3825767 -3.3824524 -3.3797755 -3.3764732 -3.3758943 -2.0033425 -2.0032598 -2.0031927 -2.0031816 -2.0031173 -2.0030315 -2.0023172 -2.0022977 -2.0022144 -2.0021344 -1.4563532 -0.3988316 -0.3847981 -0.3816736 -0.2431334 -0.1965673 0.2342319 0.2769626 0.2863736 0.3244604 0.3269941 0.3609013 0.3810080 0.4378369 0.4410799 0.4694466 0.4743167 0.4800389 0.5635936 0.5789358 0.6050296 0.6431676 0.7803515 0.7935170 0.9037212 0.9358724 0.9575194 0.9807778 1.0604548 1.0740007 1.0804445 1.1163490 1.1799822 1.1850170 1.1927114 1.1999226 1.2287601 1.2575185 1.2810046 1.2817842 1.3147642 1.3371365 1.3896113 1.4903661 1.5147037 1.6397073 1.6596833 1.7221226 1.7664416 1.7821188 1.7999932 1.8486347 1.9028220 1.9463627 1.9587109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.14286 0.61905 230 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847928 -3.3825307 -3.3824988 -3.3802527 -3.3764252 -3.3759394 -2.0033241 -2.0032811 -2.0031854 -2.0031394 -2.0030853 -2.0030228 -2.0023063 -2.0022828 -2.0021609 -2.0021077 -1.4562550 -0.4171233 -0.3805137 -0.3652014 -0.2403624 -0.2014385 0.2277215 0.2601257 0.3039221 0.3212128 0.3326348 0.3591318 0.3883361 0.4323522 0.4502917 0.4625809 0.4689954 0.4714648 0.5703760 0.5830502 0.6329518 0.6494461 0.7665766 0.8513178 0.8724143 0.8989021 0.9448094 0.9823010 1.0053024 1.0561870 1.0933875 1.1227275 1.1566391 1.1818277 1.2003861 1.2153075 1.2393530 1.2713163 1.2866214 1.2920899 1.3225701 1.3781836 1.4179987 1.4397019 1.4630530 1.6091286 1.7017117 1.7264839 1.7711956 1.8234975 1.8406984 1.8873460 1.8888939 1.9311651 1.9731192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.71429 0.19048 0.61905 231 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851532 -3.3825651 -3.3824642 -3.3798964 -3.3764600 -3.3759050 -2.0033119 -2.0032720 -2.0031886 -2.0031542 -2.0031027 -2.0030203 -2.0023047 -2.0022857 -2.0021646 -2.0021068 -1.4563300 -0.4064740 -0.3822446 -0.3749409 -0.2438629 -0.1976302 0.2271928 0.2675530 0.2938107 0.3240263 0.3315494 0.3645303 0.3823985 0.4362580 0.4471254 0.4676079 0.4702466 0.4748197 0.5670908 0.5783086 0.6333626 0.6387473 0.7814351 0.8290400 0.8767554 0.9036196 0.9515821 0.9639070 1.0196233 1.0713722 1.1074248 1.1330207 1.1499843 1.1793833 1.2048421 1.2174282 1.2443622 1.2675769 1.2771314 1.2890729 1.3199606 1.3753036 1.3870177 1.4406454 1.4722068 1.6322983 1.6924917 1.7536467 1.7692993 1.8041959 1.8273808 1.8820277 1.8993149 1.9312361 1.9602044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.76190 0.23810 0.61905 232 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852771 -3.3825773 -3.3824523 -3.3797751 -3.3764718 -3.3758924 -2.0032892 -2.0032676 -2.0031709 -2.0031581 -2.0031074 -2.0030346 -2.0023134 -2.0022980 -2.0021465 -2.0021074 -1.4563568 -0.3997681 -0.3826114 -0.3816060 -0.2451558 -0.1961673 0.2267161 0.2716533 0.2888984 0.3274565 0.3291699 0.3662757 0.3803704 0.4407727 0.4434402 0.4694199 0.4712430 0.4741413 0.5628826 0.5830875 0.6275403 0.6377349 0.7992240 0.8059640 0.8833106 0.9183707 0.9304742 0.9529010 1.0503457 1.0859570 1.1017299 1.1092372 1.1752354 1.1847186 1.1967083 1.2206883 1.2264833 1.2697735 1.2784278 1.2886261 1.3271492 1.3555433 1.3752162 1.4644523 1.4688974 1.6553226 1.6846950 1.7200805 1.7893522 1.7895442 1.8241344 1.8882901 1.9171276 1.9402912 1.9547481 1.9839222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.47619 0.61905 233 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827504 -3.3826571 -3.3823767 -3.3822843 -3.3762220 -3.3761423 -2.0033238 -2.0032903 -2.0032032 -2.0031633 -2.0030496 -2.0030403 -2.0023060 -2.0022887 -2.0021746 -2.0020885 -1.4559023 -0.4360119 -0.3746087 -0.3505985 -0.2330044 -0.2071961 0.2137578 0.2540629 0.3266233 0.3300508 0.3355875 0.3360718 0.4193825 0.4298820 0.4394396 0.4413866 0.4552036 0.4626289 0.5852026 0.6224768 0.6266830 0.6736303 0.7345019 0.8164448 0.8668829 0.9215587 0.9448203 0.9772481 0.9923461 1.0775631 1.0884694 1.1301032 1.1442474 1.1840260 1.1902027 1.2166748 1.2232669 1.2557869 1.2982346 1.3016442 1.3146944 1.3576456 1.4300638 1.5402063 1.5493493 1.6029028 1.6302723 1.6478520 1.7035455 1.7183330 1.8301180 1.9148593 1.9316633 1.9710570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2275.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 1213.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 1.04762 0.52381 0.61905 234 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831570 -3.3827872 -3.3822480 -3.3818786 -3.3762218 -3.3761414 -2.0033360 -2.0032933 -2.0032084 -2.0031598 -2.0030501 -2.0030380 -2.0022928 -2.0022889 -2.0021737 -2.0020971 -1.4558022 -0.4353111 -0.3747211 -0.3520016 -0.2342775 -0.2045198 0.2139720 0.2497157 0.3282471 0.3321638 0.3340131 0.3376246 0.4172414 0.4260445 0.4426424 0.4439517 0.4526735 0.4645629 0.5911580 0.6094751 0.6285216 0.6674018 0.7310948 0.8271746 0.8634707 0.9032879 0.9522993 0.9814505 0.9933822 1.0780960 1.1054219 1.1382395 1.1597221 1.1846451 1.1905305 1.2181890 1.2235947 1.2493186 1.2944177 1.3056425 1.3117859 1.3687880 1.4190617 1.5348611 1.5504490 1.5884137 1.6261476 1.6332263 1.7043283 1.7463268 1.8133643 1.9141578 1.9345144 1.9795965 1.9962092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 765.627 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.09524 0.57143 0.61905 235 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839280 -3.3828612 -3.3821751 -3.3811131 -3.3762962 -3.3760666 -2.0033333 -2.0032837 -2.0032086 -2.0031446 -2.0030430 -2.0030244 -2.0022913 -2.0022712 -2.0021699 -2.0020981 -1.4557288 -0.4309413 -0.3761668 -0.3564620 -0.2354265 -0.2019731 0.2201920 0.2440739 0.3234368 0.3294092 0.3375180 0.3417003 0.4056463 0.4247761 0.4479430 0.4504530 0.4555756 0.4682559 0.5798792 0.6035734 0.6257955 0.6527952 0.7329962 0.8503834 0.8729135 0.8837579 0.9529739 0.9788375 1.0137631 1.0599788 1.1399998 1.1489666 1.1707353 1.1767474 1.2030206 1.2141876 1.2201199 1.2306956 1.2848325 1.3014551 1.3324397 1.3923266 1.4224633 1.4801928 1.5202531 1.5825512 1.6066298 1.6978159 1.7187358 1.7898750 1.8078700 1.9050936 1.9324451 1.9580116 1.9824785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 691.224 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.61905 0.61905 236 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845770 -3.3829250 -3.3821133 -3.3804725 -3.3763593 -3.3760040 -2.0033287 -2.0032803 -2.0032032 -2.0031684 -2.0030506 -2.0030074 -2.0023063 -2.0022771 -2.0021898 -2.0021061 -1.4556823 -0.4233467 -0.3783244 -0.3637546 -0.2364346 -0.1998119 0.2291251 0.2419877 0.3174440 0.3230264 0.3387871 0.3480110 0.3961545 0.4235435 0.4453519 0.4570623 0.4665824 0.4721881 0.5661858 0.5874848 0.6218259 0.6434918 0.7401989 0.8484550 0.8867670 0.9074506 0.9379986 0.9888885 1.0333188 1.0596006 1.1264423 1.1541167 1.1699626 1.1888278 1.1911923 1.2077749 1.2343398 1.2432996 1.2782054 1.3004842 1.3307052 1.3877054 1.4275068 1.4703956 1.4877561 1.5740407 1.6416919 1.7086654 1.7651406 1.7905141 1.8411119 1.9038293 1.9092526 1.9354437 1.9578637 1.9814660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.66667 0.61905 237 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850463 -3.3829702 -3.3820689 -3.3800120 -3.3764043 -3.3759586 -2.0033406 -2.0032697 -2.0031959 -2.0031643 -2.0030800 -2.0029871 -2.0023153 -2.0023091 -2.0022054 -2.0020999 -1.4556573 -0.4134371 -0.3803825 -0.3732532 -0.2374265 -0.1980170 0.2312343 0.2515017 0.3064410 0.3220069 0.3367248 0.3535764 0.3892838 0.4245577 0.4417347 0.4626382 0.4729250 0.4753026 0.5615398 0.5697863 0.6111402 0.6372664 0.7548478 0.8386703 0.8942347 0.9218845 0.9622572 0.9989646 1.0221785 1.0698833 1.1276211 1.1481834 1.1645750 1.1788849 1.1956746 1.2090556 1.2380953 1.2557145 1.2821916 1.2873058 1.3095815 1.3725409 1.4229913 1.4817503 1.4986645 1.5909065 1.6902743 1.7014054 1.7667602 1.8087721 1.8392414 1.8550507 1.8993377 1.9218662 1.9421129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.71429 0.61905 238 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852922 -3.3829945 -3.3820461 -3.3797705 -3.3764285 -3.3759355 -2.0033534 -2.0032940 -2.0031976 -2.0031734 -2.0030955 -2.0030035 -2.0023279 -2.0023068 -2.0022124 -2.0021253 -1.4556470 -0.4034795 -0.3833146 -0.3812440 -0.2381025 -0.1969274 0.2307853 0.2632746 0.2959728 0.3244266 0.3327332 0.3566676 0.3856773 0.4278019 0.4371532 0.4658339 0.4742614 0.4769409 0.5586787 0.5697704 0.5931613 0.6357310 0.7747850 0.8164389 0.9118571 0.9373593 0.9679544 0.9796433 1.0489125 1.0809027 1.1137946 1.1417145 1.1679907 1.1734104 1.1963504 1.1997399 1.2321380 1.2608925 1.2821135 1.2958105 1.3124047 1.3375200 1.4071690 1.5106882 1.5174157 1.6321971 1.6713107 1.7376238 1.7554632 1.7823716 1.8064617 1.8317739 1.9012339 1.9382938 1.9587516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.71429 0.14286 0.66667 239 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849569 -3.3828846 -3.3821371 -3.3800826 -3.3764868 -3.3758818 -2.0033083 -2.0032642 -2.0031965 -2.0031531 -2.0031115 -2.0030594 -2.0023281 -2.0022707 -2.0021674 -2.0021137 -1.4569320 -0.4089250 -0.3842464 -0.3667838 -0.2486050 -0.1981585 0.2319258 0.2713378 0.2965915 0.3195111 0.3277205 0.3657330 0.3809859 0.4399167 0.4545832 0.4687972 0.4713259 0.4761383 0.5737859 0.5800621 0.6415696 0.6554937 0.7734172 0.8423640 0.8772350 0.8830472 0.9602961 0.9820587 0.9942878 1.0528131 1.0862431 1.1117221 1.1314890 1.1777389 1.1977430 1.2069001 1.2523147 1.2634070 1.2751929 1.2853408 1.3123350 1.3680617 1.4154016 1.4279819 1.4856432 1.6221291 1.6946821 1.7516714 1.7722650 1.8092731 1.8297201 1.8504934 1.8749829 1.9460648 1.9722920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.76190 0.19048 0.66667 240 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852011 -3.3828609 -3.3821596 -3.3798408 -3.3765105 -3.3758576 -2.0032891 -2.0032556 -2.0031776 -2.0031605 -2.0031235 -2.0030422 -2.0023090 -2.0022994 -2.0021561 -2.0021093 -1.4570451 -0.3989469 -0.3853648 -0.3758651 -0.2516914 -0.1952034 0.2308290 0.2791609 0.2876853 0.3218993 0.3271845 0.3697814 0.3770773 0.4446396 0.4518693 0.4724722 0.4735429 0.4764329 0.5645140 0.5896788 0.6326112 0.6533964 0.7873333 0.8153575 0.8823597 0.9015321 0.9389979 0.9676899 1.0273830 1.0664335 1.0769039 1.1077447 1.1601729 1.1670382 1.2016668 1.2118543 1.2257275 1.2671295 1.2748020 1.2822986 1.3177600 1.3530349 1.4058124 1.4453419 1.4792674 1.6384539 1.6856686 1.7359689 1.7756820 1.7992096 1.8265024 1.8659165 1.8904227 1.9221176 1.9629994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.42857 0.66667 241 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831176 -3.3830279 -3.3820042 -3.3819152 -3.3763019 -3.3760628 -2.0033225 -2.0033035 -2.0031973 -2.0031580 -2.0030785 -2.0030338 -2.0023014 -2.0022754 -2.0021615 -2.0020967 -1.4561221 -0.4335898 -0.3759890 -0.3509210 -0.2324793 -0.2099471 0.2185329 0.2590002 0.3223814 0.3224810 0.3339058 0.3416140 0.4089116 0.4394596 0.4406577 0.4466018 0.4567192 0.4640381 0.5723288 0.6239588 0.6407463 0.6654494 0.7434751 0.8219081 0.8812386 0.9170285 0.9484351 0.9752705 0.9835960 1.0743557 1.0794986 1.1092078 1.1499232 1.1709622 1.1845012 1.2102297 1.2211081 1.2562846 1.2951781 1.2992748 1.3122506 1.3897733 1.4401752 1.4836964 1.5740457 1.5819130 1.6285171 1.7018549 1.7032151 1.7627695 1.8498916 1.8765546 1.9105778 1.9700700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.47619 0.66667 242 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831576 -3.3827871 -3.3822476 -3.3818785 -3.3762213 -3.3761425 -2.0033160 -2.0032959 -2.0031967 -2.0031629 -2.0030381 -2.0030334 -2.0022948 -2.0022822 -2.0021751 -2.0020905 -1.4558029 -0.4354649 -0.3743095 -0.3520044 -0.2317873 -0.2078240 0.2138452 0.2530982 0.3274184 0.3292361 0.3324552 0.3402843 0.4175903 0.4260955 0.4430826 0.4435102 0.4535472 0.4629219 0.5782644 0.6176765 0.6359579 0.6616210 0.7358593 0.8283535 0.8711936 0.9078680 0.9540211 0.9801346 0.9953274 1.0814478 1.0949210 1.1215689 1.1425049 1.1761690 1.1917632 1.2206224 1.2230143 1.2505335 1.2956235 1.3042549 1.3144351 1.3776375 1.4275020 1.5350436 1.5629767 1.5978628 1.6331262 1.6524910 1.7059431 1.7193731 1.8249186 1.8859366 1.9255867 1.9883326 1.9982185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1153.202 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.09524 0.52381 0.66667 243 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835947 -3.3832376 -3.3818040 -3.3814474 -3.3762195 -3.3761424 -2.0033310 -2.0033047 -2.0032057 -2.0031500 -2.0030413 -2.0030360 -2.0022972 -2.0022905 -2.0021734 -2.0020989 -1.4555118 -0.4336198 -0.3740564 -0.3560410 -0.2324075 -0.2043042 0.2149867 0.2449610 0.3270117 0.3325237 0.3340022 0.3423696 0.4135816 0.4194428 0.4465229 0.4483765 0.4508946 0.4648041 0.5743316 0.6099257 0.6300821 0.6453061 0.7347791 0.8536076 0.8663140 0.8900552 0.9632725 0.9786877 1.0167125 1.0765059 1.1163537 1.1359972 1.1531791 1.1853442 1.1948984 1.2203648 1.2239753 1.2342380 1.2890868 1.3020198 1.3261755 1.4024297 1.4126104 1.5376666 1.5511052 1.5928120 1.6272314 1.6365135 1.7137214 1.7470427 1.8035705 1.8836174 1.9280424 1.9803088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.57143 0.66667 244 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843144 -3.3833084 -3.3817367 -3.3807378 -3.3762891 -3.3760722 -2.0033398 -2.0032991 -2.0032078 -2.0031681 -2.0030223 -2.0030080 -2.0023156 -2.0022851 -2.0021832 -2.0021021 -1.4552709 -0.4282807 -0.3750116 -0.3627564 -0.2328216 -0.2013494 0.2220085 0.2378168 0.3221883 0.3289338 0.3401416 0.3450791 0.4034263 0.4178401 0.4429316 0.4532043 0.4610543 0.4680973 0.5610573 0.5943891 0.6204132 0.6368728 0.7396699 0.8518539 0.8868020 0.9039493 0.9473667 0.9993090 1.0300236 1.0699767 1.1331720 1.1495290 1.1573926 1.1768506 1.2003558 1.2139750 1.2243352 1.2411052 1.2802101 1.3024855 1.3440105 1.3778408 1.4615104 1.4916614 1.5207923 1.5962226 1.6099824 1.7020239 1.7267651 1.7866228 1.7892230 1.8897659 1.9250178 1.9576831 1.9754623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.61905 0.66667 245 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848820 -3.3833647 -3.3816845 -3.3801813 -3.3763436 -3.3760176 -2.0033623 -2.0033143 -2.0032087 -2.0031734 -2.0030426 -2.0029911 -2.0023263 -2.0022894 -2.0021953 -2.0020957 -1.4550933 -0.4200503 -0.3765351 -0.3716964 -0.2330933 -0.1991828 0.2286546 0.2379125 0.3156096 0.3244405 0.3416391 0.3491295 0.3957995 0.4172286 0.4384963 0.4582573 0.4697137 0.4716540 0.5515247 0.5716913 0.6102020 0.6302878 0.7528561 0.8496438 0.8971135 0.9371514 0.9457108 0.9970712 1.0404379 1.0800877 1.1277230 1.1371093 1.1701921 1.1835686 1.1955616 1.2072410 1.2350216 1.2541963 1.2789388 1.3001691 1.3145574 1.3960139 1.4443362 1.4956480 1.5156240 1.5876057 1.6528375 1.7050429 1.7666762 1.7949836 1.8197669 1.8862129 1.8933383 1.9168560 1.9374241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.66667 0.66667 246 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852438 -3.3834003 -3.3816504 -3.3798262 -3.3763775 -3.3759824 -2.0033453 -2.0032987 -2.0031983 -2.0031658 -2.0030505 -2.0029792 -2.0023171 -2.0022960 -2.0021930 -2.0021006 -1.4549854 -0.4101393 -0.3820965 -0.3776484 -0.2333848 -0.1977470 0.2275809 0.2488646 0.3063555 0.3244257 0.3386646 0.3531070 0.3909892 0.4186747 0.4338581 0.4620970 0.4730114 0.4742899 0.5495150 0.5603226 0.5906870 0.6270258 0.7734646 0.8409887 0.9078085 0.9487174 0.9572610 1.0044659 1.0321069 1.0941284 1.1345985 1.1425613 1.1575636 1.1712505 1.1987585 1.2067352 1.2288529 1.2683753 1.2839733 1.2942676 1.3117199 1.3670107 1.4330569 1.5128039 1.5345458 1.6151778 1.6771610 1.7157482 1.7704986 1.7907373 1.8232599 1.8308025 1.8913989 1.9183707 1.9402273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.71429 0.66667 247 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853687 -3.3834127 -3.3816390 -3.3797063 -3.3763904 -3.3759711 -2.0033773 -2.0033225 -2.0031979 -2.0031906 -2.0030736 -2.0029568 -2.0023529 -2.0023101 -2.0022108 -2.0021166 -1.4549493 -0.4033173 -0.3889742 -0.3781755 -0.2335284 -0.1972233 0.2269868 0.2547668 0.3014871 0.3257543 0.3361506 0.3545983 0.3893314 0.4203609 0.4309826 0.4635576 0.4738327 0.4746702 0.5468904 0.5706151 0.5712676 0.6259674 0.7882312 0.8284126 0.9202916 0.9586591 0.9611734 0.9744474 1.0776596 1.0878923 1.1140129 1.1391115 1.1629564 1.1798947 1.1830426 1.2020549 1.2337913 1.2647009 1.2866250 1.3123390 1.3130292 1.3423508 1.4203627 1.5320203 1.5386882 1.6502078 1.6723899 1.7195826 1.7684814 1.7741067 1.8044697 1.8172403 1.8956066 1.9302766 1.9547598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) : 0.6 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10808.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.76190 0.14286 0.71429 248 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850653 -3.3832619 -3.3817510 -3.3799648 -3.3765415 -3.3758307 -2.0032762 -2.0032505 -2.0031967 -2.0031505 -2.0031351 -2.0030423 -2.0022984 -2.0022712 -2.0021572 -2.0021160 -1.4576543 -0.4000727 -0.3876102 -0.3682595 -0.2580288 -0.1944434 0.2339029 0.2757911 0.3000277 0.3171581 0.3240357 0.3714178 0.3747640 0.4471449 0.4582317 0.4744449 0.4748114 0.4805809 0.5687923 0.5889658 0.6434459 0.6668559 0.7735882 0.8341277 0.8735709 0.8950837 0.9556946 0.9723661 1.0056671 1.0527927 1.0589238 1.0994332 1.1357953 1.1614122 1.1896083 1.2005687 1.2305051 1.2605544 1.2738673 1.2845124 1.3077173 1.3505611 1.4153353 1.4449719 1.5057183 1.6281623 1.6877832 1.7388447 1.7738906 1.7973127 1.8162529 1.8305338 1.8693209 1.9327077 1.9829564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.80952 0.19048 0.71429 249 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851885 -3.3832502 -3.3817626 -3.3798432 -3.3765541 -3.3758183 -2.0032676 -2.0032518 -2.0031832 -2.0031688 -2.0031354 -2.0030587 -2.0023025 -2.0022843 -2.0021576 -2.0021180 -1.4577413 -0.3941845 -0.3873097 -0.3743212 -0.2598777 -0.1928665 0.2326525 0.2776571 0.2982014 0.3176504 0.3248360 0.3709402 0.3756481 0.4503533 0.4564592 0.4767091 0.4767579 0.4799246 0.5625621 0.6001541 0.6320358 0.6682814 0.7798217 0.8191826 0.8818804 0.9111366 0.9265266 0.9752851 1.0269410 1.0318921 1.0796765 1.0889663 1.1442006 1.1811607 1.1825582 1.1961141 1.2148253 1.2593188 1.2742553 1.2837220 1.3112481 1.3414002 1.4310160 1.4471212 1.4887465 1.6320969 1.6870837 1.7214648 1.7709863 1.7855988 1.8283133 1.8464570 1.8958867 1.8960455 1.9803822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.38095 0.71429 250 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834689 -3.3833870 -3.3816406 -3.3815587 -3.3763801 -3.3759870 -2.0033185 -2.0032940 -2.0031939 -2.0031582 -2.0030852 -2.0030245 -2.0022918 -2.0022670 -2.0021569 -2.0020982 -1.4565409 -0.4287549 -0.3787218 -0.3515347 -0.2364021 -0.2096601 0.2265821 0.2657262 0.3129101 0.3185730 0.3303117 0.3477474 0.3988147 0.4412349 0.4513572 0.4536898 0.4590102 0.4670515 0.5636826 0.6221641 0.6530010 0.6593840 0.7552778 0.8296522 0.9021697 0.9023186 0.9517163 0.9624314 0.9846006 1.0732918 1.0827744 1.0859901 1.1311848 1.1532414 1.1695952 1.2163901 1.2210967 1.2656270 1.2929616 1.2942592 1.3134007 1.3724547 1.4629136 1.4780818 1.5315568 1.6039433 1.6478830 1.6967375 1.7457973 1.8116102 1.8371796 1.8747384 1.8966177 1.9692398 1.9985663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10620.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.42857 0.71429 251 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835123 -3.3826228 -3.3824098 -3.3815228 -3.3763003 -3.3760640 -2.0033222 -2.0033063 -2.0031983 -2.0031625 -2.0030624 -2.0030312 -2.0023018 -2.0022736 -2.0021638 -2.0020980 -1.4560225 -0.4330931 -0.3755532 -0.3523595 -0.2306154 -0.2113648 0.2180856 0.2593159 0.3205623 0.3232095 0.3326721 0.3443340 0.4080933 0.4328771 0.4472200 0.4477089 0.4554517 0.4635160 0.5674483 0.6218516 0.6439177 0.6563244 0.7459248 0.8315336 0.8874224 0.9093936 0.9515852 0.9735821 0.9951070 1.0624248 1.0940285 1.1074107 1.1257263 1.1779032 1.1857512 1.2104353 1.2208201 1.2607906 1.2943974 1.3007833 1.3152493 1.3962994 1.4402937 1.4850375 1.5707724 1.5955468 1.6312681 1.7027463 1.7172789 1.7574664 1.8429722 1.8511929 1.9125201 1.9744643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2236.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1098.410 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.09524 0.47619 0.71429 252 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835955 -3.3832362 -3.3818036 -3.3814468 -3.3762189 -3.3761420 -2.0033243 -2.0033090 -2.0031948 -2.0031469 -2.0030291 -2.0030253 -2.0022909 -2.0022816 -2.0021602 -2.0020931 -1.4555127 -0.4338113 -0.3735527 -0.3560513 -0.2291967 -0.2084202 0.2137761 0.2490784 0.3266194 0.3293740 0.3323134 0.3453898 0.4131864 0.4204424 0.4467752 0.4494814 0.4501999 0.4627696 0.5673706 0.6147163 0.6373485 0.6392493 0.7414493 0.8470298 0.8769508 0.8981652 0.9605386 0.9785025 1.0177029 1.0846013 1.0966303 1.1176516 1.1336850 1.1835061 1.1943032 1.2209829 1.2225744 1.2519085 1.2932085 1.3031492 1.3255123 1.4057921 1.4138244 1.5330992 1.5718433 1.5955721 1.6388659 1.6589999 1.7054019 1.7334312 1.8149028 1.8555726 1.9214897 1.9950716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.52381 0.71429 253 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840109 -3.3836738 -3.3813762 -3.3810409 -3.3762158 -3.3761433 -2.0033415 -2.0033083 -2.0031987 -2.0031687 -2.0030227 -2.0030148 -2.0022910 -2.0022798 -2.0021666 -2.0020870 -1.4550558 -0.4309362 -0.3729483 -0.3622378 -0.2292114 -0.2043606 0.2156528 0.2387545 0.3252954 0.3313026 0.3370655 0.3478694 0.4094102 0.4133018 0.4421139 0.4522275 0.4558989 0.4646880 0.5571744 0.6011546 0.6216911 0.6308691 0.7438441 0.8558805 0.8744082 0.9103755 0.9497739 1.0099789 1.0359297 1.0769536 1.1163084 1.1272655 1.1478272 1.1801713 1.2065767 1.2184663 1.2198758 1.2490186 1.2843896 1.3033189 1.3470657 1.3786547 1.4525114 1.5480566 1.5516260 1.5989341 1.6320360 1.6440408 1.7202672 1.7374416 1.7992622 1.8672328 1.9238764 1.9797164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.57143 0.71429 254 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846634 -3.3837394 -3.3813174 -3.3804020 -3.3762780 -3.3760801 -2.0033567 -2.0033282 -2.0032081 -2.0031795 -2.0030151 -2.0029889 -2.0023201 -2.0022905 -2.0021730 -2.0020909 -1.4546862 -0.4248393 -0.3734301 -0.3705189 -0.2290538 -0.2012854 0.2230989 0.2310134 0.3213996 0.3285603 0.3415586 0.3501360 0.4015682 0.4116263 0.4362965 0.4553558 0.4649853 0.4683299 0.5448612 0.5749185 0.6119753 0.6234572 0.7549382 0.8523462 0.8979247 0.9231324 0.9560638 1.0157610 1.0452903 1.0881173 1.1124318 1.1397259 1.1552992 1.1825435 1.1992158 1.2119849 1.2302863 1.2583822 1.2797877 1.3058622 1.3265477 1.3943169 1.4829118 1.5186473 1.5375604 1.6056960 1.6172816 1.7028687 1.7265890 1.7658622 1.7971617 1.8815285 1.9118780 1.9442500 1.9499660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2346.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.61905 0.71429 255 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851339 -3.3837864 -3.3812744 -3.3799432 -3.3763224 -3.3760341 -2.0033783 -2.0033226 -2.0032035 -2.0031786 -2.0030292 -2.0029780 -2.0023264 -2.0023192 -2.0021763 -2.0020881 -1.4544281 -0.4162928 -0.3804008 -0.3742403 -0.2288562 -0.1993140 0.2249664 0.2350971 0.3154152 0.3256849 0.3423998 0.3524529 0.3962128 0.4114924 0.4311480 0.4586782 0.4689068 0.4733593 0.5387962 0.5548674 0.5937195 0.6183523 0.7754466 0.8562603 0.9039492 0.9448004 0.9660077 1.0114115 1.0422787 1.1021661 1.1094212 1.1401725 1.1671629 1.1867216 1.1971782 1.2090250 1.2213450 1.2758833 1.2850685 1.2928847 1.3155642 1.4007187 1.4635956 1.5163116 1.5566247 1.6065114 1.6535340 1.7029977 1.7681030 1.7831597 1.8203442 1.8586299 1.8802172 1.9105160 1.9218111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.66667 0.71429 256 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853803 -3.3838111 -3.3812518 -3.3797022 -3.3763451 -3.3760106 -2.0033647 -2.0033099 -2.0031923 -2.0031737 -2.0030331 -2.0029503 -2.0023378 -2.0022959 -2.0021781 -2.0020837 -1.4542957 -0.4071401 -0.3901211 -0.3748672 -0.2287918 -0.1983110 0.2229483 0.2436401 0.3093325 0.3256552 0.3403323 0.3544997 0.3934734 0.4127288 0.4270604 0.4611006 0.4701887 0.4751745 0.5360727 0.5514372 0.5749978 0.6155104 0.7970014 0.8498582 0.9153959 0.9525214 0.9731938 0.9926571 1.0641693 1.1069336 1.1084739 1.1375087 1.1648576 1.1816353 1.1919826 1.2043457 1.2287932 1.2678048 1.2904146 1.3101539 1.3276026 1.3702615 1.4432832 1.5372510 1.5627503 1.6334429 1.6766906 1.7176923 1.7689550 1.7801272 1.8110050 1.8176830 1.8882391 1.9099420 1.9479789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.80952 0.14286 0.76190 257 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851159 -3.3836225 -3.3813835 -3.3799053 -3.3765890 -3.3757866 -2.0032498 -2.0032413 -2.0031832 -2.0031552 -2.0031409 -2.0030556 -2.0023192 -2.0022751 -2.0021574 -2.0021218 -1.4583575 -0.3937781 -0.3881343 -0.3690331 -0.2678135 -0.1907854 0.2314289 0.2773626 0.3113681 0.3134566 0.3228917 0.3683862 0.3769801 0.4526795 0.4597883 0.4793850 0.4800558 0.4858217 0.5631580 0.6019250 0.6411556 0.6805810 0.7671321 0.8305562 0.8755882 0.9127917 0.9376529 0.9736900 1.0021584 1.0238019 1.0727489 1.0900070 1.1342264 1.1511924 1.1752315 1.1975219 1.2101859 1.2481242 1.2778902 1.2865630 1.3011730 1.3367653 1.4260093 1.4595955 1.5161742 1.6239344 1.6919048 1.7063621 1.7506853 1.7864608 1.8003990 1.8239208 1.8936868 1.9246795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.33333 0.76190 258 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837984 -3.3837269 -3.3812959 -3.3812250 -3.3764536 -3.3759165 -2.0033225 -2.0032725 -2.0031898 -2.0031599 -2.0031361 -2.0030419 -2.0023299 -2.0022573 -2.0021616 -2.0021098 -1.4571203 -0.4217452 -0.3823244 -0.3523833 -0.2454343 -0.2053923 0.2353394 0.2711368 0.3068009 0.3155667 0.3259599 0.3538833 0.3892813 0.4440019 0.4614029 0.4617912 0.4623351 0.4701883 0.5609898 0.6135364 0.6611520 0.6640707 0.7634224 0.8379225 0.8822073 0.9266174 0.9475102 0.9548703 0.9966217 1.0566644 1.0838427 1.0946325 1.0978287 1.1359137 1.1436835 1.2086447 1.2418376 1.2706345 1.2888966 1.2888985 1.3166221 1.3292141 1.4461258 1.5119482 1.5301162 1.6281888 1.6708971 1.6904730 1.7455819 1.8027553 1.8432589 1.8538348 1.9274048 1.9728989 1.9730450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10713.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.38095 0.76190 259 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838443 -3.3829936 -3.3820341 -3.3811881 -3.3763777 -3.3759892 -2.0033221 -2.0032972 -2.0031954 -2.0031610 -2.0030824 -2.0030248 -2.0023143 -2.0022656 -2.0021657 -2.0021036 -1.4564407 -0.4283083 -0.3781512 -0.3530353 -0.2349774 -0.2106726 0.2253736 0.2676806 0.3098530 0.3194757 0.3297576 0.3499352 0.3984637 0.4378940 0.4540489 0.4547631 0.4582248 0.4657988 0.5607994 0.6196992 0.6471958 0.6597260 0.7582128 0.8380915 0.9028420 0.9078721 0.9388958 0.9724556 0.9973592 1.0540483 1.0760522 1.0933173 1.1161201 1.1662134 1.1721084 1.2156369 1.2208102 1.2701309 1.2919510 1.2959644 1.3157823 1.3733639 1.4639644 1.4809825 1.5261193 1.6187060 1.6522042 1.7111285 1.7457443 1.8034791 1.8274377 1.8642340 1.9008229 1.9632797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.42857 0.76190 260 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839286 -3.3828619 -3.3821752 -3.3811146 -3.3762962 -3.3760671 -2.0033205 -2.0033193 -2.0031935 -2.0031698 -2.0030544 -2.0030257 -2.0023106 -2.0022771 -2.0021768 -2.0021034 -1.4557314 -0.4315009 -0.3746498 -0.3564959 -0.2276135 -0.2123291 0.2164270 0.2562386 0.3184611 0.3257374 0.3323342 0.3490763 0.4056829 0.4263649 0.4495628 0.4515541 0.4546474 0.4623702 0.5617759 0.6155924 0.6331414 0.6490525 0.7517283 0.8446391 0.8895083 0.9074916 0.9518249 0.9755067 1.0115479 1.0632984 1.0814376 1.1034493 1.1371955 1.1849877 1.1935778 1.2135733 1.2198547 1.2665296 1.2934879 1.3031250 1.3259038 1.4035626 1.4296039 1.4841338 1.5539899 1.6154396 1.6387487 1.7038822 1.7470311 1.7514474 1.8246887 1.8317333 1.9163605 1.9885058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.47619 0.76190 261 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840120 -3.3836724 -3.3813763 -3.3810405 -3.3762160 -3.3761439 -2.0033399 -2.0033227 -2.0032008 -2.0031712 -2.0030150 -2.0030087 -2.0022871 -2.0022792 -2.0021661 -2.0020911 -1.4550568 -0.4311517 -0.3723990 -0.3622595 -0.2254095 -0.2089828 0.2125583 0.2429253 0.3246453 0.3297027 0.3360646 0.3506801 0.4079126 0.4155185 0.4429779 0.4528237 0.4543139 0.4626011 0.5552474 0.6039268 0.6229223 0.6319014 0.7511405 0.8554523 0.8710460 0.9149197 0.9509035 1.0089965 1.0342966 1.0651298 1.0992660 1.1286438 1.1341850 1.1897334 1.2044222 1.2196322 1.2205627 1.2624400 1.2895072 1.3045010 1.3449520 1.3899947 1.4340708 1.5356931 1.5629700 1.6094543 1.6456063 1.6678432 1.6965135 1.7474033 1.8089402 1.8431205 1.9222285 1.9924334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 919.463 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.19048 0.52381 0.76190 262 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843952 -3.3840855 -3.3809757 -3.3806693 -3.3762115 -3.3761446 -2.0033456 -2.0033268 -2.0031962 -2.0031681 -2.0030009 -2.0029913 -2.0023073 -2.0022922 -2.0021675 -2.0020885 -1.4544734 -0.4274342 -0.3714892 -0.3699053 -0.2248947 -0.2047736 0.2150656 0.2315211 0.3251446 0.3299250 0.3405345 0.3535359 0.4049530 0.4087942 0.4354822 0.4541122 0.4606129 0.4654320 0.5425522 0.5792701 0.6150778 0.6187685 0.7593462 0.8539600 0.8890379 0.9122617 0.9644290 1.0374342 1.0432646 1.0774813 1.1129058 1.1309933 1.1517104 1.1763332 1.2064966 1.2156462 1.2273027 1.2673130 1.2824891 1.3081556 1.3414422 1.3842568 1.4851702 1.5545615 1.5642810 1.6036899 1.6404716 1.6471761 1.7145524 1.7309642 1.8041206 1.8654504 1.9146716 1.9721755 1.9837686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2086.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.57143 0.76190 263 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849641 -3.3841432 -3.3809245 -3.3801141 -3.3762645 -3.3760886 -2.0033522 -2.0033136 -2.0031788 -2.0031590 -2.0029932 -2.0029426 -2.0023152 -2.0022948 -2.0021629 -2.0020662 -1.4540257 -0.4208607 -0.3790179 -0.3715030 -0.2243403 -0.2018847 0.2225262 0.2237115 0.3216907 0.3281397 0.3429808 0.3559052 0.4001185 0.4068418 0.4293075 0.4554393 0.4659707 0.4707697 0.5317746 0.5541891 0.5985585 0.6110697 0.7785739 0.8605338 0.8994869 0.9310539 0.9736512 1.0242488 1.0612998 1.0855111 1.1147693 1.1433182 1.1577972 1.1890869 1.2011172 1.2091806 1.2212988 1.2823821 1.2855722 1.3011899 1.3185889 1.4167094 1.4980480 1.5371965 1.5694444 1.6110348 1.6255541 1.6974570 1.7270039 1.7550418 1.8089566 1.8758284 1.8903693 1.9206165 1.9413007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 699.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.61905 0.76190 264 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853276 -3.3841803 -3.3808924 -3.3797614 -3.3762986 -3.3760538 -2.0033674 -2.0033163 -2.0031878 -2.0031723 -2.0029931 -2.0029488 -2.0023382 -2.0023017 -2.0021596 -2.0020796 -1.4537451 -0.4124091 -0.3888339 -0.3718533 -0.2239172 -0.2002857 0.2188463 0.2318988 0.3166902 0.3260764 0.3432446 0.3575913 0.3970384 0.4070528 0.4244393 0.4581656 0.4670778 0.4750589 0.5266863 0.5390250 0.5800765 0.6059957 0.8024630 0.8668462 0.9064730 0.9517150 0.9768126 1.0097218 1.0570489 1.0904152 1.1231423 1.1520751 1.1592450 1.1936539 1.1977559 1.2057553 1.2161738 1.2719063 1.2925215 1.3101894 1.3374277 1.4050150 1.4759116 1.5425204 1.5757195 1.6180015 1.6633378 1.7057098 1.7691641 1.7733267 1.8196417 1.8413270 1.8688762 1.9031378 1.9273551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.33333 0.66667 0.76190 265 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854531 -3.3841936 -3.3808821 -3.3796400 -3.3763103 -3.3760427 -2.0033743 -2.0033340 -2.0031961 -2.0031802 -2.0030030 -2.0029485 -2.0023587 -2.0022922 -2.0021641 -2.0020809 -1.4536496 -0.4060343 -0.3956339 -0.3720322 -0.2237797 -0.1997658 0.2174155 0.2361631 0.3139660 0.3254387 0.3428494 0.3582977 0.3960039 0.4076920 0.4222060 0.4600392 0.4667966 0.4759817 0.5240679 0.5370486 0.5709786 0.6042065 0.8149242 0.8666993 0.9124733 0.9592056 0.9798859 0.9910231 1.0764666 1.0981938 1.1000232 1.1505685 1.1718567 1.1833741 1.1930147 1.2077201 1.2247351 1.2613590 1.2947564 1.3265174 1.3535725 1.3847550 1.4586284 1.5538527 1.5733077 1.6239566 1.6972062 1.7081071 1.7795452 1.7805792 1.7971565 1.8172332 1.8923225 1.8933127 1.9657796 1.9659426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.85714 0.14286 0.80952 266 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851087 -3.3839581 -3.3810424 -3.3799031 -3.3766269 -3.3757518 -2.0032316 -2.0032283 -2.0031711 -2.0031657 -2.0031376 -2.0030518 -2.0023160 -2.0022944 -2.0021563 -2.0021345 -1.4589798 -0.3947062 -0.3829496 -0.3676953 -0.2772075 -0.1875452 0.2255192 0.2818483 0.3094862 0.3176277 0.3287082 0.3642514 0.3794703 0.4555032 0.4597708 0.4842581 0.4848764 0.4924555 0.5595838 0.6113575 0.6438327 0.6925436 0.7585068 0.8311687 0.8751088 0.9209281 0.9322705 0.9724675 0.9764590 1.0194276 1.0843287 1.0952426 1.1126355 1.1394697 1.1830832 1.1876916 1.1991932 1.2350427 1.2783687 1.2903463 1.2926073 1.3296324 1.4297529 1.4708460 1.5266195 1.6157758 1.6740027 1.7044091 1.7227046 1.7461574 1.7854940 1.8435756 1.9214577 1.9406562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.28571 0.80952 267 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840982 -3.3840401 -3.3809780 -3.3809190 -3.3765226 -3.3758518 -2.0033296 -2.0032640 -2.0031956 -2.0031598 -2.0031519 -2.0030722 -2.0023420 -2.0022782 -2.0021807 -2.0021394 -1.4578073 -0.4129140 -0.3862951 -0.3533878 -0.2571253 -0.1993229 0.2397908 0.2728361 0.3094344 0.3134086 0.3232430 0.3597005 0.3804703 0.4472627 0.4639059 0.4699251 0.4718601 0.4739971 0.5650905 0.6006270 0.6693696 0.6749371 0.7602461 0.8409442 0.8725574 0.9353295 0.9495720 0.9590556 1.0132306 1.0382716 1.0607239 1.0970558 1.0990580 1.1123167 1.1308776 1.1983127 1.2563050 1.2683456 1.2780320 1.2837197 1.3019451 1.3218525 1.4046036 1.5312987 1.5810058 1.6337738 1.6823033 1.6850466 1.7253045 1.7820982 1.8232960 1.8564735 1.9097944 1.9286337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.33333 0.80952 268 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841453 -3.3833537 -3.3816679 -3.3808832 -3.3764512 -3.3759191 -2.0033317 -2.0032769 -2.0031965 -2.0031603 -2.0031319 -2.0030421 -2.0023203 -2.0022759 -2.0021659 -2.0021246 -1.4570192 -0.4213460 -0.3816446 -0.3539709 -0.2446942 -0.2056502 0.2334487 0.2748350 0.3023597 0.3166926 0.3253945 0.3560213 0.3891793 0.4423862 0.4604014 0.4618361 0.4640296 0.4688599 0.5598098 0.6097415 0.6534852 0.6677982 0.7663586 0.8468193 0.8859173 0.9271400 0.9307248 0.9740063 1.0056616 1.0476249 1.0608250 1.0739101 1.1203052 1.1401838 1.1534668 1.2078017 1.2416119 1.2740314 1.2881036 1.2894515 1.3179050 1.3322305 1.4460493 1.5105080 1.5252440 1.6385832 1.6784263 1.7094610 1.7436394 1.7880688 1.8475364 1.8545289 1.9227021 1.9397456 1.9904332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2171.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.38095 0.80952 269 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842298 -3.3825542 -3.3824776 -3.3808114 -3.3763702 -3.3759956 -2.0033217 -2.0033024 -2.0032017 -2.0031749 -2.0030788 -2.0030251 -2.0023247 -2.0022855 -2.0021626 -2.0021152 -1.4561477 -0.4268039 -0.3770706 -0.3573368 -0.2327005 -0.2107545 0.2219595 0.2659920 0.3072199 0.3224460 0.3300932 0.3541622 0.3972798 0.4323021 0.4540426 0.4553233 0.4612597 0.4634514 0.5593484 0.6089494 0.6364026 0.6583941 0.7632642 0.8480418 0.8977727 0.9197396 0.9301957 0.9725814 1.0102134 1.0437462 1.0627605 1.0944686 1.1441350 1.1699154 1.1918921 1.2139741 1.2205268 1.2756894 1.2915987 1.2996998 1.3251656 1.3756378 1.4549150 1.4734745 1.5070478 1.6317559 1.6650682 1.7213963 1.7601776 1.7906436 1.8306603 1.8519432 1.9066352 1.9616820 1.9934354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 1345.120 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 1.14286 0.42857 0.80952 270 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843162 -3.3833081 -3.3817373 -3.3807380 -3.3762884 -3.3760732 -2.0033304 -2.0033258 -2.0031976 -2.0031818 -2.0030396 -2.0030164 -2.0023168 -2.0022895 -2.0021754 -2.0021029 -1.4552738 -0.4289118 -0.3733531 -0.3628267 -0.2238553 -0.2126432 0.2130557 0.2497461 0.3176381 0.3288899 0.3350134 0.3536236 0.4023842 0.4209061 0.4453049 0.4532424 0.4574478 0.4630140 0.5556420 0.6001855 0.6251821 0.6405288 0.7604134 0.8503830 0.8797113 0.9158920 0.9504144 0.9965743 1.0162249 1.0495606 1.0816473 1.1290816 1.1543222 1.1875405 1.2050204 1.2156801 1.2204523 1.2746234 1.2920434 1.3073625 1.3426264 1.4043943 1.4180358 1.4829526 1.5344233 1.6318387 1.6481068 1.7004194 1.7424678 1.7773775 1.8173706 1.8286320 1.9240661 1.9879171 1.9978754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2397.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 704.329 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.47619 0.80952 271 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843958 -3.3840849 -3.3809756 -3.3806682 -3.3762115 -3.3761451 -2.0033496 -2.0033216 -2.0031866 -2.0031685 -2.0029931 -2.0029804 -2.0022975 -2.0022708 -2.0021595 -2.0020773 -1.4544744 -0.4276576 -0.3709421 -0.3699378 -0.2206938 -0.2095470 0.2100070 0.2345876 0.3250402 0.3303057 0.3403222 0.3559509 0.4028198 0.4117324 0.4362423 0.4535116 0.4572985 0.4653282 0.5444746 0.5824287 0.6179028 0.6197587 0.7650186 0.8546924 0.8799646 0.9055570 0.9642599 1.0278068 1.0432927 1.0643264 1.1122100 1.1339614 1.1550343 1.1878911 1.2079622 1.2170108 1.2254615 1.2767975 1.2861678 1.3101560 1.3578858 1.3753449 1.4601977 1.5411737 1.5510273 1.6145144 1.6563346 1.6781482 1.6875610 1.7483185 1.8164803 1.8488080 1.9216003 1.9847261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2236.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.52381 0.80952 272 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847393 -3.3844632 -3.3806109 -3.3803388 -3.3762058 -3.3761470 -2.0033785 -2.0033218 -2.0031795 -2.0031668 -2.0029734 -2.0029423 -2.0022997 -2.0022854 -2.0021554 -2.0020697 -1.4538154 -0.4233576 -0.3782754 -0.3697940 -0.2197395 -0.2056015 0.2133256 0.2228465 0.3264815 0.3288449 0.3437489 0.3598409 0.4004179 0.4064558 0.4286350 0.4518184 0.4644056 0.4680127 0.5309974 0.5574376 0.6034343 0.6066954 0.7813475 0.8610479 0.8921607 0.9143059 0.9661826 1.0398162 1.0755014 1.0851992 1.1182401 1.1370315 1.1573354 1.1844265 1.2066564 1.2117520 1.2237862 1.2850445 1.2887287 1.3130576 1.3216708 1.4140660 1.5079254 1.5537856 1.5780740 1.6108623 1.6405981 1.6572665 1.7096606 1.7300852 1.8133692 1.8724159 1.8930014 1.9587560 1.9758300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.57143 0.80952 273 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852110 -3.3845124 -3.3805689 -3.3798810 -3.3762498 -3.3761002 -2.0033857 -2.0033198 -2.0031747 -2.0031621 -2.0029678 -2.0029331 -2.0023306 -2.0023024 -2.0021584 -2.0020696 -1.4533476 -0.4166549 -0.3873947 -0.3694856 -0.2189740 -0.2031501 0.2151224 0.2208262 0.3220135 0.3276291 0.3454048 0.3627081 0.3979556 0.4050895 0.4228458 0.4532980 0.4667976 0.4731639 0.5208173 0.5350530 0.5858231 0.5982955 0.8051835 0.8718803 0.8989345 0.9449632 0.9650802 1.0265438 1.0716320 1.0955924 1.1250122 1.1538079 1.1594952 1.1960660 1.2021021 1.2066434 1.2114847 1.2779657 1.2927769 1.3133109 1.3421130 1.4311346 1.5100329 1.5528992 1.5702930 1.6192857 1.6494443 1.6927536 1.7320169 1.7554897 1.8150554 1.8624350 1.8739046 1.9149944 1.9427805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.33333 0.61905 0.80952 274 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854589 -3.3845380 -3.3805473 -3.3796417 -3.3762727 -3.3760757 -2.0033805 -2.0033246 -2.0031763 -2.0031563 -2.0029812 -2.0029434 -2.0023688 -2.0022912 -2.0021656 -2.0020746 -1.4531052 -0.4088906 -0.3962603 -0.3694967 -0.2185416 -0.2020333 0.2114107 0.2273620 0.3183752 0.3251829 0.3462773 0.3639704 0.3966219 0.4057582 0.4191369 0.4577469 0.4646540 0.4763579 0.5148314 0.5243099 0.5729313 0.5944003 0.8219319 0.8836162 0.9083446 0.9584669 0.9736501 1.0026742 1.0617017 1.1045087 1.1170295 1.1586126 1.1743009 1.1897582 1.2012895 1.2085479 1.2136209 1.2590413 1.2967896 1.3373806 1.3738412 1.4117487 1.4842293 1.5565618 1.5684215 1.6226965 1.6906032 1.6999522 1.7767130 1.7803238 1.8054126 1.8357081 1.8669069 1.9019149 1.9313248 1.9840749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2286.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.750 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.23810 0.85714 275 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843625 -3.3843177 -3.3806938 -3.3806497 -3.3765840 -3.3757948 -2.0033089 -2.0032439 -2.0031947 -2.0031763 -2.0031713 -2.0030929 -2.0023479 -2.0023042 -2.0021887 -2.0021505 -1.4585399 -0.4027544 -0.3901778 -0.3544572 -0.2697230 -0.1929766 0.2345413 0.2782340 0.3104087 0.3120463 0.3300882 0.3649351 0.3725209 0.4506753 0.4631253 0.4775694 0.4800425 0.4814977 0.5753497 0.5869250 0.6808203 0.6860658 0.7447435 0.8418051 0.8705049 0.9230805 0.9594953 0.9710891 1.0197137 1.0201975 1.0490008 1.0774193 1.0929626 1.1197926 1.1423687 1.1857382 1.2428337 1.2565841 1.2776940 1.2819983 1.2940301 1.3301573 1.3702222 1.5465853 1.6233577 1.6243795 1.6616123 1.6793705 1.7043954 1.7674510 1.7856464 1.8700366 1.9071387 1.9175001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2257.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.083 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.28571 0.85714 276 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844097 -3.3836949 -3.3813211 -3.3806142 -3.3765189 -3.3758551 -2.0033263 -2.0032693 -2.0031951 -2.0031634 -2.0031567 -2.0030786 -2.0023452 -2.0022854 -2.0021859 -2.0021342 -1.4577050 -0.4125566 -0.3855628 -0.3550822 -0.2566046 -0.1992077 0.2380911 0.2755862 0.3062123 0.3148179 0.3214764 0.3620171 0.3805044 0.4467008 0.4625448 0.4697674 0.4711019 0.4744031 0.5651265 0.5967712 0.6629887 0.6771873 0.7635791 0.8524237 0.8727181 0.9238790 0.9469179 0.9752850 1.0137179 1.0376291 1.0450813 1.0789762 1.0982474 1.1288861 1.1449730 1.1968653 1.2567200 1.2696089 1.2760189 1.2847760 1.3047263 1.3250037 1.4034632 1.5296622 1.5658908 1.6459866 1.6876094 1.7042297 1.7332410 1.7730339 1.8197434 1.8629165 1.8903901 1.9247890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2071.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 712.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.33333 0.85714 277 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844909 -3.3829310 -3.3820936 -3.3805463 -3.3764417 -3.3759278 -2.0033297 -2.0032954 -2.0032018 -2.0031761 -2.0031190 -2.0030346 -2.0023229 -2.0022956 -2.0021770 -2.0021309 -1.4567233 -0.4199645 -0.3803955 -0.3584966 -0.2426925 -0.2052184 0.2287036 0.2766853 0.2964366 0.3201181 0.3259220 0.3602137 0.3887166 0.4384879 0.4573424 0.4621122 0.4654034 0.4685667 0.5613281 0.5984676 0.6435861 0.6673968 0.7713174 0.8568559 0.8952875 0.9071809 0.9327042 0.9752108 1.0057686 1.0292591 1.0589168 1.0882498 1.1367021 1.1557220 1.1771956 1.2053451 1.2409103 1.2788461 1.2874393 1.2915628 1.3247112 1.3387754 1.4419254 1.4920628 1.5006315 1.6473124 1.6920276 1.7276823 1.7474557 1.7927496 1.8465575 1.8671105 1.9043726 1.9190408 1.9915611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.38095 0.85714 278 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845781 -3.3829246 -3.3821141 -3.3804726 -3.3763579 -3.3760045 -2.0033173 -2.0033033 -2.0031792 -2.0031719 -2.0030623 -2.0030164 -2.0023084 -2.0022970 -2.0021542 -2.0021032 -1.4556869 -0.4243426 -0.3755661 -0.3638837 -0.2299442 -0.2097749 0.2165759 0.2588630 0.3076197 0.3271143 0.3329060 0.3579108 0.3955594 0.4272286 0.4486499 0.4568744 0.4595189 0.4668034 0.5585834 0.5930236 0.6295077 0.6514026 0.7703708 0.8498336 0.8895320 0.9155600 0.9386739 0.9745613 1.0035753 1.0398381 1.0775612 1.1295627 1.1662887 1.1735303 1.2092218 1.2138608 1.2203611 1.2827545 1.2911837 1.3076955 1.3401713 1.3796035 1.4362772 1.4602808 1.4848419 1.6464944 1.6708782 1.7071218 1.7801481 1.8012138 1.8436490 1.8473089 1.9136632 1.9536745 1.9802413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2206.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1004.604 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.19048 0.42857 0.85714 279 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846631 -3.3837380 -3.3813167 -3.3804016 -3.3762764 -3.3760800 -2.0033320 -2.0033061 -2.0031770 -2.0031645 -2.0029957 -2.0029831 -2.0022960 -2.0022797 -2.0021403 -2.0020803 -1.4546893 -0.4254973 -0.3717748 -0.3706215 -0.2201185 -0.2118866 0.2085152 0.2397414 0.3193538 0.3326913 0.3392752 0.3575427 0.3989367 0.4166494 0.4385270 0.4532277 0.4563787 0.4678863 0.5497352 0.5818256 0.6212665 0.6271702 0.7716932 0.8511672 0.8805408 0.9004925 0.9514141 1.0047170 1.0289329 1.0624850 1.1024254 1.1603535 1.1680853 1.1898863 1.2071184 1.2170610 1.2254310 1.2855760 1.2891240 1.3144657 1.3652466 1.3798100 1.4293313 1.4844651 1.5133097 1.6298783 1.6606656 1.7021813 1.7453437 1.7731185 1.8329954 1.8463757 1.9349206 1.9682595 1.9975126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2226.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 692.591 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.47619 0.85714 280 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847390 -3.3844643 -3.3806112 -3.3803383 -3.3762058 -3.3761472 -2.0033730 -2.0033224 -2.0031767 -2.0031647 -2.0029692 -2.0029394 -2.0023068 -2.0022929 -2.0021502 -2.0020725 -1.4538164 -0.4235743 -0.3783098 -0.3692957 -0.2154355 -0.2101290 0.2069183 0.2239883 0.3266375 0.3315396 0.3443271 0.3620740 0.3985159 0.4090518 0.4293967 0.4485597 0.4610016 0.4694656 0.5357746 0.5629133 0.6046415 0.6099411 0.7834671 0.8606300 0.8824561 0.9020786 0.9474284 1.0371247 1.0731396 1.0879931 1.1286501 1.1380996 1.1753265 1.1901855 1.2074768 1.2128976 1.2250045 1.2851575 1.2940341 1.3205722 1.3322086 1.4045109 1.4810572 1.5299576 1.5522836 1.6039252 1.6761932 1.6858303 1.6941887 1.7395411 1.8297323 1.8620016 1.9068316 1.9836158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 687.283 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.52381 0.85714 281 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850340 -3.3847987 -3.3802894 -3.3800586 -3.3761998 -3.3761492 -2.0033876 -2.0033324 -2.0031745 -2.0031645 -2.0029551 -2.0029322 -2.0023472 -2.0023256 -2.0021609 -2.0020737 -1.4531397 -0.4190209 -0.3865649 -0.3680264 -0.2141191 -0.2068330 0.2111074 0.2128203 0.3259627 0.3290671 0.3475495 0.3675994 0.3966863 0.4058524 0.4223571 0.4472251 0.4675557 0.4707214 0.5217872 0.5379777 0.5909376 0.5937738 0.8049664 0.8700808 0.8931154 0.9255524 0.9457653 1.0464878 1.0969879 1.1093749 1.1259113 1.1345792 1.1698344 1.1958491 1.2066573 1.2084847 1.2160946 1.2856347 1.2913116 1.3179418 1.3435956 1.4377155 1.5185176 1.5376746 1.5864445 1.6257082 1.6412515 1.6733522 1.7099956 1.7386390 1.8201002 1.8641559 1.8844317 1.9540894 1.9740806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2086.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.33333 0.57143 0.85714 282 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853976 -3.3848369 -3.3802570 -3.3797066 -3.3762338 -3.3761126 -2.0033862 -2.0033201 -2.0031725 -2.0031563 -2.0029561 -2.0029259 -2.0023680 -2.0023057 -2.0021682 -2.0020699 -1.4527122 -0.4125915 -0.3949801 -0.3675354 -0.2133614 -0.2049334 0.2058043 0.2182114 0.3216167 0.3260420 0.3498832 0.3704713 0.3953047 0.4065033 0.4174833 0.4511291 0.4672276 0.4750430 0.5103800 0.5184965 0.5770138 0.5865377 0.8212224 0.8882511 0.9048349 0.9426159 0.9662226 1.0212741 1.0685840 1.1180761 1.1304214 1.1568891 1.1736277 1.1986588 1.2010146 1.2087950 1.2123807 1.2610197 1.2966993 1.3431583 1.3816595 1.4392412 1.5138968 1.5328203 1.5831112 1.6265137 1.6751999 1.6852058 1.7448556 1.7689880 1.8139559 1.8418116 1.8779710 1.9177302 1.9421456 1.9935848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 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) : 0.5 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.38095 0.61905 0.85714 283 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855241 -3.3848503 -3.3802457 -3.3795847 -3.3762447 -3.3761009 -2.0033803 -2.0033223 -2.0031717 -2.0031562 -2.0029615 -2.0029386 -2.0023892 -2.0022747 -2.0021740 -2.0020700 -1.4525660 -0.4070707 -0.4011151 -0.3674245 -0.2131068 -0.2043372 0.2035868 0.2216316 0.3197596 0.3239748 0.3508392 0.3711190 0.3948269 0.4075286 0.4154806 0.4592965 0.4604055 0.4773656 0.5046088 0.5127017 0.5711145 0.5846654 0.8254572 0.9060076 0.9066505 0.9480308 0.9853681 1.0015434 1.0503721 1.1111818 1.1338901 1.1680399 1.1846538 1.1917789 1.2039000 1.2072450 1.2120092 1.2496267 1.2989198 1.3607151 1.4100084 1.4263602 1.4938840 1.5288701 1.5843384 1.6273168 1.6879183 1.6966736 1.7846604 1.7909015 1.8023579 1.8337369 1.8685928 1.9054633 1.9138293 1.9777034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.19048 0.90476 284 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845851 -3.3845542 -3.3804490 -3.3804197 -3.3766353 -3.3757463 -2.0032858 -2.0032070 -2.0031764 -2.0031761 -2.0031679 -2.0030959 -2.0023155 -2.0022804 -2.0021749 -2.0021457 -1.4592530 -0.3945855 -0.3908958 -0.3554959 -0.2822134 -0.1871896 0.2237296 0.2876255 0.3069479 0.3113662 0.3438430 0.3654972 0.3695131 0.4537955 0.4607352 0.4842731 0.4880077 0.4906820 0.5739609 0.5897093 0.6935462 0.6970153 0.7258055 0.8452265 0.8661201 0.9037002 0.9632994 0.9786848 0.9799693 1.0263704 1.0524496 1.0767183 1.0983856 1.1388691 1.1586040 1.1720972 1.2211290 1.2380865 1.2710032 1.2844662 1.2971779 1.3427784 1.3508331 1.5505263 1.6083540 1.6271220 1.6327017 1.6599996 1.6980096 1.7329765 1.7635584 1.9015503 1.9273991 1.9356030 1.9987038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.083 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.23810 0.90476 285 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846309 -3.3840091 -3.3810002 -3.3803851 -3.3765787 -3.3757988 -2.0033017 -2.0032448 -2.0031924 -2.0031715 -2.0031571 -2.0030886 -2.0023338 -2.0023009 -2.0021856 -2.0021436 -1.4584364 -0.4024073 -0.3895035 -0.3562675 -0.2690482 -0.1927984 0.2341342 0.2785554 0.3102246 0.3138831 0.3253355 0.3675559 0.3726535 0.4507305 0.4620300 0.4772537 0.4779106 0.4826072 0.5761222 0.5836959 0.6727327 0.6878868 0.7504565 0.8522154 0.8692552 0.9166940 0.9554628 0.9776301 1.0153333 1.0238919 1.0429068 1.0733485 1.0970164 1.1164043 1.1572572 1.1839129 1.2460666 1.2542794 1.2793462 1.2821266 1.2949889 1.3324929 1.3715726 1.5428744 1.5869138 1.6404373 1.6855410 1.6949425 1.7096614 1.7656253 1.7821079 1.8667376 1.8821927 1.9378132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2377.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.28571 0.90476 286 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847074 -3.3832984 -3.3817190 -3.3803231 -3.3765067 -3.3758659 -2.0033102 -2.0032860 -2.0031867 -2.0031752 -2.0031386 -2.0030596 -2.0023139 -2.0022844 -2.0021733 -2.0021284 -1.4574057 -0.4113528 -0.3841940 -0.3598606 -0.2542119 -0.1988720 0.2337978 0.2795514 0.2974634 0.3184343 0.3211924 0.3664558 0.3805279 0.4445917 0.4597184 0.4690972 0.4693963 0.4756228 0.5683299 0.5871271 0.6509141 0.6771292 0.7711397 0.8686374 0.8729493 0.9077880 0.9373734 0.9799112 0.9995175 1.0258908 1.0631798 1.0852911 1.1042548 1.1580956 1.1660219 1.1943367 1.2569001 1.2674541 1.2771084 1.2867575 1.3124467 1.3342026 1.4012042 1.5099859 1.5284303 1.6545996 1.6973171 1.7394204 1.7490515 1.7725055 1.8237687 1.8575475 1.8766884 1.9055925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 686.228 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.33333 0.90476 287 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847933 -3.3825311 -3.3825001 -3.3802523 -3.3764254 -3.3759410 -2.0033137 -2.0033034 -2.0031908 -2.0031742 -2.0030845 -2.0030201 -2.0023129 -2.0022745 -2.0021652 -2.0021097 -1.4562580 -0.4177145 -0.3786702 -0.3653107 -0.2396883 -0.2041784 0.2219783 0.2699131 0.2964275 0.3254745 0.3290111 0.3635935 0.3880928 0.4343718 0.4524202 0.4619216 0.4624862 0.4715641 0.5643870 0.5847169 0.6341042 0.6628659 0.7784678 0.8560048 0.8895524 0.9075201 0.9294905 0.9588326 0.9993139 1.0315398 1.0881449 1.1248268 1.1440020 1.1739402 1.1999570 1.2044909 1.2405915 1.2848825 1.2871728 1.2978108 1.3362435 1.3490518 1.4331293 1.4641453 1.4697711 1.6594151 1.6956899 1.7049089 1.7817344 1.8126956 1.8619813 1.8683878 1.8806369 1.9278137 1.9871929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2086.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.38095 0.90476 288 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848816 -3.3833640 -3.3816837 -3.3801807 -3.3763422 -3.3760176 -2.0033238 -2.0033073 -2.0031776 -2.0031688 -2.0030243 -2.0029916 -2.0023008 -2.0022771 -2.0021555 -2.0020921 -1.4550982 -0.4211020 -0.3737584 -0.3718891 -0.2271070 -0.2077760 0.2102757 0.2470135 0.3112412 0.3332368 0.3374302 0.3601095 0.3937238 0.4230311 0.4420526 0.4541004 0.4584641 0.4710492 0.5573559 0.5781293 0.6242232 0.6396136 0.7792835 0.8477116 0.8867981 0.8969096 0.9312648 0.9694239 1.0288635 1.0551444 1.1091940 1.1687651 1.1763411 1.1811997 1.2112085 1.2195179 1.2249202 1.2882214 1.2924044 1.3195143 1.3585800 1.3842185 1.4120337 1.4478492 1.4633888 1.6435668 1.6696342 1.7128284 1.7906802 1.8026817 1.8419217 1.8844211 1.9215994 1.9496745 1.9697374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2196.763 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 683.437 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.367 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.42857 0.90476 289 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849637 -3.3841437 -3.3809248 -3.3801139 -3.3762638 -3.3760894 -2.0033555 -2.0033057 -2.0031746 -2.0031645 -2.0029851 -2.0029708 -2.0022958 -2.0022858 -2.0021381 -2.0020747 -1.4540288 -0.4215040 -0.3791137 -0.3700016 -0.2176065 -0.2093409 0.2039340 0.2272712 0.3222415 0.3366939 0.3436457 0.3621185 0.3959320 0.4133124 0.4316495 0.4468702 0.4590254 0.4719813 0.5441992 0.5670836 0.6105222 0.6146343 0.7857155 0.8566503 0.8757317 0.8961503 0.9261309 1.0081158 1.0674993 1.0901217 1.1298755 1.1686018 1.1911126 1.1995793 1.2042178 1.2170406 1.2256634 1.2842522 1.2991714 1.3252874 1.3510688 1.3922658 1.4428506 1.4863383 1.4924198 1.6075247 1.6847218 1.7177937 1.7524403 1.7558674 1.8487517 1.8663913 1.9286833 1.9639212 1.9906551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5125.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2050.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 695.021 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.367 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.47619 0.90476 290 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850332 -3.3847997 -3.3802893 -3.3800579 -3.3761989 -3.3761497 -2.0033807 -2.0033195 -2.0031713 -2.0031660 -2.0029539 -2.0029287 -2.0023077 -2.0022987 -2.0021362 -2.0020667 -1.4531406 -0.4192194 -0.3865924 -0.3676068 -0.2114642 -0.2093526 0.2042983 0.2120385 0.3268771 0.3323559 0.3488141 0.3704079 0.3953932 0.4073340 0.4231863 0.4421331 0.4638398 0.4729149 0.5285639 0.5464862 0.5893738 0.5989328 0.8025021 0.8666617 0.8855554 0.9049124 0.9286237 1.0410979 1.1047210 1.1180304 1.1405591 1.1449748 1.1803607 1.1987315 1.2067851 1.2144844 1.2223705 1.2869720 1.2967251 1.3250606 1.3438141 1.4276769 1.4912360 1.5101178 1.5644271 1.5902767 1.6868583 1.6998945 1.7106550 1.7394533 1.8390018 1.8642247 1.8924030 1.9824368 1.9970579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 682.182 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.33333 0.52381 0.90476 291 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852724 -3.3850842 -3.3800180 -3.3798328 -3.3761935 -3.3761526 -2.0034160 -2.0033369 -2.0031709 -2.0031660 -2.0029453 -2.0029288 -2.0023692 -2.0023534 -2.0021577 -2.0020830 -1.4525065 -0.4147996 -0.3940808 -0.3663452 -0.2089328 -0.2079197 0.2017171 0.2097003 0.3243064 0.3276735 0.3526745 0.3766701 0.3942637 0.4069537 0.4170523 0.4427308 0.4702974 0.4726649 0.5135273 0.5204593 0.5801626 0.5825998 0.8161971 0.8844003 0.8965977 0.9266684 0.9483888 1.0447686 1.0905272 1.1236448 1.1452207 1.1507026 1.1748505 1.1994673 1.2019481 1.2140694 1.2198710 1.2662050 1.2943044 1.3474574 1.3808126 1.4467255 1.5045822 1.5343545 1.5919847 1.6387248 1.6460728 1.6723344 1.7275198 1.7585119 1.8248870 1.8391470 1.8948413 1.9557270 1.9693949 1.9986679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) : 0.6 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.38095 0.57143 0.90476 292 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855205 -3.3851102 -3.3799970 -3.3795932 -3.3762161 -3.3761280 -2.0033822 -2.0033379 -2.0031771 -2.0031647 -2.0029437 -2.0029219 -2.0023930 -2.0023508 -2.0021667 -2.0020763 -1.4521767 -0.4091000 -0.4011564 -0.3658460 -0.2086585 -0.2063138 0.1966144 0.2150804 0.3209169 0.3238384 0.3549429 0.3783928 0.3936267 0.4093424 0.4134427 0.4518241 0.4654882 0.4769654 0.4989333 0.5068905 0.5724496 0.5770639 0.8197469 0.8940465 0.9179062 0.9462214 0.9837074 1.0158020 1.0488604 1.1176455 1.1588429 1.1696311 1.1805713 1.1937926 1.2056292 1.2115879 1.2147367 1.2470405 1.2989281 1.3715553 1.4282166 1.4468086 1.4990370 1.5185651 1.5982561 1.6262101 1.6749157 1.6846682 1.7623778 1.7870717 1.8103802 1.8225889 1.8908520 1.9223767 1.9229638 1.9809560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.14286 0.95238 293 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847598 -3.3847434 -3.3802520 -3.3802357 -3.3766774 -3.3757065 -2.0032269 -2.0031886 -2.0031671 -2.0031612 -2.0031351 -2.0030607 -2.0022683 -2.0022316 -2.0021429 -2.0021284 -1.4598838 -0.3971942 -0.3801167 -0.3564129 -0.2939045 -0.1824777 0.2127189 0.2971609 0.3033785 0.3111901 0.3574495 0.3597549 0.3730999 0.4561149 0.4581028 0.4896978 0.4972654 0.4993647 0.5623056 0.6046306 0.7057228 0.7059516 0.7133252 0.8426289 0.8655606 0.8806674 0.9416812 0.9653257 0.9781328 1.0130223 1.0621460 1.1094628 1.1157960 1.1551179 1.1584460 1.1740439 1.2030685 1.2173394 1.2623157 1.2762327 1.3012996 1.3509966 1.3598732 1.5412742 1.5946129 1.5953730 1.6049072 1.6369952 1.6809361 1.6870233 1.7904489 1.9235250 1.9530472 1.9706937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2387.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 718.829 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.19048 0.95238 294 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848043 -3.3842898 -3.3807124 -3.3802038 -3.3766300 -3.3757507 -2.0032763 -2.0032116 -2.0031839 -2.0031681 -2.0031506 -2.0030931 -2.0023141 -2.0022876 -2.0021711 -2.0021405 -1.4591482 -0.3935052 -0.3911344 -0.3574163 -0.2811118 -0.1871656 0.2243026 0.2864222 0.3071750 0.3133552 0.3383828 0.3658028 0.3723356 0.4541031 0.4601451 0.4838012 0.4858702 0.4912090 0.5715533 0.5909646 0.6799889 0.6990975 0.7366255 0.8493518 0.8698712 0.8989806 0.9568658 0.9797957 0.9820941 1.0371386 1.0457857 1.0656245 1.1188149 1.1229130 1.1644243 1.1747139 1.2264015 1.2340377 1.2738896 1.2862484 1.2941605 1.3350042 1.3644634 1.5440557 1.5791101 1.6243837 1.6682416 1.6717234 1.7016159 1.7363702 1.7608970 1.8900370 1.9103490 1.9677976 1.9834644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2071.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.23810 0.95238 295 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848737 -3.3836478 -3.3813625 -3.3801483 -3.3765650 -3.3758110 -2.0032936 -2.0032705 -2.0031801 -2.0031689 -2.0031386 -2.0030806 -2.0023182 -2.0022475 -2.0021774 -2.0021215 -1.4581334 -0.4014708 -0.3881026 -0.3612741 -0.2658846 -0.1928870 0.2331240 0.2782801 0.3089562 0.3164709 0.3185632 0.3721791 0.3730769 0.4500146 0.4602516 0.4750175 0.4763305 0.4826369 0.5760836 0.5802522 0.6560492 0.6877507 0.7636780 0.8560198 0.8789526 0.9062353 0.9357244 0.9855042 0.9980639 1.0357515 1.0407254 1.0874106 1.0964628 1.1461572 1.1671044 1.1866708 1.2426268 1.2562317 1.2792330 1.2834583 1.3022745 1.3362931 1.3798543 1.5218491 1.5396129 1.6471095 1.7058649 1.7276152 1.7458393 1.7609453 1.7822287 1.8339310 1.8841794 1.9213782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.28571 0.95238 296 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849568 -3.3828858 -3.3821372 -3.3800820 -3.3764871 -3.3758828 -2.0032986 -2.0032947 -2.0031876 -2.0031736 -2.0031073 -2.0030570 -2.0023194 -2.0022611 -2.0021747 -2.0021147 -1.4569351 -0.4094577 -0.3822816 -0.3669113 -0.2503022 -0.1984399 0.2274598 0.2821563 0.2867353 0.3229169 0.3252719 0.3696808 0.3807154 0.4417446 0.4556708 0.4661533 0.4687041 0.4759662 0.5733666 0.5763881 0.6373765 0.6743828 0.7819308 0.8650997 0.8707753 0.9069149 0.9249794 0.9589038 0.9937712 1.0367686 1.0864022 1.1155405 1.1230149 1.1726473 1.1874727 1.1977952 1.2567127 1.2623592 1.2829666 1.2893129 1.3256753 1.3442440 1.3990862 1.4809427 1.4888035 1.6619976 1.7066896 1.7186013 1.7849565 1.8038118 1.8300090 1.8427886 1.8813830 1.9018710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2236.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 1227.635 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 1.19048 0.33333 0.95238 297 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850455 -3.3829698 -3.3820692 -3.3800107 -3.3764037 -3.3759591 -2.0033143 -2.0032988 -2.0031801 -2.0031655 -2.0030382 -2.0029963 -2.0022993 -2.0022699 -2.0021521 -2.0020969 -1.4556635 -0.4148026 -0.3765902 -0.3735240 -0.2360217 -0.2027283 0.2145349 0.2564860 0.3017537 0.3322321 0.3339148 0.3647242 0.3875993 0.4305142 0.4463258 0.4569407 0.4625954 0.4735676 0.5667259 0.5731475 0.6258999 0.6540806 0.7871396 0.8497848 0.8788282 0.9035901 0.9142350 0.9427403 1.0259232 1.0525181 1.1229234 1.1525383 1.1650621 1.1790463 1.2074399 1.2182578 1.2410639 1.2819323 1.2958151 1.3105199 1.3505840 1.3607151 1.4181221 1.4356365 1.4392695 1.6563045 1.6794714 1.7180946 1.8085105 1.8153187 1.8428771 1.8805023 1.9144915 1.9534850 1.9816895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.38095 0.95238 298 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851331 -3.3837866 -3.3812740 -3.3799425 -3.3763223 -3.3760341 -2.0033425 -2.0033178 -2.0031867 -2.0031741 -2.0030232 -2.0029835 -2.0023259 -2.0022988 -2.0021505 -2.0020965 -1.4544328 -0.4173438 -0.3805236 -0.3717520 -0.2244371 -0.2050737 0.2042903 0.2331313 0.3159270 0.3400105 0.3421314 0.3616715 0.3922234 0.4193323 0.4352189 0.4475274 0.4596755 0.4737753 0.5545937 0.5676283 0.6180265 0.6236781 0.7892490 0.8496775 0.8771176 0.8919981 0.9064420 0.9719741 1.0706768 1.0809975 1.1440341 1.1816540 1.1822104 1.1990498 1.2160926 1.2251924 1.2292323 1.2810744 1.3044413 1.3322969 1.3714694 1.3821263 1.4014891 1.4385033 1.4452477 1.6129138 1.6938037 1.7304554 1.7740646 1.8207855 1.8374513 1.9087137 1.9357999 1.9544438 1.9599998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2236.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.42857 0.95238 299 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852108 -3.3845133 -3.3805699 -3.3798812 -3.3762489 -3.3761008 -2.0033741 -2.0033130 -2.0031717 -2.0031671 -2.0029798 -2.0029620 -2.0023457 -2.0023083 -2.0021366 -2.0020864 -1.4533503 -0.4172548 -0.3874657 -0.3682180 -0.2164160 -0.2054559 0.2003492 0.2141375 0.3244548 0.3377993 0.3486030 0.3696980 0.3938143 0.4104129 0.4253939 0.4396722 0.4610503 0.4747627 0.5384596 0.5567000 0.5919770 0.6051323 0.7994892 0.8640238 0.8719438 0.8912597 0.9174476 1.0088446 1.1054145 1.1179928 1.1599986 1.1720833 1.1921856 1.1997092 1.2069583 1.2167890 1.2381713 1.2807612 1.3089934 1.3346015 1.3440989 1.4082350 1.4548539 1.4663865 1.5022716 1.5842454 1.7146091 1.7297669 1.7493360 1.7604179 1.8527459 1.8770718 1.9053819 1.9672786 1.9976095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2068.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.33333 0.47619 0.95238 300 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852722 -3.3850843 -3.3800177 -3.3798325 -3.3761924 -3.3761530 -2.0033859 -2.0033272 -2.0031678 -2.0031655 -2.0029407 -2.0029277 -2.0023641 -2.0023435 -2.0021375 -2.0020810 -1.4525073 -0.4149756 -0.3940892 -0.3660219 -0.2119541 -0.2044988 0.2002108 0.2028234 0.3258849 0.3306085 0.3539617 0.3810020 0.3936370 0.4066635 0.4179187 0.4357726 0.4662478 0.4753604 0.5218073 0.5311586 0.5760581 0.5884866 0.8096041 0.8779800 0.8842474 0.9074996 0.9390507 1.0392234 1.1095265 1.1380333 1.1466472 1.1722970 1.1833312 1.1970004 1.2017469 1.2146068 1.2374828 1.2753107 1.2895964 1.3522186 1.3757600 1.4264180 1.4890478 1.5140434 1.5757972 1.5805530 1.6886570 1.6910224 1.7457579 1.7583465 1.8412155 1.8471569 1.8903702 1.9797865 1.9932335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2114.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.38095 0.52381 0.95238 301 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854492 -3.3853113 -3.3798018 -3.3796673 -3.3761874 -3.3761562 -2.0034252 -2.0033412 -2.0031832 -2.0031673 -2.0029187 -2.0029151 -2.0023904 -2.0023687 -2.0021368 -2.0020803 -1.4519730 -0.4111076 -0.4002432 -0.3649093 -0.2101528 -0.2032140 0.1918027 0.2083583 0.3224874 0.3249572 0.3574326 0.3852822 0.3933128 0.4097559 0.4128679 0.4410556 0.4727770 0.4738716 0.5015613 0.5080825 0.5712989 0.5757330 0.8113238 0.8790567 0.9148358 0.9487202 0.9608931 1.0414341 1.0638896 1.1263035 1.1636534 1.1720776 1.1831068 1.1965771 1.2070553 1.2149585 1.2266224 1.2499950 1.2973461 1.3724948 1.4271650 1.4443654 1.4969772 1.5347676 1.5908641 1.6411563 1.6533430 1.6665712 1.7441447 1.7840352 1.8116131 1.8281415 1.9052244 1.9393914 1.9647383 1.9869265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2226.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 692.591 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.716 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.42857 0.57143 0.95238 302 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855739 -3.3853250 -3.3797909 -3.3795454 -3.3761984 -3.3761429 -2.0033852 -2.0033323 -2.0031783 -2.0031584 -2.0029242 -2.0028929 -2.0023959 -2.0023542 -2.0021321 -2.0020676 -1.4517900 -0.4070489 -0.4049975 -0.3645804 -0.2097461 -0.2026404 0.1889856 0.2113210 0.3203725 0.3226533 0.3586587 0.3854530 0.3932305 0.4108460 0.4116912 0.4559605 0.4611129 0.4784354 0.4899515 0.5008399 0.5701239 0.5711686 0.8110613 0.8775853 0.9428979 0.9567250 1.0025479 1.0081864 1.0350401 1.1204675 1.1772879 1.1799583 1.1864815 1.1897705 1.2091699 1.2141575 1.2143752 1.2450097 1.3002337 1.3798874 1.4586199 1.4733725 1.4866426 1.5134799 1.6091372 1.6160798 1.6726818 1.6752238 1.7755961 1.7855649 1.7978890 1.8000811 1.9161633 1.9282156 1.9388944 1.9729998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.09524 1.00000 303 MATRIX SIZE 695 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3848901 -3.3848825 -3.3801104 -3.3801019 -3.3767090 -3.3756770 -2.0032635 -2.0031782 -2.0031699 -2.0031591 -2.0031567 -2.0030768 -2.0022902 -2.0022515 -2.0021346 -2.0021295 -1.4603774 -0.3996195 -0.3695592 -0.3571296 -0.3041161 -0.1791689 0.2039313 0.3002943 0.3051010 0.3112779 0.3553504 0.3684383 0.3757746 0.4559157 0.4574489 0.4936359 0.5067682 0.5074136 0.5522128 0.6152533 0.7083422 0.7153911 0.7163674 0.8255164 0.8593915 0.8793041 0.9109662 0.9634333 0.9775576 0.9896448 1.0869466 1.1379665 1.1438845 1.1450557 1.1597871 1.1862273 1.1922855 1.2012272 1.2507245 1.2631004 1.2961544 1.3687631 1.3802164 1.5194110 1.5634135 1.5813405 1.5841134 1.6132162 1.6422270 1.6626427 1.8344246 1.9118559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2366.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 712.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.14286 1.00000 304 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849244 -3.3845292 -3.3804655 -3.3800747 -3.3766717 -3.3757119 -2.0032378 -2.0032003 -2.0031830 -2.0031662 -2.0031597 -2.0030766 -2.0022985 -2.0022861 -2.0021718 -2.0021427 -1.4597777 -0.3965582 -0.3802503 -0.3584099 -0.2921531 -0.1827587 0.2139896 0.2950171 0.3036405 0.3131815 0.3517257 0.3601707 0.3760217 0.4563708 0.4580448 0.4890839 0.4945002 0.4999350 0.5609853 0.6060038 0.6837993 0.7085126 0.7307049 0.8412040 0.8762181 0.8767427 0.9433398 0.9560137 0.9797366 1.0250808 1.0658857 1.0829633 1.1388221 1.1429833 1.1549597 1.1801153 1.2104100 1.2122700 1.2652632 1.2771970 1.3002159 1.3355834 1.3801381 1.5313888 1.5622660 1.6071538 1.6366194 1.6393826 1.6835724 1.6968376 1.7869757 1.9235380 1.9364517 1.9781973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 700.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.19048 1.00000 305 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849857 -3.3839712 -3.3810308 -3.3800255 -3.3766139 -3.3757642 -2.0032262 -2.0032195 -2.0031738 -2.0031665 -2.0031427 -2.0030727 -2.0023183 -2.0022738 -2.0021786 -2.0021246 -1.4588416 -0.3918476 -0.3909827 -0.3625236 -0.2769267 -0.1878520 0.2264388 0.2826118 0.3092032 0.3175935 0.3263229 0.3666472 0.3767383 0.4540870 0.4595958 0.4823476 0.4823979 0.4900166 0.5665449 0.5952376 0.6581190 0.6978259 0.7552937 0.8447050 0.8860455 0.8944856 0.9379700 0.9861174 0.9891627 1.0171544 1.0565822 1.0893917 1.0994089 1.1513883 1.1532583 1.1898598 1.2222036 1.2389164 1.2798857 1.2892085 1.2918865 1.3304062 1.3870428 1.5206886 1.5378438 1.6303178 1.6979988 1.7065879 1.7263128 1.7444816 1.7539692 1.8501043 1.9130378 1.9503264 1.9984265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 931.940 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.14286 0.23810 1.00000 306 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850656 -3.3832634 -3.3817515 -3.3799646 -3.3765422 -3.3758314 -2.0032794 -2.0032674 -2.0031871 -2.0031733 -2.0031297 -2.0030653 -2.0023000 -2.0022592 -2.0021653 -2.0021178 -1.4576571 -0.4002203 -0.3860627 -0.3683662 -0.2607838 -0.1933466 0.2303770 0.2797662 0.2968029 0.3179500 0.3237275 0.3739958 0.3750797 0.4483798 0.4577069 0.4723370 0.4747464 0.4801735 0.5685228 0.5860249 0.6383040 0.6849927 0.7803002 0.8453255 0.8854293 0.9045277 0.9195778 0.9737061 0.9880050 1.0485825 1.0537448 1.1026581 1.1318084 1.1585284 1.1743421 1.1991842 1.2330874 1.2635475 1.2767941 1.2860263 1.3158472 1.3378680 1.3943227 1.4945151 1.4961148 1.6512858 1.7174185 1.7414445 1.7697109 1.7729356 1.8076339 1.8127999 1.8906935 1.8993408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.28571 1.00000 307 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851531 -3.3825655 -3.3824654 -3.3798980 -3.3764606 -3.3759063 -2.0033054 -2.0033007 -2.0031952 -2.0031731 -2.0031030 -2.0030396 -2.0023268 -2.0023102 -2.0021726 -2.0021217 -1.4563337 -0.4071864 -0.3799483 -0.3751301 -0.2453319 -0.1980927 0.2201581 0.2681415 0.2922291 0.3282812 0.3311678 0.3702032 0.3813695 0.4382878 0.4505379 0.4622178 0.4675361 0.4750583 0.5679666 0.5778301 0.6258377 0.6677180 0.7943794 0.8541627 0.8593444 0.9075542 0.9132860 0.9338500 1.0144393 1.0638426 1.1043433 1.1471624 1.1536807 1.1682549 1.2070240 1.2094464 1.2565858 1.2570167 1.2926646 1.2942572 1.3430559 1.3498389 1.3982014 1.4431405 1.4582744 1.6680331 1.6869023 1.7213736 1.7993439 1.8227438 1.8383785 1.8405331 1.9148147 1.9214048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.33333 1.00000 308 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852431 -3.3834001 -3.3816503 -3.3798282 -3.3763771 -3.3759823 -2.0033230 -2.0033222 -2.0031825 -2.0031823 -2.0030432 -2.0029970 -2.0023282 -2.0023142 -2.0021555 -2.0021017 -1.4549915 -0.4115691 -0.3821515 -0.3742950 -0.2320017 -0.2011838 0.2075658 0.2418319 0.3081164 0.3392919 0.3396309 0.3638154 0.3876089 0.4265081 0.4397215 0.4509049 0.4623101 0.4744301 0.5658570 0.5658647 0.6195345 0.6401888 0.7949190 0.8465145 0.8766195 0.8870371 0.8947323 0.9446232 1.0617612 1.0846195 1.1527197 1.1691282 1.1710257 1.1985856 1.2136634 1.2261690 1.2465127 1.2737958 1.3092736 1.3291566 1.3645401 1.3695982 1.3940285 1.4140687 1.4166732 1.6249141 1.6988922 1.7342658 1.7957982 1.8130768 1.8575388 1.8916330 1.9643289 1.9676345 1.9810197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.38095 1.00000 309 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853269 -3.3841827 -3.3808924 -3.3797613 -3.3762992 -3.3760538 -2.0033722 -2.0033145 -2.0031816 -2.0031751 -2.0029932 -2.0029612 -2.0023294 -2.0022982 -2.0021412 -2.0020794 -1.4537494 -0.4134315 -0.3888924 -0.3697355 -0.2219689 -0.2022446 0.1996335 0.2194861 0.3200992 0.3429595 0.3471275 0.3660914 0.3914352 0.4155893 0.4288310 0.4404763 0.4604667 0.4753546 0.5495480 0.5620693 0.6037287 0.6105099 0.7980115 0.8573247 0.8649199 0.8834235 0.9078268 0.9738821 1.1087197 1.1111060 1.1779890 1.1790972 1.1892233 1.2031638 1.2130289 1.2232660 1.2581781 1.2708417 1.3207807 1.3454489 1.3513906 1.3914213 1.4126976 1.4172388 1.4525273 1.5870835 1.7243242 1.7445812 1.7656858 1.8180586 1.8431832 1.9186224 1.9197993 1.9634487 1.9778028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.33333 0.42857 1.00000 310 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853985 -3.3848380 -3.3802586 -3.3797061 -3.3762322 -3.3761140 -2.0033806 -2.0033220 -2.0031728 -2.0031644 -2.0029672 -2.0029530 -2.0023667 -2.0023440 -2.0021273 -2.0020932 -1.4527145 -0.4131450 -0.3949750 -0.3665581 -0.2157087 -0.2016057 0.1983955 0.2020822 0.3253200 0.3353817 0.3536037 0.3806593 0.3927951 0.4076173 0.4201034 0.4327328 0.4628009 0.4765195 0.5316998 0.5480159 0.5742272 0.5952180 0.8040435 0.8708303 0.8745154 0.8864256 0.9369451 1.0069626 1.1252967 1.1382670 1.1737002 1.1903832 1.1917445 1.1965271 1.2011359 1.2125195 1.2603427 1.2804101 1.2907193 1.3567373 1.3685861 1.3967622 1.4592323 1.4769118 1.5189750 1.5657568 1.7130590 1.7426183 1.7728349 1.7733956 1.8410606 1.8789078 1.8817737 1.9769836 1.9917466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2096.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.38095 0.47619 1.00000 311 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854487 -3.3853120 -3.3798021 -3.3796663 -3.3761855 -3.3761576 -2.0034162 -2.0033317 -2.0031795 -2.0031641 -2.0029203 -2.0029180 -2.0023777 -2.0023623 -2.0021210 -2.0020835 -1.4519736 -0.4112684 -0.4002151 -0.3646863 -0.2126794 -0.2001952 0.1902177 0.2024131 0.3240683 0.3275909 0.3581116 0.3913306 0.3931981 0.4080108 0.4136537 0.4313800 0.4689787 0.4769743 0.5145402 0.5146293 0.5670164 0.5804529 0.8040169 0.8685720 0.9035110 0.9274856 0.9613903 1.0351851 1.0863202 1.1488903 1.1613191 1.1761178 1.1956898 1.2008703 1.2047917 1.2155294 1.2445059 1.2594632 1.2927943 1.3652960 1.4155326 1.4274696 1.4951232 1.5264296 1.5632158 1.5971263 1.6756275 1.6882033 1.7655364 1.7874846 1.8116897 1.8501130 1.8890842 1.9485478 1.9874979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2086.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.42857 0.52381 1.00000 312 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855592 -3.3854757 -3.3796452 -3.3795631 -3.3761805 -3.3761608 -2.0034340 -2.0033371 -2.0031822 -2.0031681 -2.0029035 -2.0028863 -2.0023908 -2.0023545 -2.0021236 -2.0020748 -1.4515875 -0.4083524 -0.4046112 -0.3638553 -0.2116611 -0.1991203 0.1842181 0.2070268 0.3206921 0.3230587 0.3604164 0.3914276 0.3935136 0.4098336 0.4124506 0.4458736 0.4709831 0.4769220 0.4873063 0.5011654 0.5653968 0.5721868 0.8024110 0.8655531 0.9441262 0.9690077 0.9766821 1.0313803 1.0459360 1.1271869 1.1664310 1.1815351 1.1922937 1.2065991 1.2126348 1.2144428 1.2161493 1.2538661 1.2998109 1.3663683 1.4638553 1.4757962 1.5005635 1.5281713 1.5868834 1.6325129 1.6580781 1.6663431 1.7503714 1.7835422 1.8033930 1.8039380 1.9272014 1.9382108 1.9776103 1.9826426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 255.813 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 1.9 K= 0.19048 0.19048 0.19048 313 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851873 -3.3832502 -3.3817626 -3.3798431 -3.3765542 -3.3758190 -2.0032571 -2.0032527 -2.0032065 -2.0031727 -2.0031312 -2.0030536 -2.0023032 -2.0022866 -2.0021660 -2.0021236 -1.4577429 -0.3937556 -0.3870441 -0.3743062 -0.2615474 -0.1920276 0.2304852 0.2787380 0.2972626 0.3174941 0.3254824 0.3712484 0.3769925 0.4504354 0.4567954 0.4766777 0.4766837 0.4788207 0.5620469 0.6003237 0.6286322 0.6781914 0.7862420 0.8228645 0.8851440 0.9069834 0.9191248 0.9710622 1.0122622 1.0300324 1.0889331 1.0895069 1.1389448 1.1732995 1.1884843 1.1940338 1.2130781 1.2616245 1.2757167 1.2846801 1.3153054 1.3358652 1.4307195 1.4490087 1.4890759 1.6384953 1.6998311 1.7382694 1.7647496 1.7852270 1.8051644 1.8446015 1.8923283 1.8973014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.23810 0.23810 0.19048 314 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852768 -3.3825771 -3.3824521 -3.3797750 -3.3764726 -3.3758937 -2.0032924 -2.0032745 -2.0031903 -2.0031683 -2.0031011 -2.0030141 -2.0023056 -2.0022924 -2.0021613 -2.0021196 -1.4563596 -0.4003443 -0.3815528 -0.3810411 -0.2467186 -0.1958884 0.2212481 0.2680599 0.2906447 0.3282025 0.3322872 0.3705960 0.3794257 0.4405132 0.4479939 0.4656785 0.4693923 0.4740130 0.5626303 0.5859754 0.6216398 0.6594655 0.8106529 0.8198682 0.8652213 0.9075367 0.9155974 0.9323248 1.0347634 1.0899027 1.1037739 1.1216085 1.1660990 1.1965969 1.1972472 1.2209732 1.2262512 1.2663273 1.2891217 1.2940918 1.3415706 1.3436579 1.4066965 1.4237624 1.4568237 1.6705667 1.6831608 1.7302423 1.7697418 1.8066071 1.8524407 1.8819399 1.9006017 1.9342407 1.9966637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28571 0.28571 0.19048 315 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853676 -3.3834128 -3.3816389 -3.3797059 -3.3763891 -3.3759699 -2.0033225 -2.0033122 -2.0031892 -2.0031723 -2.0030693 -2.0030159 -2.0023286 -2.0022934 -2.0021590 -2.0021128 -1.4549551 -0.4050148 -0.3887645 -0.3749520 -0.2338042 -0.1984472 0.2087222 0.2410906 0.3066190 0.3397569 0.3401255 0.3639591 0.3858766 0.4286284 0.4363330 0.4527121 0.4637114 0.4743684 0.5605594 0.5708397 0.6169600 0.6317005 0.8070696 0.8474717 0.8547799 0.8895450 0.9012680 0.9389061 1.0769000 1.1205073 1.1438981 1.1489958 1.1993848 1.2051598 1.2055371 1.2267630 1.2455791 1.2698925 1.3081514 1.3282968 1.3509692 1.3627120 1.3690284 1.4164344 1.4329325 1.6361911 1.7097860 1.7368837 1.7610644 1.8265464 1.8434180 1.9282520 1.9654603 1.9842890 1.9860517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2418.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 687.283 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.33333 0.19048 316 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854527 -3.3841933 -3.3808815 -3.3796401 -3.3763106 -3.3760416 -2.0033532 -2.0033228 -2.0031869 -2.0031688 -2.0029886 -2.0029675 -2.0023325 -2.0023016 -2.0021429 -2.0020806 -1.4536538 -0.4074312 -0.3953242 -0.3699362 -0.2236936 -0.1994850 0.2000199 0.2180682 0.3188486 0.3439380 0.3468745 0.3669409 0.3903019 0.4173732 0.4259672 0.4406097 0.4609709 0.4757293 0.5476268 0.5647652 0.5918836 0.6105784 0.8092737 0.8480831 0.8713943 0.8738449 0.9192081 0.9609739 1.1166780 1.1434278 1.1598878 1.1870220 1.1908632 1.2082147 1.2103468 1.2368405 1.2438409 1.2883127 1.3379091 1.3450080 1.3481677 1.3622640 1.3767586 1.4381907 1.4444010 1.5977472 1.7371536 1.7551634 1.7585023 1.8149826 1.8771166 1.9028001 1.9342346 1.9729635 1.9963866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.38095 0.19048 317 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855232 -3.3848515 -3.3802474 -3.3795864 -3.3762454 -3.3761014 -2.0033962 -2.0033552 -2.0031760 -2.0031710 -2.0029721 -2.0029315 -2.0023887 -2.0023527 -2.0021498 -2.0021026 -1.4525685 -0.4080727 -0.4007126 -0.3663706 -0.2170514 -0.1990596 0.1971310 0.2000428 0.3237006 0.3375817 0.3526877 0.3837612 0.3923416 0.4081068 0.4187524 0.4312392 0.4622169 0.4772102 0.5295011 0.5523443 0.5635245 0.5946546 0.8088496 0.8566883 0.8687697 0.9005820 0.9614417 0.9791851 1.1201856 1.1632326 1.1705982 1.1810446 1.2014923 1.2049106 1.2091382 1.2257292 1.2468998 1.2785285 1.3301262 1.3441415 1.3661500 1.3986740 1.4227119 1.4739090 1.5027724 1.5799060 1.7075586 1.7749910 1.7996278 1.8088050 1.8167342 1.8800203 1.9057680 1.9548730 1.9575015 1.9963839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.42857 0.19048 318 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855747 -3.3853252 -3.3797920 -3.3795465 -3.3761983 -3.3761449 -2.0034189 -2.0033678 -2.0031845 -2.0031708 -2.0029370 -2.0029182 -2.0023969 -2.0023805 -2.0021479 -2.0020929 -1.4517910 -0.4077348 -0.4045295 -0.3642207 -0.2139838 -0.1974703 0.1876889 0.1988303 0.3220808 0.3316284 0.3565673 0.3931341 0.4016230 0.4023639 0.4141733 0.4287105 0.4678736 0.4783970 0.5117549 0.5134895 0.5628736 0.5797791 0.8055879 0.8646834 0.8810960 0.9468603 0.9840207 1.0087238 1.0870533 1.1675655 1.1765579 1.1818876 1.1844010 1.2065909 1.2132970 1.2210327 1.2413550 1.2477374 1.3266660 1.3433240 1.4056344 1.4493863 1.4807247 1.5059914 1.5746265 1.5810082 1.6776555 1.7218210 1.7788157 1.7867132 1.8367357 1.8494391 1.8757524 1.9406814 1.9504530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 776.375 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.47619 0.47619 0.19048 319 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856010 -3.3855724 -3.3795521 -3.3795270 -3.3761743 -3.3761672 -2.0034147 -2.0034061 -2.0031755 -2.0031741 -2.0028809 -2.0028758 -2.0024230 -2.0023653 -2.0021784 -2.0020679 -1.4513857 -0.4072784 -0.4065054 -0.3632454 -0.2131942 -0.1960079 0.1814166 0.2014802 0.3201257 0.3271259 0.3584158 0.3940488 0.3983193 0.4073217 0.4132536 0.4446962 0.4766102 0.4783838 0.4790400 0.4968742 0.5625600 0.5715784 0.8030874 0.8623424 0.9156814 0.9576198 1.0030958 1.0514120 1.0541045 1.1349263 1.1654495 1.1883095 1.1893057 1.2003973 1.2161531 1.2170520 1.2252116 1.2466965 1.3286720 1.3439544 1.4471989 1.4668683 1.5346567 1.5437436 1.5817961 1.6370998 1.6485830 1.6616262 1.7525626 1.7748692 1.7919627 1.8138946 1.9286040 1.9553414 1.9639625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2257.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 792.068 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.083 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.19048 320 MATRIX SIZE 697 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3849963 -3.3799918 -3.3799918 -3.3767348 -3.3756563 -2.0032204 -2.0032204 -2.0031844 -2.0031611 -2.0031611 -2.0031263 -2.0022980 -2.0022289 -2.0021791 -2.0021258 -1.4607970 -0.4038772 -0.3577381 -0.3577381 -0.3107503 -0.1794092 0.1995811 0.2963125 0.3106741 0.3106741 0.3516458 0.3788235 0.3788235 0.4555994 0.4570759 0.4968583 0.5184909 0.5184909 0.5407288 0.6222575 0.6951499 0.7238005 0.7238005 0.7972520 0.8581774 0.8803738 0.9173070 0.9611063 0.9611063 0.9782268 1.1106359 1.1271761 1.1271761 1.1670611 1.1884861 1.1884861 1.1932825 1.2047782 1.2422833 1.2422833 1.2946788 1.4178493 1.4178493 1.4516108 1.5578665 1.5618522 1.5806615 1.5935428 1.5935428 1.6581811 1.8420647 1.9526347 1.9726016 1.9726016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10808.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.23810 0.19048 0.23810 321 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852003 -3.3828614 -3.3821596 -3.3798404 -3.3765108 -3.3758588 -2.0032700 -2.0032662 -2.0032061 -2.0031668 -2.0031218 -2.0030416 -2.0023078 -2.0022957 -2.0021668 -2.0021188 -1.4570467 -0.3991512 -0.3844759 -0.3758899 -0.2529725 -0.1947567 0.2283099 0.2802879 0.2861242 0.3222556 0.3280362 0.3719009 0.3768438 0.4450109 0.4529901 0.4716567 0.4724466 0.4759534 0.5641253 0.5901510 0.6288771 0.6645260 0.7936116 0.8221838 0.8785508 0.9008493 0.9273741 0.9587803 1.0184767 1.0664100 1.0788152 1.1119138 1.1554511 1.1682950 1.2027776 1.2081560 1.2248121 1.2677709 1.2779445 1.2849398 1.3233330 1.3460216 1.4246957 1.4284641 1.4771873 1.6479793 1.6925375 1.7436940 1.7713724 1.7961944 1.8307493 1.8694838 1.8785505 1.9111145 1.9925551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10902.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2044.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28571 0.23810 0.23810 322 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852916 -3.3829944 -3.3820463 -3.3797714 -3.3764276 -3.3759353 -2.0033195 -2.0033070 -2.0031999 -2.0031705 -2.0030902 -2.0030249 -2.0023255 -2.0023106 -2.0021657 -2.0021183 -1.4556527 -0.4049311 -0.3831627 -0.3780422 -0.2394244 -0.1978348 0.2161323 0.2550737 0.2988673 0.3326399 0.3359711 0.3659854 0.3836421 0.4337977 0.4417220 0.4603787 0.4658375 0.4741771 0.5627546 0.5762937 0.6218397 0.6420996 0.8024351 0.8389103 0.8572532 0.9112814 0.9120332 0.9317690 1.0513099 1.0978256 1.1254522 1.1439802 1.1774530 1.1879833 1.2075119 1.2228654 1.2422719 1.2692709 1.2918879 1.3072553 1.3424718 1.3611204 1.3830914 1.4250321 1.4485034 1.6662557 1.6822137 1.7306951 1.7694497 1.8175347 1.8436821 1.9069552 1.9322513 1.9582647 1.9786773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.28571 0.23810 323 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853798 -3.3838119 -3.3812516 -3.3797031 -3.3763456 -3.3760098 -2.0033443 -2.0033278 -2.0031897 -2.0031698 -2.0030288 -2.0029785 -2.0023376 -2.0023037 -2.0021513 -2.0020926 -1.4543004 -0.4084206 -0.3900547 -0.3723946 -0.2280235 -0.1996720 0.2051218 0.2303480 0.3135009 0.3405481 0.3445699 0.3625311 0.3891757 0.4222641 0.4302923 0.4481998 0.4616085 0.4749975 0.5536859 0.5665388 0.6073828 0.6175505 0.8094802 0.8452595 0.8631358 0.8843446 0.9146714 0.9537380 1.0921813 1.1233421 1.1616086 1.1718415 1.1878896 1.1982613 1.2120334 1.2270174 1.2567610 1.2730174 1.3131046 1.3289183 1.3441534 1.3719972 1.3804815 1.4323991 1.4416053 1.6243893 1.7083167 1.7498358 1.7600497 1.8210607 1.8562548 1.9141092 1.9611572 1.9665043 1.9844177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.33333 0.23810 324 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854592 -3.3845386 -3.3805475 -3.3796428 -3.3762731 -3.3760766 -2.0033669 -2.0033487 -2.0031846 -2.0031737 -2.0029767 -2.0029500 -2.0023488 -2.0023229 -2.0021416 -2.0020771 -1.4531083 -0.4097829 -0.3961395 -0.3680786 -0.2194716 -0.2002453 0.1990467 0.2100361 0.3222236 0.3402195 0.3487976 0.3734900 0.3920026 0.4123584 0.4217194 0.4375115 0.4609636 0.4763857 0.5364443 0.5601775 0.5749556 0.6034597 0.8138657 0.8477051 0.8699073 0.8896816 0.9400376 0.9778447 1.1205097 1.1455426 1.1711103 1.1762402 1.1969882 1.1994168 1.2089460 1.2258418 1.2520012 1.2879530 1.3221049 1.3387927 1.3584331 1.3774499 1.4070101 1.4662932 1.4773386 1.5955858 1.7129639 1.7552819 1.7881713 1.8123900 1.8420843 1.8916292 1.9168177 1.9482456 1.9727045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 686.228 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.38095 0.23810 325 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855207 -3.3851114 -3.3799969 -3.3795944 -3.3762168 -3.3761291 -2.0034169 -2.0033686 -2.0031843 -2.0031789 -2.0029611 -2.0029278 -2.0023865 -2.0023522 -2.0021603 -2.0020984 -1.4521782 -0.4095877 -0.4010147 -0.3652571 -0.2145416 -0.1993526 0.1948930 0.1982415 0.3230711 0.3352660 0.3531538 0.3904132 0.3933502 0.4052746 0.4163323 0.4310929 0.4645453 0.4776276 0.5182135 0.5307809 0.5659770 0.5869461 0.8124366 0.8601769 0.8719469 0.9247082 0.9734389 0.9981675 1.1026651 1.1621305 1.1750232 1.1800973 1.1927629 1.2043614 1.2089235 1.2163715 1.2464891 1.2615222 1.3203530 1.3618946 1.3747815 1.4144752 1.4589399 1.4929757 1.5442029 1.5907610 1.6895397 1.7475417 1.7744274 1.8048684 1.8338404 1.8653196 1.8811125 1.9371248 1.9573223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10713.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2008.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.42857 0.23810 326 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855602 -3.3854756 -3.3796466 -3.3795638 -3.3761803 -3.3761624 -2.0034326 -2.0033858 -2.0031853 -2.0031760 -2.0029115 -2.0029005 -2.0024175 -2.0023765 -2.0021616 -2.0020803 -1.4515878 -0.4085005 -0.4045326 -0.3637440 -0.2129668 -0.1974799 0.1857550 0.2000344 0.3208343 0.3307826 0.3557710 0.3934966 0.3982595 0.4061619 0.4135724 0.4362022 0.4719805 0.4779139 0.4950220 0.5035365 0.5646839 0.5745940 0.8093831 0.8698266 0.8883392 0.9562301 0.9897820 1.0277663 1.0796567 1.1471065 1.1733390 1.1798762 1.1900485 1.2020379 1.2126180 1.2167303 1.2294518 1.2433057 1.3253016 1.3615430 1.4153851 1.4515016 1.5140591 1.5150806 1.5965979 1.6176249 1.6642086 1.6803931 1.7631783 1.7854575 1.8207350 1.8219448 1.9031589 1.9374335 1.9529197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2216.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1088.732 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.52381 0.47619 0.23810 327 MATRIX SIZE 677 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856010 -3.3855730 -3.3795532 -3.3795239 -3.3761729 -3.3761680 -2.0033955 -2.0033782 -2.0031799 -2.0031714 -2.0028809 -2.0028706 -2.0024131 -2.0023551 -2.0021732 -2.0020528 -1.4513856 -0.4069280 -0.4068358 -0.3632778 -0.2127831 -0.1965364 0.1826633 0.2012226 0.3201313 0.3283514 0.3566100 0.3939629 0.3972771 0.4070847 0.4133216 0.4527235 0.4673817 0.4790382 0.4812540 0.4932056 0.5643672 0.5702712 0.8080920 0.8688884 0.9151923 0.9391522 1.0201503 1.0440428 1.0639493 1.1286035 1.1679580 1.1883024 1.1912631 1.1923107 1.2151096 1.2172942 1.2207283 1.2426122 1.3274650 1.3611512 1.4478590 1.4500936 1.5334125 1.5454046 1.6078015 1.6234503 1.6600237 1.6605506 1.7549422 1.7780056 1.7834821 1.8065421 1.9246852 1.9565649 1.9750930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 785.269 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.95238 0.23810 328 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849689 -3.3849668 -3.3800223 -3.3800195 -3.3767284 -3.3756610 -2.0032476 -2.0031912 -2.0031906 -2.0031599 -2.0031576 -2.0031085 -2.0022704 -2.0022546 -2.0021961 -2.0021423 -1.4606882 -0.4043731 -0.3608870 -0.3575808 -0.3056384 -0.1814264 0.2030340 0.2953334 0.3094027 0.3102434 0.3525618 0.3766121 0.3786174 0.4564212 0.4571291 0.4960461 0.5156090 0.5158890 0.5446301 0.6229148 0.6825902 0.7207314 0.7207797 0.8072114 0.8587780 0.8866693 0.9224865 0.9583057 0.9713169 0.9816595 1.0960683 1.1239044 1.1275026 1.1611051 1.1728312 1.1886964 1.1958380 1.2130612 1.2483691 1.2514886 1.3007052 1.4049608 1.4135666 1.4567484 1.5619207 1.5766600 1.5882971 1.5998944 1.6086097 1.6670194 1.8229045 1.9219160 1.9515463 1.9961877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28571 0.19048 0.28571 329 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851540 -3.3825659 -3.3824647 -3.3798973 -3.3764606 -3.3759058 -2.0033103 -2.0032919 -2.0031961 -2.0031723 -2.0031075 -2.0030397 -2.0023212 -2.0022966 -2.0021665 -2.0021174 -1.4563315 -0.4067800 -0.3813161 -0.3749985 -0.2444627 -0.1978150 0.2242572 0.2679099 0.2930274 0.3254152 0.3317219 0.3667962 0.3820695 0.4372235 0.4482322 0.4669993 0.4675795 0.4748288 0.5670967 0.5789165 0.6298886 0.6498541 0.7884568 0.8360540 0.8692392 0.9036622 0.9381813 0.9514510 1.0189811 1.0716984 1.1052560 1.1357646 1.1498891 1.1746940 1.2049307 1.2175199 1.2469347 1.2666535 1.2833427 1.2907858 1.3259829 1.3672480 1.4043931 1.4241350 1.4663276 1.6462502 1.6932553 1.7419859 1.7771039 1.8093283 1.8433518 1.8736423 1.8911321 1.9371411 1.9754495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.23810 0.28571 330 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852437 -3.3833997 -3.3816505 -3.3798273 -3.3763764 -3.3759824 -2.0033245 -2.0033098 -2.0031893 -2.0031705 -2.0030471 -2.0029941 -2.0023315 -2.0023062 -2.0021533 -2.0021029 -1.4549900 -0.4112393 -0.3821583 -0.3750830 -0.2324207 -0.2002555 0.2121860 0.2436403 0.3074555 0.3334651 0.3412381 0.3615954 0.3885322 0.4257105 0.4365087 0.4563680 0.4622853 0.4742913 0.5592828 0.5692011 0.6205844 0.6248477 0.7978157 0.8497686 0.8570674 0.9015182 0.9275300 0.9492991 1.0531830 1.1006102 1.1490285 1.1647075 1.1678288 1.1993194 1.2077980 1.2163018 1.2474709 1.2759830 1.2976287 1.3112678 1.3344963 1.3831260 1.3931005 1.4319400 1.4477252 1.6538203 1.6757424 1.7358222 1.7821073 1.8133043 1.8540657 1.9033731 1.9313643 1.9541258 1.9749582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.28571 0.28571 331 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853278 -3.3841814 -3.3808924 -3.3797619 -3.3762994 -3.3760538 -2.0033589 -2.0033444 -2.0031885 -2.0031722 -2.0029933 -2.0029610 -2.0023416 -2.0023055 -2.0021548 -2.0020839 -1.4537485 -0.4132204 -0.3888889 -0.3701697 -0.2224555 -0.2017691 0.2036331 0.2220041 0.3192172 0.3379689 0.3466570 0.3651656 0.3923170 0.4155090 0.4262670 0.4455853 0.4603346 0.4752692 0.5429675 0.5619319 0.5935413 0.6115575 0.8127553 0.8436447 0.8606098 0.8976527 0.9352180 0.9754522 1.0905521 1.1309593 1.1654354 1.1750791 1.1787608 1.1936715 1.2092038 1.2256704 1.2637088 1.2739447 1.3121472 1.3167834 1.3366570 1.3911337 1.4159743 1.4597766 1.4682784 1.6178137 1.6887609 1.7484093 1.7801171 1.8142026 1.8430509 1.8808987 1.9382839 1.9431171 1.9692049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.33333 0.28571 332 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853988 -3.3848390 -3.3802588 -3.3797070 -3.3762348 -3.3761142 -2.0034094 -2.0033686 -2.0031936 -2.0031804 -2.0029724 -2.0029498 -2.0023817 -2.0023533 -2.0021671 -2.0021018 -1.4527140 -0.4130375 -0.3949820 -0.3667408 -0.2153170 -0.2022061 0.1998799 0.2051475 0.3236936 0.3363287 0.3496829 0.3790688 0.3932259 0.4080584 0.4192786 0.4374117 0.4624752 0.4763860 0.5247040 0.5434502 0.5751187 0.5961493 0.8178696 0.8478542 0.8717319 0.9121834 0.9562151 1.0005917 1.1094539 1.1405235 1.1663923 1.1741596 1.1832332 1.1995342 1.2072659 1.2202340 1.2561906 1.2811523 1.3040653 1.3395473 1.3559095 1.4125259 1.4409236 1.4940072 1.5228863 1.6003648 1.6936387 1.7416203 1.7646492 1.8010913 1.8336196 1.8728715 1.8937494 1.9404109 1.9872024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.38095 0.28571 333 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854497 -3.3853117 -3.3798021 -3.3796669 -3.3761866 -3.3761575 -2.0033998 -2.0033729 -2.0031811 -2.0031740 -2.0029298 -2.0029213 -2.0023801 -2.0023716 -2.0021623 -2.0020782 -1.4519735 -0.4112347 -0.4002270 -0.3647249 -0.2122424 -0.2007344 0.1930948 0.2004721 0.3220401 0.3338514 0.3522913 0.3913325 0.3937051 0.4052178 0.4150643 0.4356371 0.4682497 0.4766690 0.5055996 0.5170237 0.5700947 0.5804488 0.8161796 0.8651102 0.8814587 0.9391234 0.9816421 1.0109079 1.0980040 1.1493154 1.1625885 1.1745533 1.1917357 1.1955074 1.2089769 1.2156241 1.2471133 1.2491706 1.3145290 1.3772339 1.3805741 1.4280639 1.4846038 1.5079023 1.5938454 1.6062088 1.6757547 1.7004641 1.7532484 1.7980385 1.8317980 1.8450957 1.8873456 1.9341761 1.9585171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 679.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.42857 0.28571 334 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855595 -3.3854762 -3.3796453 -3.3795633 -3.3761798 -3.3761625 -2.0034021 -2.0033802 -2.0031793 -2.0031738 -2.0029095 -2.0028978 -2.0023963 -2.0023627 -2.0021758 -2.0020679 -1.4515876 -0.4083743 -0.4046059 -0.3638306 -0.2119188 -0.1987957 0.1872923 0.2016205 0.3206131 0.3310550 0.3536391 0.3931131 0.3946819 0.4073262 0.4134017 0.4457027 0.4696978 0.4772234 0.4885741 0.4995192 0.5686158 0.5712200 0.8140178 0.8811454 0.8963919 0.9369001 1.0076583 1.0242425 1.0822639 1.1360521 1.1718531 1.1783872 1.1872334 1.1930127 1.2094379 1.2160054 1.2253533 1.2437629 1.3204601 1.3836198 1.4215224 1.4422584 1.5071446 1.5213110 1.6100164 1.6420694 1.6600449 1.6757065 1.7602339 1.7924083 1.8004023 1.8085734 1.9117973 1.9300662 1.9614034 1.9963807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90476 0.28571 335 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848892 -3.3848820 -3.3801092 -3.3801014 -3.3767087 -3.3756779 -2.0032441 -2.0031848 -2.0031758 -2.0031491 -2.0031488 -2.0030704 -2.0022699 -2.0022378 -2.0021844 -2.0021446 -1.4603731 -0.4038361 -0.3685529 -0.3571242 -0.2963581 -0.1845158 0.2099400 0.2926661 0.3081046 0.3098556 0.3552220 0.3692910 0.3771482 0.4555459 0.4598234 0.4936774 0.5081935 0.5087654 0.5533756 0.6197594 0.6712439 0.7144013 0.7177948 0.8239091 0.8519183 0.9029064 0.9340179 0.9499188 0.9883815 0.9902269 1.0799736 1.1174557 1.1260551 1.1555571 1.1578867 1.1876592 1.1943713 1.2251681 1.2572565 1.2638297 1.3087644 1.3837257 1.3968927 1.4666561 1.5633639 1.6097074 1.6101044 1.6122543 1.6425760 1.6854992 1.7946724 1.8891541 1.9237147 1.9933228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2408.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.95238 0.28571 336 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850098 -3.3848726 -3.3801164 -3.3799818 -3.3767220 -3.3756667 -2.0032488 -2.0032265 -2.0031795 -2.0031580 -2.0031578 -2.0031056 -2.0022771 -2.0022604 -2.0021936 -2.0021338 -1.4605794 -0.4049839 -0.3621469 -0.3589319 -0.3005993 -0.1836186 0.2066594 0.2936544 0.3079546 0.3106169 0.3533976 0.3731344 0.3797017 0.4561994 0.4584315 0.4952834 0.5114098 0.5159873 0.5470467 0.6242934 0.6696235 0.7133598 0.7240529 0.8131429 0.8602070 0.8932772 0.9301681 0.9586963 0.9650538 0.9958008 1.0891928 1.1058026 1.1333528 1.1553251 1.1784571 1.1824183 1.1928657 1.2199654 1.2550552 1.2563620 1.3066311 1.3868623 1.4322332 1.4488549 1.5620326 1.5778573 1.5980706 1.6134840 1.6260962 1.6774083 1.8074375 1.8955782 1.9346006 1.9975502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1163.347 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.33333 0.19048 0.33333 337 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850463 -3.3829698 -3.3820695 -3.3800113 -3.3764041 -3.3759591 -2.0033180 -2.0033047 -2.0031986 -2.0031711 -2.0030580 -2.0029978 -2.0023054 -2.0022895 -2.0021684 -2.0021118 -1.4556613 -0.4143477 -0.3779802 -0.3733640 -0.2366391 -0.2009220 0.2201418 0.2549879 0.3029716 0.3266214 0.3368456 0.3609729 0.3883064 0.4287564 0.4436183 0.4626224 0.4636245 0.4732142 0.5653094 0.5740899 0.6268166 0.6374344 0.7809715 0.8515946 0.8626348 0.9166634 0.9291268 0.9716866 1.0113572 1.0778480 1.1186454 1.1455645 1.1639224 1.1869181 1.2036079 1.2156212 1.2422099 1.2794861 1.2878212 1.2982846 1.3274395 1.3896026 1.4018787 1.4348861 1.4545572 1.6338606 1.7004356 1.7205361 1.7995243 1.8065683 1.8569409 1.8733379 1.9042088 1.9350899 1.9698116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.23810 0.33333 338 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851336 -3.3837865 -3.3812738 -3.3799420 -3.3763225 -3.3760338 -2.0033439 -2.0033263 -2.0031878 -2.0031620 -2.0030184 -2.0029817 -2.0023115 -2.0022955 -2.0021590 -2.0020940 -1.4544314 -0.4170436 -0.3805051 -0.3724593 -0.2261023 -0.2030159 0.2101185 0.2339612 0.3152377 0.3326350 0.3447915 0.3597391 0.3932549 0.4179471 0.4326443 0.4538136 0.4596348 0.4735322 0.5499876 0.5666872 0.6111305 0.6177146 0.7968746 0.8455904 0.8638783 0.9018149 0.9514869 0.9726494 1.0478345 1.1098482 1.1377183 1.1741530 1.1806518 1.1920252 1.2077718 1.2163424 1.2401695 1.2776887 1.2931209 1.3140048 1.3335683 1.3894174 1.4322273 1.4561902 1.4654595 1.6413773 1.6624695 1.7332601 1.7890423 1.8148630 1.8336934 1.8719351 1.9177285 1.9425741 1.9828681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2105.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.28571 0.33333 339 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852109 -3.3845131 -3.3805695 -3.3798808 -3.3762502 -3.3761005 -2.0033722 -2.0033416 -2.0031862 -2.0031642 -2.0029782 -2.0029415 -2.0023376 -2.0022999 -2.0021570 -2.0020796 -1.4533496 -0.4171003 -0.3874535 -0.3685374 -0.2172512 -0.2047064 0.2043188 0.2160578 0.3231954 0.3336909 0.3477868 0.3690900 0.3945525 0.4100187 0.4238030 0.4451127 0.4609181 0.4744778 0.5319641 0.5526609 0.5892828 0.6056800 0.8161690 0.8425435 0.8572949 0.9187484 0.9541849 1.0008673 1.0868983 1.1348686 1.1417913 1.1634879 1.1729025 1.2024216 1.2062673 1.2235874 1.2595453 1.2790352 1.3062829 1.3075764 1.3320312 1.4110022 1.4549302 1.4972935 1.5074850 1.6132012 1.6760497 1.7366471 1.7572774 1.7818910 1.8360268 1.8633317 1.9120036 1.9532691 1.9790309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.33333 0.33333 340 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852726 -3.3850843 -3.3800185 -3.3798326 -3.3761932 -3.3761531 -2.0033899 -2.0033646 -2.0031827 -2.0031662 -2.0029431 -2.0029287 -2.0023708 -2.0023540 -2.0021630 -2.0020793 -1.4525072 -0.4149324 -0.3940925 -0.3660929 -0.2114491 -0.2051188 0.2011297 0.2042057 0.3236147 0.3337189 0.3495576 0.3813156 0.3938250 0.4059242 0.4179564 0.4400961 0.4657532 0.4748859 0.5139244 0.5314178 0.5790084 0.5895797 0.8212680 0.8497856 0.8746256 0.9363950 0.9691741 1.0093454 1.1071600 1.1358107 1.1488007 1.1543030 1.1807233 1.2013837 1.2105743 1.2187569 1.2535689 1.2721507 1.3002535 1.3412052 1.3543538 1.4410602 1.4634879 1.5127257 1.5769061 1.6055308 1.6876947 1.7037031 1.7276620 1.7931812 1.8217779 1.8745187 1.8806016 1.9480274 1.9894587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2275.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.38095 0.33333 341 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854494 -3.3853116 -3.3798017 -3.3796667 -3.3761862 -3.3761578 -2.0033932 -2.0033675 -2.0031799 -2.0031737 -2.0029277 -2.0029179 -2.0023788 -2.0023677 -2.0021807 -2.0020756 -1.4519731 -0.4111433 -0.4002441 -0.3648500 -0.2108406 -0.2024160 0.1941673 0.2034640 0.3215171 0.3334569 0.3502206 0.3881766 0.3934438 0.4068480 0.4144033 0.4420272 0.4688415 0.4755266 0.4987152 0.5127346 0.5738835 0.5768287 0.8197393 0.8703013 0.8933534 0.9396678 0.9921647 1.0018680 1.0981450 1.1413639 1.1563229 1.1669906 1.1856741 1.1963291 1.2081876 1.2148885 1.2419669 1.2460140 1.3118044 1.3834492 1.3859942 1.4413967 1.4815053 1.5095257 1.5947059 1.6447466 1.6666872 1.6948809 1.7484293 1.7929601 1.8163895 1.8389945 1.8953880 1.9216840 1.9607409 1.9987321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.42857 0.33333 342 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855743 -3.3853257 -3.3797911 -3.3795450 -3.3761972 -3.3761449 -2.0033853 -2.0033771 -2.0031730 -2.0031602 -2.0029371 -2.0029164 -2.0023978 -2.0023572 -2.0021813 -2.0020630 -1.4517903 -0.4072363 -0.4048718 -0.3644811 -0.2112281 -0.2009167 0.1915357 0.2038107 0.3208942 0.3327223 0.3504263 0.3892600 0.3934196 0.4086297 0.4130437 0.4482032 0.4635228 0.4784358 0.4940164 0.5038557 0.5696943 0.5746374 0.8186850 0.8850629 0.9116953 0.9173795 1.0050835 1.0058424 1.0859166 1.1424399 1.1643879 1.1806230 1.1822950 1.1911910 1.2066263 1.2139850 1.2279580 1.2438146 1.3152014 1.3972446 1.4226023 1.4289519 1.4804897 1.5059763 1.5894428 1.6555857 1.6690554 1.7088645 1.7822822 1.7880493 1.7888871 1.8223217 1.8990139 1.9118182 1.9645570 1.9719194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2247.690 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.85714 0.33333 343 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847613 -3.3847432 -3.3802538 -3.3802361 -3.3766789 -3.3757064 -2.0032833 -2.0032139 -2.0032020 -2.0031636 -2.0031539 -2.0030797 -2.0023003 -2.0022843 -2.0021958 -2.0021559 -1.4598786 -0.4022927 -0.3783753 -0.3564067 -0.2852449 -0.1883063 0.2193291 0.2866042 0.3090515 0.3097813 0.3576230 0.3594048 0.3743501 0.4538437 0.4635081 0.4897553 0.4984223 0.5005702 0.5642407 0.6088551 0.6676382 0.7061015 0.7190127 0.8296654 0.8518338 0.9160397 0.9402310 0.9569702 0.9886314 1.0096316 1.0732097 1.1113437 1.1148125 1.1547735 1.1641831 1.1820344 1.1894363 1.2380679 1.2646736 1.2725765 1.3144027 1.3691451 1.3767903 1.4727184 1.5663175 1.6205736 1.6373503 1.6466739 1.6835800 1.7012650 1.7737697 1.8702029 1.8982109 1.9570265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2346.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.90476 0.33333 344 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849945 -3.3847248 -3.3802652 -3.3799994 -3.3767029 -3.3756832 -2.0032370 -2.0032078 -2.0031899 -2.0031491 -2.0031454 -2.0030849 -2.0022779 -2.0022553 -2.0021923 -2.0021301 -1.4602647 -0.4044905 -0.3686823 -0.3590421 -0.2917671 -0.1866765 0.2134966 0.2899438 0.3074258 0.3107955 0.3558697 0.3652564 0.3787664 0.4555317 0.4611203 0.4929836 0.5042758 0.5101498 0.5537557 0.6221580 0.6582823 0.7067968 0.7235475 0.8238687 0.8567977 0.9106357 0.9400209 0.9496493 0.9697458 1.0131908 1.0777447 1.0967879 1.1375800 1.1526893 1.1668723 1.1813005 1.1928798 1.2289332 1.2621730 1.2661069 1.3133667 1.3671031 1.4247359 1.4546593 1.5636040 1.5912962 1.6066118 1.6456315 1.6572315 1.6971703 1.7884218 1.8627903 1.9129612 1.9752371 1.9910458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.19048 0.38095 345 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848818 -3.3833648 -3.3816840 -3.3801814 -3.3763430 -3.3760176 -2.0033377 -2.0033279 -2.0031994 -2.0031584 -2.0030377 -2.0030003 -2.0023177 -2.0022880 -2.0021704 -2.0021114 -1.4550962 -0.4206993 -0.3748989 -0.3717606 -0.2301482 -0.2036911 0.2172767 0.2433996 0.3126045 0.3275978 0.3412063 0.3561767 0.3945363 0.4209826 0.4398536 0.4584079 0.4609381 0.4707026 0.5580702 0.5757217 0.6201838 0.6291385 0.7761692 0.8540820 0.8676100 0.9117526 0.9456418 0.9936895 1.0087840 1.0845569 1.1112448 1.1639971 1.1791575 1.1877317 1.1989239 1.2094674 1.2314812 1.2722018 1.2858718 1.3086939 1.3376033 1.3885671 1.4307345 1.4563791 1.4701045 1.6220086 1.6785098 1.7219473 1.7889584 1.8107222 1.8363125 1.8500937 1.9084548 1.9490734 1.9803870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 1292.984 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.42857 0.23810 0.38095 346 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849640 -3.3841439 -3.3809250 -3.3801147 -3.3762657 -3.3760904 -2.0033672 -2.0033447 -2.0031999 -2.0031660 -2.0029886 -2.0029681 -2.0023002 -2.0022908 -2.0021657 -2.0020995 -1.4540277 -0.4212915 -0.3790905 -0.3704906 -0.2209262 -0.2057894 0.2103464 0.2260851 0.3211966 0.3307165 0.3459834 0.3609547 0.3969263 0.4118468 0.4300429 0.4524262 0.4591549 0.4715228 0.5409043 0.5630614 0.6047417 0.6133481 0.7978094 0.8424989 0.8631626 0.9110205 0.9719775 0.9999935 1.0506932 1.1064564 1.1364064 1.1546180 1.1694833 1.2010276 1.2076820 1.2214378 1.2301479 1.2745676 1.2863780 1.3153449 1.3331207 1.3926975 1.4768512 1.4943202 1.4985255 1.6294120 1.6521963 1.7242463 1.7538667 1.7776059 1.8232007 1.8569358 1.9105605 1.9575101 1.9960150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1991.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 801.540 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.47619 0.28571 0.38095 347 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850337 -3.3847991 -3.3802897 -3.3800584 -3.3762002 -3.3761505 -2.0033690 -2.0033483 -2.0031842 -2.0031680 -2.0029575 -2.0029278 -2.0023495 -2.0023153 -2.0021721 -2.0020803 -1.4531404 -0.4191617 -0.3865888 -0.3677207 -0.2127906 -0.2080904 0.2069425 0.2123383 0.3252215 0.3300617 0.3483167 0.3712724 0.3956860 0.4069149 0.4224757 0.4462249 0.4636589 0.4722597 0.5234261 0.5447514 0.5906201 0.6003777 0.8190749 0.8421006 0.8562041 0.9390862 0.9710762 1.0122740 1.0960770 1.1180679 1.1300817 1.1459978 1.1657281 1.2063890 1.2094112 1.2205827 1.2554175 1.2823701 1.2980288 1.3039847 1.3304569 1.4231434 1.4880053 1.5183658 1.5602035 1.6074772 1.6835168 1.6964025 1.7110060 1.7734490 1.8155192 1.8728463 1.8962324 1.9737439 1.9835623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2275.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.33333 0.38095 348 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852721 -3.3850839 -3.3800177 -3.3798330 -3.3761938 -3.3761533 -2.0033822 -2.0033481 -2.0031826 -2.0031665 -2.0029437 -2.0029220 -2.0023596 -2.0023522 -2.0021715 -2.0020863 -1.4525068 -0.4148541 -0.3940894 -0.3662355 -0.2103477 -0.2063999 0.2017617 0.2073226 0.3229191 0.3327168 0.3482708 0.3796686 0.3940873 0.4062805 0.4173773 0.4438380 0.4668174 0.4739262 0.5092125 0.5276501 0.5806867 0.5872590 0.8245190 0.8532482 0.8755864 0.9574312 0.9779024 0.9937773 1.1022832 1.1301878 1.1455828 1.1478233 1.1798434 1.2014065 1.2102221 1.2173772 1.2494148 1.2639480 1.3011254 1.3423036 1.3546760 1.4508112 1.4742671 1.5126799 1.5793350 1.6306482 1.6771864 1.7001616 1.7270179 1.7860521 1.8119881 1.8641545 1.8912536 1.9346084 1.9797998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.38095 0.38095 349 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855203 -3.3851101 -3.3799965 -3.3795940 -3.3762162 -3.3761296 -2.0033949 -2.0033593 -2.0031788 -2.0031677 -2.0029431 -2.0029282 -2.0023934 -2.0023415 -2.0021926 -2.0020802 -1.4521773 -0.4092673 -0.4011152 -0.3656339 -0.2117910 -0.2028168 0.1972775 0.2071777 0.3213676 0.3344798 0.3470526 0.3829736 0.3934169 0.4092375 0.4137127 0.4460372 0.4630784 0.4773989 0.5030590 0.5166011 0.5709206 0.5827594 0.8236645 0.8727667 0.8987517 0.9359366 0.9852800 0.9921727 1.0911385 1.1421410 1.1551125 1.1733958 1.1855537 1.1951486 1.2054917 1.2117063 1.2390526 1.2444748 1.3089770 1.3828845 1.3921031 1.4395023 1.4558351 1.5017576 1.5636360 1.6619739 1.6703914 1.7330285 1.7704703 1.7896130 1.8094045 1.8444472 1.8777814 1.9133298 1.9551909 1.9771315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 701.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80952 0.38095 350 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845836 -3.3845535 -3.3804493 -3.3804193 -3.3766365 -3.3757451 -2.0032843 -2.0032128 -2.0032117 -2.0031724 -2.0031405 -2.0030654 -2.0023045 -2.0022693 -2.0021903 -2.0021480 -1.4592473 -0.4002324 -0.3885501 -0.3554891 -0.2736515 -0.1923732 0.2297340 0.2779178 0.3102570 0.3119923 0.3435500 0.3648225 0.3704061 0.4511668 0.4669941 0.4843911 0.4896290 0.4917408 0.5762211 0.5948960 0.6658838 0.6973356 0.7269909 0.8205885 0.8658455 0.9096224 0.9314149 0.9762923 0.9919424 1.0338926 1.0716569 1.1090100 1.1162767 1.1587076 1.1726237 1.1757685 1.1935377 1.2500099 1.2717487 1.2753102 1.3133065 1.3593141 1.3696835 1.4737360 1.5695995 1.6142362 1.6628059 1.6650194 1.6999967 1.7237009 1.7952439 1.8638939 1.8918372 1.9297717 1.9933988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2346.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 695.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.85714 0.38095 351 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849259 -3.3845291 -3.3804657 -3.3800743 -3.3766727 -3.3757114 -2.0032633 -2.0032082 -2.0031880 -2.0031582 -2.0031440 -2.0030752 -2.0022807 -2.0022597 -2.0021829 -2.0021327 -1.4597710 -0.4029146 -0.3780652 -0.3583310 -0.2812103 -0.1902048 0.2225345 0.2835530 0.3086527 0.3113268 0.3535891 0.3599919 0.3758344 0.4539141 0.4646754 0.4891736 0.4958145 0.5015128 0.5632391 0.6108822 0.6566196 0.6998116 0.7241939 0.8283707 0.8556984 0.9222585 0.9397110 0.9561202 0.9809385 1.0202447 1.0726796 1.1053492 1.1330421 1.1525693 1.1682380 1.1717793 1.1955775 1.2391506 1.2672835 1.2745218 1.3165385 1.3562796 1.4073926 1.4580298 1.5649159 1.6047522 1.6257309 1.6744217 1.6871233 1.7163152 1.7805022 1.8443153 1.9007155 1.9413512 1.9756001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2377.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.90476 0.38095 352 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850482 -3.3845167 -3.3804767 -3.3799513 -3.3766848 -3.3757000 -2.0032567 -2.0032116 -2.0032031 -2.0031741 -2.0031366 -2.0030840 -2.0022910 -2.0022718 -2.0021870 -2.0021417 -1.4599515 -0.4039904 -0.3710677 -0.3623858 -0.2839689 -0.1894219 0.2199089 0.2852876 0.3078426 0.3117165 0.3565320 0.3579612 0.3789631 0.4556409 0.4629438 0.4908629 0.4981505 0.5067075 0.5558833 0.6245017 0.6433247 0.6996363 0.7269330 0.8241523 0.8647753 0.9290145 0.9400589 0.9520507 0.9589238 1.0275478 1.0769545 1.0893419 1.1491319 1.1542460 1.1649822 1.1783399 1.1859885 1.2339064 1.2659236 1.2735505 1.3156436 1.3527929 1.4370537 1.4552345 1.5552773 1.5968311 1.6029369 1.6605102 1.6936091 1.7176208 1.7877133 1.8378251 1.8959308 1.9524602 1.9695427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.19048 0.42857 353 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846633 -3.3837391 -3.3813171 -3.3804021 -3.3762774 -3.3760800 -2.0033402 -2.0033313 -2.0031976 -2.0031520 -2.0030086 -2.0029862 -2.0023029 -2.0022923 -2.0021538 -2.0020898 -1.4546880 -0.4252199 -0.3725044 -0.3705496 -0.2255817 -0.2057015 0.2163656 0.2338594 0.3199771 0.3289091 0.3430235 0.3541679 0.3998986 0.4147242 0.4372385 0.4558589 0.4589929 0.4674736 0.5521743 0.5767536 0.6153144 0.6227757 0.7743185 0.8517865 0.8747903 0.9039595 0.9581040 1.0166015 1.0223098 1.0840834 1.1168892 1.1621025 1.1648449 1.1928013 1.2006927 1.2114680 1.2183212 1.2611044 1.2839840 1.3095111 1.3504239 1.3784166 1.4758694 1.4799285 1.5093159 1.6244982 1.6434649 1.7196617 1.7486588 1.7850622 1.7968664 1.8590845 1.9009320 1.9794318 1.9988737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2226.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 692.591 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.23810 0.42857 354 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847388 -3.3844632 -3.3806108 -3.3803382 -3.3762061 -3.3761476 -2.0033425 -2.0033379 -2.0031975 -2.0031574 -2.0029678 -2.0029393 -2.0022894 -2.0022745 -2.0021603 -2.0020785 -1.4538160 -0.4234985 -0.3783009 -0.3694619 -0.2178596 -0.2076411 0.2129950 0.2200699 0.3249535 0.3282521 0.3464974 0.3623378 0.3990330 0.4082711 0.4286649 0.4519558 0.4611090 0.4687009 0.5350052 0.5594123 0.6038394 0.6094091 0.7986870 0.8410044 0.8620021 0.9202403 0.9815583 1.0201423 1.0707284 1.0938998 1.1313641 1.1405752 1.1503103 1.2076166 1.2105672 1.2154550 1.2351296 1.2679103 1.2844780 1.3158615 1.3302219 1.3957715 1.5116439 1.5171033 1.5466296 1.6140594 1.6631064 1.6820843 1.7125802 1.7612433 1.8068397 1.8675017 1.8961231 1.9875241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.28571 0.42857 355 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850341 -3.3847992 -3.3802896 -3.3800585 -3.3762007 -3.3761507 -2.0033728 -2.0033608 -2.0031915 -2.0031730 -2.0029596 -2.0029274 -2.0023497 -2.0023159 -2.0021740 -2.0020935 -1.4531401 -0.4190993 -0.3865804 -0.3678522 -0.2135302 -0.2073950 0.2092845 0.2124560 0.3245900 0.3292139 0.3477848 0.3705748 0.3960805 0.4065113 0.4221589 0.4481334 0.4645530 0.4716355 0.5209235 0.5423810 0.5908769 0.5990332 0.8208457 0.8426375 0.8571402 0.9490030 0.9852891 1.0023151 1.0933550 1.1098483 1.1267811 1.1450648 1.1661172 1.2063163 1.2092671 1.2189817 1.2539372 1.2808068 1.2928288 1.3034185 1.3304575 1.4265848 1.4989389 1.5214731 1.5644166 1.6182201 1.6767636 1.6862546 1.7179202 1.7671103 1.8092650 1.8762676 1.8924972 1.9539840 1.9854150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 812.148 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.57143 0.33333 0.42857 356 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853982 -3.3848377 -3.3802581 -3.3797067 -3.3762338 -3.3761154 -2.0033826 -2.0033600 -2.0031845 -2.0031718 -2.0029580 -2.0029288 -2.0023789 -2.0023179 -2.0021929 -2.0020832 -1.4527130 -0.4127918 -0.3949871 -0.3671704 -0.2143280 -0.2036371 0.2033063 0.2121046 0.3219610 0.3334387 0.3458573 0.3753430 0.3942033 0.4085003 0.4172968 0.4469259 0.4626715 0.4759791 0.5137354 0.5320018 0.5763809 0.5928412 0.8277384 0.8565613 0.8748548 0.9509762 0.9799765 0.9829504 1.0898722 1.1224690 1.1539331 1.1671821 1.1778570 1.1998520 1.2071496 1.2145624 1.2472819 1.2578142 1.3010810 1.3430452 1.3570852 1.4364139 1.4586315 1.5115010 1.5414868 1.6484624 1.6690484 1.7429978 1.7544744 1.7849133 1.8170985 1.8602189 1.8764902 1.9292198 1.9559478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.38095 0.42857 357 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855235 -3.3848512 -3.3802484 -3.3795848 -3.3762452 -3.3761031 -2.0033828 -2.0033805 -2.0031952 -2.0031691 -2.0029733 -2.0029452 -2.0023970 -2.0023305 -2.0021973 -2.0020817 -1.4525670 -0.4074745 -0.4009573 -0.3669980 -0.2149880 -0.2019506 0.2013485 0.2119973 0.3211030 0.3362699 0.3435920 0.3766057 0.3936091 0.4127498 0.4127912 0.4472634 0.4606522 0.4772942 0.5126385 0.5289172 0.5691790 0.5909968 0.8279413 0.8675726 0.8936514 0.9260277 0.9779811 0.9832232 1.0925986 1.1430716 1.1452468 1.1744452 1.1907697 1.2014844 1.2050583 1.2060241 1.2423317 1.2444201 1.3048333 1.3724499 1.3903698 1.4181271 1.4240010 1.5079422 1.5342181 1.6581197 1.6784474 1.7664841 1.7722665 1.8079406 1.8082269 1.8474511 1.8695438 1.9149225 1.9519108 1.9748180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76190 0.42857 358 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843609 -3.3843158 -3.3806936 -3.3806491 -3.3765848 -3.3757932 -2.0033060 -2.0032332 -2.0032158 -2.0031618 -2.0031383 -2.0030671 -2.0023212 -2.0022771 -2.0022024 -2.0021431 -1.4585342 -0.4028119 -0.3931758 -0.3544503 -0.2625598 -0.1962099 0.2389394 0.2677970 0.3114573 0.3158500 0.3306041 0.3646908 0.3720750 0.4477568 0.4680133 0.4777571 0.4824316 0.4839454 0.5840501 0.5884419 0.6603867 0.6895329 0.7384051 0.8155363 0.8747775 0.8970066 0.9241845 0.9546062 1.0289657 1.0495957 1.0799181 1.1221270 1.1292497 1.1497911 1.1624886 1.1871212 1.2188540 1.2584074 1.2710682 1.2779312 1.3064350 1.3461713 1.3859970 1.4686634 1.5690310 1.5762785 1.6605790 1.6736216 1.7160967 1.7643739 1.8367035 1.8568389 1.9155514 1.9268555 1.9930548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2366.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 701.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.80952 0.42857 359 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848029 -3.3842883 -3.3807127 -3.3802042 -3.3766314 -3.3757493 -2.0032822 -2.0032153 -2.0031960 -2.0031698 -2.0031431 -2.0030641 -2.0023115 -2.0022862 -2.0021946 -2.0021367 -1.4591409 -0.4006877 -0.3881042 -0.3573366 -0.2702950 -0.1937707 0.2322291 0.2753136 0.3101742 0.3135487 0.3399737 0.3653033 0.3714194 0.4510532 0.4675794 0.4839412 0.4878152 0.4928965 0.5740925 0.5967486 0.6575988 0.6919102 0.7300764 0.8243722 0.8607340 0.9083463 0.9339086 0.9722963 0.9988510 1.0296774 1.0780606 1.1201253 1.1294661 1.1503105 1.1706930 1.1800340 1.1975754 1.2491058 1.2698785 1.2781983 1.3122188 1.3581553 1.3930790 1.4555061 1.5610116 1.5983070 1.6462205 1.6873389 1.7059400 1.7356319 1.8055676 1.8420857 1.9018525 1.9271098 1.9644278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.85714 0.42857 360 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850458 -3.3842634 -3.3807339 -3.3799599 -3.3766554 -3.3757267 -2.0032627 -2.0032175 -2.0031989 -2.0031698 -2.0031410 -2.0030808 -2.0022921 -2.0022738 -2.0021815 -2.0021359 -1.4594602 -0.4023609 -0.3781796 -0.3631180 -0.2746214 -0.1923679 0.2281196 0.2791290 0.3096484 0.3125612 0.3450171 0.3615440 0.3765800 0.4545431 0.4651398 0.4873647 0.4910441 0.4996457 0.5613286 0.6151271 0.6405260 0.6918766 0.7301295 0.8239471 0.8673189 0.9270999 0.9455025 0.9576117 0.9747494 1.0258139 1.0760554 1.1114501 1.1452149 1.1567078 1.1623370 1.1745950 1.1932317 1.2403754 1.2674391 1.2812782 1.3116414 1.3514006 1.4269800 1.4592995 1.5458457 1.6005442 1.6229956 1.6641517 1.7299808 1.7392606 1.7843200 1.8361927 1.8926713 1.9217015 1.9541448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2397.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 704.329 Mflops Seclr4(Backtransform (CPU)) : 0.010 792.955 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.19048 0.47619 361 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843951 -3.3840851 -3.3809753 -3.3806688 -3.3762112 -3.3761446 -2.0033406 -2.0033229 -2.0031955 -2.0031422 -2.0029898 -2.0029868 -2.0023080 -2.0022777 -2.0021406 -2.0020925 -1.4544739 -0.4275614 -0.3711756 -0.3699201 -0.2232881 -0.2066987 0.2171741 0.2275704 0.3239131 0.3296865 0.3431370 0.3543182 0.4035564 0.4106085 0.4358820 0.4551696 0.4581116 0.4646502 0.5489273 0.5768655 0.6142536 0.6180977 0.7740000 0.8507207 0.8781606 0.8999459 0.9592741 1.0301887 1.0466525 1.0872765 1.1261486 1.1401091 1.1447191 1.2020393 1.2055461 1.2068848 1.2158608 1.2526573 1.2834635 1.3095715 1.3574566 1.3697623 1.4948865 1.5229327 1.5454178 1.6144940 1.6476249 1.6699682 1.7141972 1.7644012 1.7918965 1.8680948 1.8885942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 679.185 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.23810 0.47619 362 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847392 -3.3844633 -3.3806110 -3.3803390 -3.3762068 -3.3761471 -2.0033603 -2.0033473 -2.0031944 -2.0031678 -2.0029730 -2.0029383 -2.0022923 -2.0022823 -2.0021574 -2.0020818 -1.4538158 -0.4234615 -0.3782953 -0.3695465 -0.2185244 -0.2069381 0.2155722 0.2183966 0.3246188 0.3280587 0.3463689 0.3620112 0.3993371 0.4078496 0.4285351 0.4525769 0.4616469 0.4684402 0.5342398 0.5583449 0.6036969 0.6088549 0.7982307 0.8412555 0.8630226 0.9240034 0.9823500 1.0231765 1.0701911 1.0956723 1.1224291 1.1412427 1.1503486 1.2075864 1.2107072 1.2141659 1.2392743 1.2630283 1.2840528 1.3153265 1.3274327 1.3978111 1.5128713 1.5244667 1.5487314 1.6154224 1.6604337 1.6766957 1.7166813 1.7568916 1.8035328 1.8745962 1.8895741 1.9807198 1.9997301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.28571 0.47619 363 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852114 -3.3845129 -3.3805696 -3.3798809 -3.3762507 -3.3761022 -2.0033794 -2.0033652 -2.0031978 -2.0031732 -2.0029679 -2.0029409 -2.0023281 -2.0023057 -2.0021827 -2.0020869 -1.4533487 -0.4169120 -0.3874331 -0.3689335 -0.2180768 -0.2039654 0.2089932 0.2182340 0.3219890 0.3307026 0.3462785 0.3674156 0.3956453 0.4087688 0.4227690 0.4503689 0.4615757 0.4740921 0.5258843 0.5464044 0.5874895 0.6035196 0.8201547 0.8451732 0.8599869 0.9402314 0.9814264 0.9926241 1.0761114 1.1158484 1.1346953 1.1610374 1.1701035 1.2020650 1.2060009 1.2193362 1.2549507 1.2758267 1.2882415 1.3061574 1.3318560 1.4198507 1.4715289 1.5116385 1.5304618 1.6347255 1.6570230 1.7366072 1.7524656 1.7705959 1.8208498 1.8670330 1.8898933 1.9399962 1.9587856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 1345.120 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.61905 0.33333 0.47619 364 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854586 -3.3845389 -3.3805479 -3.3796412 -3.3762733 -3.3760780 -2.0033766 -2.0033669 -2.0031934 -2.0031714 -2.0029829 -2.0029488 -2.0023500 -2.0022931 -2.0021774 -2.0020780 -1.4531067 -0.4093283 -0.3962094 -0.3687942 -0.2190038 -0.2011742 0.2055486 0.2182670 0.3201538 0.3356393 0.3429365 0.3697201 0.3937923 0.4124781 0.4177565 0.4491268 0.4604249 0.4764021 0.5235696 0.5450825 0.5720010 0.6004248 0.8292785 0.8573359 0.8748813 0.9219738 0.9657185 0.9844850 1.0978779 1.1245963 1.1506843 1.1685389 1.1840657 1.1994561 1.2066991 1.2152046 1.2484879 1.2541747 1.2988720 1.3422178 1.3604574 1.4069101 1.4204716 1.5061607 1.5186546 1.6487906 1.6784896 1.7618967 1.7705035 1.8019397 1.8315803 1.8522351 1.8767764 1.9277392 1.9581735 1.9969139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 857.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.71429 0.47619 365 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840978 -3.3840385 -3.3809775 -3.3809199 -3.3765238 -3.3758513 -2.0033257 -2.0032470 -2.0032189 -2.0031625 -2.0031392 -2.0030676 -2.0023287 -2.0022662 -2.0022043 -2.0021463 -1.4578019 -0.4119732 -0.3898676 -0.3533819 -0.2529549 -0.1992104 0.2434160 0.2575817 0.3134759 0.3186973 0.3244921 0.3587301 0.3797934 0.4442190 0.4651912 0.4701903 0.4726840 0.4812402 0.5796899 0.5996812 0.6512031 0.6841064 0.7435103 0.8189684 0.8671562 0.9048992 0.9164383 0.9323358 1.0279936 1.0743343 1.1173264 1.1345512 1.1364376 1.1421207 1.1615792 1.1983070 1.2492058 1.2552127 1.2726410 1.2836014 1.3010465 1.3373680 1.4118274 1.4608212 1.5211947 1.5609785 1.6484358 1.6739980 1.7391931 1.8108610 1.8408270 1.8766482 1.9411214 1.9611325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11190.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.76190 0.47619 366 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846300 -3.3840089 -3.3809995 -3.3803849 -3.3765801 -3.3757981 -2.0033065 -2.0032362 -2.0032078 -2.0031657 -2.0031477 -2.0030698 -2.0023243 -2.0022731 -2.0022081 -2.0021406 -1.4584290 -0.4024036 -0.3933740 -0.3561994 -0.2600568 -0.1968810 0.2402760 0.2659805 0.3116211 0.3171427 0.3278876 0.3656258 0.3721076 0.4471833 0.4673148 0.4774655 0.4813496 0.4860820 0.5851560 0.5863212 0.6543967 0.6847201 0.7386128 0.8228349 0.8623952 0.8907170 0.9327187 0.9558212 1.0332179 1.0465278 1.0904160 1.1230873 1.1337967 1.1562409 1.1780872 1.1862415 1.2172942 1.2567925 1.2658063 1.2812064 1.3044984 1.3598059 1.3945673 1.4488473 1.5398080 1.5781676 1.6565214 1.6847694 1.7137209 1.7756227 1.8394737 1.8569519 1.8986973 1.9449400 1.9750704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 718.829 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.80952 0.47619 367 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849875 -3.3839718 -3.3810310 -3.3800261 -3.3766154 -3.3757644 -2.0032894 -2.0032261 -2.0032017 -2.0031647 -2.0031488 -2.0030754 -2.0023211 -2.0022654 -2.0022062 -2.0021302 -1.4588332 -0.4000062 -0.3874105 -0.3623191 -0.2650134 -0.1951183 0.2363573 0.2723600 0.3111995 0.3147292 0.3323110 0.3665253 0.3721747 0.4513580 0.4660967 0.4825363 0.4844548 0.4926162 0.5690312 0.6003035 0.6438496 0.6824223 0.7364874 0.8248526 0.8606730 0.9084426 0.9465623 0.9785234 1.0045865 1.0194835 1.0880819 1.1257673 1.1371190 1.1503314 1.1741504 1.1868932 1.2005191 1.2478775 1.2660752 1.2853769 1.3040603 1.3608981 1.4182550 1.4455714 1.5333872 1.5956326 1.6480219 1.6739791 1.7382133 1.7629749 1.7965506 1.8433397 1.8946064 1.9277769 1.9428849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.85714 0.47619 368 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851112 -3.3839587 -3.3810433 -3.3799044 -3.3766278 -3.3757522 -2.0032894 -2.0032267 -2.0032011 -2.0031976 -2.0031575 -2.0030922 -2.0023219 -2.0022853 -2.0021902 -2.0021374 -1.4589727 -0.4006725 -0.3805519 -0.3677234 -0.2667800 -0.1944639 0.2348873 0.2744373 0.3121255 0.3127382 0.3344037 0.3643597 0.3748856 0.4544624 0.4641678 0.4843340 0.4855247 0.4950841 0.5619642 0.6170806 0.6256357 0.6834784 0.7364605 0.8175392 0.8729512 0.9279684 0.9492409 0.9699027 0.9816645 1.0335916 1.0739478 1.1248523 1.1346015 1.1715224 1.1716236 1.1807020 1.1889230 1.2441381 1.2656415 1.2881244 1.3025933 1.3555815 1.4159624 1.4851162 1.5133058 1.6077090 1.6347625 1.6561503 1.7580263 1.7647596 1.7733023 1.8665086 1.8786693 1.9002096 1.9435464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10620.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2275.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.23810 0.52381 369 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849647 -3.3841434 -3.3809251 -3.3801144 -3.3762645 -3.3760897 -2.0033557 -2.0033404 -2.0031979 -2.0031537 -2.0029912 -2.0029693 -2.0023023 -2.0022922 -2.0021449 -2.0020847 -1.4540272 -0.4211820 -0.3790757 -0.3707446 -0.2220279 -0.2045650 0.2136223 0.2253855 0.3208207 0.3295164 0.3456936 0.3600567 0.3975368 0.4108783 0.4296269 0.4543482 0.4598437 0.4713341 0.5390173 0.5605825 0.6028318 0.6126679 0.7963739 0.8434736 0.8658161 0.9198973 0.9770539 1.0054500 1.0479573 1.1079671 1.1353739 1.1415030 1.1686766 1.2007582 1.2079974 1.2166458 1.2394963 1.2651758 1.2849321 1.3125458 1.3258786 1.3982526 1.4796625 1.5037763 1.5123114 1.6329871 1.6443603 1.7236248 1.7530957 1.7709899 1.8137822 1.8653062 1.8989344 1.9521747 1.9798668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10808.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.28571 0.52381 370 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853278 -3.3841810 -3.3808923 -3.3797619 -3.3763000 -3.3760552 -2.0033692 -2.0033588 -2.0031960 -2.0031792 -2.0029943 -2.0029511 -2.0023418 -2.0023044 -2.0021782 -2.0021037 -1.4537471 -0.4129021 -0.3888752 -0.3708275 -0.2230973 -0.2011307 0.2096346 0.2258410 0.3179010 0.3330443 0.3444542 0.3632502 0.3937742 0.4137792 0.4242429 0.4527122 0.4603483 0.4751770 0.5355084 0.5565181 0.5851555 0.6098069 0.8164717 0.8501970 0.8632368 0.9190090 0.9627696 0.9794832 1.0775916 1.1324164 1.1411141 1.1605182 1.1762049 1.1931650 1.2086267 1.2209212 1.2577894 1.2685692 1.2850628 1.3113270 1.3341128 1.3999631 1.4293023 1.4828113 1.5127850 1.6487250 1.6606697 1.7505835 1.7730869 1.7990192 1.8476959 1.8525619 1.8946540 1.9331103 1.9532314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2336.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 692.239 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.33333 0.52381 371 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854520 -3.3841947 -3.3808814 -3.3796414 -3.3763117 -3.3760427 -2.0033787 -2.0033752 -2.0031933 -2.0031798 -2.0030058 -2.0029537 -2.0023587 -2.0023097 -2.0021828 -2.0020946 -1.4536518 -0.4067841 -0.3954738 -0.3709155 -0.2237441 -0.1996276 0.2082535 0.2259097 0.3167954 0.3373921 0.3411169 0.3641936 0.3924724 0.4178406 0.4197438 0.4517290 0.4605734 0.4758212 0.5346400 0.5652194 0.5690196 0.6086779 0.8245831 0.8583352 0.8683739 0.9044895 0.9499032 0.9757557 1.1097999 1.1325896 1.1389172 1.1621175 1.1879743 1.1936172 1.1998073 1.2262494 1.2499217 1.2583242 1.2932688 1.3344375 1.3545129 1.3803438 1.3925623 1.4867564 1.5091429 1.6506395 1.6937121 1.7415033 1.7632944 1.8229798 1.8261999 1.8720970 1.8954073 1.9382188 1.9909066 1.9976252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 712.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66667 0.52381 372 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837978 -3.3837266 -3.3812964 -3.3812254 -3.3764554 -3.3759159 -2.0033387 -2.0032721 -2.0032185 -2.0031606 -2.0031285 -2.0030410 -2.0023236 -2.0022624 -2.0022047 -2.0021287 -1.4571157 -0.4207884 -0.3853552 -0.3523785 -0.2457317 -0.2008636 0.2378014 0.2520675 0.3163442 0.3205833 0.3270659 0.3521695 0.3885290 0.4411655 0.4605991 0.4622526 0.4625355 0.4783180 0.5829848 0.6084938 0.6391544 0.6820701 0.7394309 0.8187516 0.8735142 0.8985455 0.9214509 0.9237876 1.0125492 1.1059160 1.1225017 1.1239944 1.1563927 1.1658447 1.1748534 1.2080297 1.2385391 1.2493922 1.2888229 1.2910802 1.3223297 1.3325341 1.4326837 1.4575048 1.4734038 1.5460273 1.6306241 1.6760093 1.7626836 1.8197531 1.8610632 1.8975184 1.9584683 1.9728710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.71429 0.52381 373 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844092 -3.3836949 -3.3813198 -3.3806126 -3.3765197 -3.3758546 -2.0033221 -2.0032495 -2.0032116 -2.0031523 -2.0031457 -2.0030519 -2.0023288 -2.0022752 -2.0022070 -2.0021273 -1.4576981 -0.4113139 -0.3901451 -0.3550302 -0.2514531 -0.1990153 0.2434824 0.2562598 0.3136662 0.3185508 0.3244164 0.3592583 0.3797524 0.4429998 0.4634440 0.4700642 0.4736171 0.4828917 0.5825074 0.5952031 0.6464544 0.6800505 0.7413345 0.8266999 0.8607056 0.8843179 0.9287751 0.9396374 1.0344313 1.0796564 1.1096819 1.1232289 1.1427319 1.1666875 1.1829973 1.1962141 1.2484807 1.2532195 1.2664515 1.2852100 1.2998677 1.3539017 1.4144896 1.4429557 1.4968943 1.5602068 1.6499207 1.6757674 1.7346377 1.8181639 1.8483876 1.8796009 1.9238745 1.9616691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11093.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2377.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 693.359 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.76190 0.52381 374 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848735 -3.3836478 -3.3813615 -3.3801480 -3.3765659 -3.3758104 -2.0033095 -2.0032390 -2.0032150 -2.0031516 -2.0031450 -2.0030594 -2.0023249 -2.0022703 -2.0022062 -2.0021257 -1.4581249 -0.4012060 -0.3927084 -0.3610629 -0.2561564 -0.1972635 0.2419129 0.2655157 0.3119854 0.3165552 0.3237981 0.3663336 0.3728041 0.4462915 0.4638563 0.4765335 0.4795467 0.4875380 0.5773731 0.5890918 0.6440528 0.6731852 0.7431372 0.8303674 0.8505605 0.8916210 0.9530314 0.9691568 1.0267923 1.0475601 1.1032679 1.1081806 1.1379482 1.1708433 1.1885834 1.1949356 1.2189576 1.2545821 1.2602691 1.2863666 1.2985518 1.3756852 1.4123532 1.4281404 1.5096066 1.5833657 1.6626485 1.6943477 1.7183591 1.7940467 1.8219439 1.8645000 1.8880418 1.9344590 1.9755612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1157.637 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.14286 0.80952 0.52381 375 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851176 -3.3836226 -3.3813843 -3.3799056 -3.3765904 -3.3757880 -2.0033098 -2.0032345 -2.0032103 -2.0031777 -2.0031639 -2.0030690 -2.0023191 -2.0022641 -2.0022146 -2.0021295 -1.4583506 -0.3982728 -0.3869815 -0.3689420 -0.2588032 -0.1961886 0.2405546 0.2708775 0.3109358 0.3153654 0.3247335 0.3681162 0.3714511 0.4514285 0.4613932 0.4801493 0.4805435 0.4908848 0.5655574 0.6031618 0.6265251 0.6735762 0.7451513 0.8102538 0.8700321 0.9203635 0.9587028 0.9815823 1.0080203 1.0354966 1.0851969 1.1059308 1.1532504 1.1644741 1.1888877 1.1955762 1.1966434 1.2497752 1.2613871 1.2916246 1.2957257 1.3662123 1.4018359 1.4747623 1.5075651 1.6045755 1.6552372 1.6650983 1.7557412 1.7725645 1.7928426 1.8660534 1.8825394 1.9192323 1.9450927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 772.006 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.23810 0.57143 376 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851344 -3.3837866 -3.3812740 -3.3799425 -3.3763224 -3.3760350 -2.0033575 -2.0033376 -2.0031997 -2.0031688 -2.0030218 -2.0029812 -2.0023184 -2.0023082 -2.0021637 -2.0021098 -1.4544306 -0.4168664 -0.3804890 -0.3728775 -0.2268941 -0.2019959 0.2135782 0.2343517 0.3149195 0.3305115 0.3444582 0.3584120 0.3938817 0.4167568 0.4318555 0.4569230 0.4598604 0.4734198 0.5476117 0.5647281 0.6056167 0.6176205 0.7943532 0.8473004 0.8669651 0.9122223 0.9593737 0.9810275 1.0418717 1.1134972 1.1366278 1.1621098 1.1791315 1.1884751 1.2076393 1.2143119 1.2444577 1.2710321 1.2871436 1.3067190 1.3254001 1.3939300 1.4338599 1.4670024 1.4882431 1.6371413 1.6652253 1.7313273 1.7866010 1.8043231 1.8412056 1.8576670 1.9091606 1.9294954 1.9655701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.28571 0.57143 377 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853800 -3.3838115 -3.3812513 -3.3797021 -3.3763463 -3.3760102 -2.0033499 -2.0033403 -2.0031879 -2.0031723 -2.0030302 -2.0029618 -2.0023373 -2.0022916 -2.0021779 -2.0020940 -1.4542986 -0.4079622 -0.3900877 -0.3732895 -0.2283438 -0.1991378 0.2115184 0.2349183 0.3120552 0.3351635 0.3419597 0.3605183 0.3906691 0.4211620 0.4266436 0.4555288 0.4615064 0.4750334 0.5460757 0.5671286 0.5900304 0.6163630 0.8111661 0.8532848 0.8624495 0.9051357 0.9422672 0.9621744 1.0864674 1.1251068 1.1547773 1.1643083 1.1770295 1.1811366 1.2061788 1.2269892 1.2517998 1.2674550 1.2838624 1.3199312 1.3346410 1.3714645 1.3927219 1.4676699 1.4914190 1.6607286 1.6798537 1.7399773 1.7603313 1.8094237 1.8417372 1.8910185 1.9144761 1.9456129 1.9731624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.61905 0.57143 378 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834691 -3.3833882 -3.3816410 -3.3815592 -3.3763814 -3.3759870 -2.0033396 -2.0032718 -2.0032282 -2.0031709 -2.0031064 -2.0030363 -2.0022980 -2.0022717 -2.0021905 -2.0021090 -1.4565375 -0.4279980 -0.3809324 -0.3515315 -0.2410863 -0.2013490 0.2268171 0.2503046 0.3200208 0.3259437 0.3307378 0.3454711 0.3980607 0.4389391 0.4520452 0.4540999 0.4566863 0.4740664 0.5929122 0.6141638 0.6246450 0.6828404 0.7318909 0.8129402 0.8790023 0.8925763 0.9238818 0.9442217 0.9995641 1.1037244 1.1109488 1.1408099 1.1725617 1.1860791 1.1925273 1.2155552 1.2205267 1.2424274 1.2933664 1.2934156 1.3298033 1.3681903 1.4113066 1.4400194 1.5085114 1.5317102 1.6130152 1.6816238 1.7703217 1.7827115 1.8885937 1.9114987 1.9222015 1.9734457 1.9993818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 686.228 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.66667 0.57143 379 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841442 -3.3833539 -3.3816672 -3.3808818 -3.3764519 -3.3759182 -2.0033176 -2.0032681 -2.0032109 -2.0031474 -2.0031132 -2.0030372 -2.0023017 -2.0022702 -2.0021925 -2.0021215 -1.4570133 -0.4201074 -0.3855174 -0.3539349 -0.2451630 -0.1999155 0.2377650 0.2501077 0.3165008 0.3203874 0.3282387 0.3524215 0.3883553 0.4391111 0.4581713 0.4621954 0.4652964 0.4795973 0.5858219 0.6028454 0.6358045 0.6780284 0.7356553 0.8249967 0.8739415 0.8843152 0.9109704 0.9453514 1.0224595 1.0935344 1.1194453 1.1498771 1.1579433 1.1613406 1.1995657 1.2075689 1.2364524 1.2471753 1.2861723 1.2919991 1.3174882 1.3502498 1.4251959 1.4482399 1.4604456 1.5437823 1.6288446 1.6779543 1.7569150 1.8223520 1.8730089 1.8947608 1.9504998 1.9721456 1.9937670 1.9990601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2336.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.71429 0.57143 380 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847060 -3.3832977 -3.3817185 -3.3803222 -3.3765072 -3.3758649 -2.0033086 -2.0032483 -2.0032083 -2.0031424 -2.0031197 -2.0030416 -2.0023112 -2.0022666 -2.0022024 -2.0021255 -1.4573977 -0.4098352 -0.3894832 -0.3596861 -0.2488669 -0.1984738 0.2424355 0.2575623 0.3123536 0.3157408 0.3262112 0.3597028 0.3800958 0.4404416 0.4592596 0.4696802 0.4744992 0.4841050 0.5815790 0.5870937 0.6392160 0.6673277 0.7422096 0.8389311 0.8513375 0.8809592 0.9440305 0.9632681 1.0381636 1.0785829 1.0984077 1.1176679 1.1500452 1.1856385 1.1929572 1.2052464 1.2492334 1.2532505 1.2553177 1.2855435 1.2992307 1.3849688 1.4057047 1.4290290 1.4793380 1.5666410 1.6664365 1.6834833 1.7278474 1.8186459 1.8542940 1.8853782 1.8981015 1.9404454 1.9902454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2387.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 707.419 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.76190 0.57143 381 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850655 -3.3832615 -3.3817518 -3.3799657 -3.3765436 -3.3758311 -2.0033195 -2.0032433 -2.0032157 -2.0031753 -2.0031482 -2.0030522 -2.0022972 -2.0022715 -2.0022230 -2.0021269 -1.4576479 -0.3994353 -0.3912203 -0.3680861 -0.2515478 -0.1973001 0.2423664 0.2682520 0.3059112 0.3165515 0.3237153 0.3650405 0.3745995 0.4447125 0.4575488 0.4749111 0.4771890 0.4877993 0.5704764 0.5893519 0.6276209 0.6638574 0.7505489 0.8087055 0.8708034 0.9048295 0.9733346 0.9924395 1.0081597 1.0629611 1.0872442 1.1097004 1.1493674 1.1747092 1.2007619 1.2048713 1.2183857 1.2547684 1.2561239 1.2870428 1.2970987 1.3801668 1.3882177 1.4593054 1.5010641 1.5924736 1.6640067 1.6982460 1.7368253 1.7881104 1.8090075 1.8523212 1.9061130 1.9312078 1.9720306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.80952 0.57143 382 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851901 -3.3832485 -3.3817629 -3.3798436 -3.3765563 -3.3758189 -2.0033155 -2.0032356 -2.0031854 -2.0031833 -2.0031555 -2.0030401 -2.0022952 -2.0022833 -2.0022176 -2.0021307 -1.4577347 -0.3960894 -0.3882015 -0.3743833 -0.2525278 -0.1968420 0.2422968 0.2728085 0.3028661 0.3187494 0.3213845 0.3666362 0.3729779 0.4499629 0.4534507 0.4767998 0.4771262 0.4891068 0.5652964 0.5988159 0.6134868 0.6649040 0.7576237 0.7920645 0.8794823 0.9405446 0.9563470 0.9837896 1.0372706 1.0499037 1.0812883 1.0855438 1.1703654 1.1778531 1.1857996 1.2049935 1.2074258 1.2556971 1.2557649 1.2873264 1.2981581 1.3687639 1.3839800 1.4786800 1.5171354 1.6152371 1.6493783 1.6795308 1.7617670 1.7623301 1.8025533 1.8523794 1.9059321 1.9251766 1.9580653 1.9947804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10808.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.23810 0.61905 383 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852436 -3.3834003 -3.3816506 -3.3798267 -3.3763771 -3.3759823 -2.0033368 -2.0033277 -2.0032002 -2.0031659 -2.0030492 -2.0029907 -2.0023329 -2.0022966 -2.0021666 -2.0021091 -1.4549890 -0.4110026 -0.3821576 -0.3756408 -0.2326778 -0.1996471 0.2154919 0.2448739 0.3070186 0.3311609 0.3407716 0.3599560 0.3891196 0.4246660 0.4351809 0.4598876 0.4622885 0.4742252 0.5569034 0.5687320 0.6149240 0.6222547 0.7942350 0.8476165 0.8631499 0.9122621 0.9364000 0.9580194 1.0490144 1.1046333 1.1465909 1.1617713 1.1667308 1.1940140 1.2044485 1.2148030 1.2477107 1.2748860 1.2853811 1.3065695 1.3263769 1.3775094 1.3977500 1.4488495 1.4680301 1.6508491 1.6804200 1.7346379 1.7787797 1.8037386 1.8543407 1.8934609 1.9237234 1.9333164 1.9602230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.71429 0.28571 0.61905 384 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853677 -3.3834117 -3.3816394 -3.3797049 -3.3763890 -3.3759699 -2.0033158 -2.0033151 -2.0031971 -2.0031667 -2.0030669 -2.0029777 -2.0023285 -2.0023034 -2.0021871 -2.0021086 -1.4549531 -0.4044737 -0.3888372 -0.3760216 -0.2337258 -0.1980088 0.2146860 0.2453364 0.3051138 0.3354035 0.3379345 0.3612139 0.3871988 0.4294515 0.4305332 0.4592851 0.4636788 0.4744650 0.5555472 0.5711468 0.6073774 0.6221456 0.8054135 0.8411670 0.8652505 0.9096147 0.9287055 0.9449562 1.0820518 1.1146366 1.1373648 1.1534362 1.1913780 1.1922991 1.1958062 1.2307870 1.2332353 1.2733171 1.2820446 1.3234792 1.3346979 1.3509498 1.3744853 1.4580638 1.4721216 1.6721571 1.6976308 1.7073920 1.7641031 1.8104954 1.8331452 1.9146742 1.9433267 1.9492602 1.9803802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2226.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 692.591 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.57143 0.61905 385 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831165 -3.3830282 -3.3820033 -3.3819129 -3.3763023 -3.3760617 -2.0033148 -2.0032662 -2.0031892 -2.0031474 -2.0030491 -2.0030338 -2.0022887 -2.0022710 -2.0021777 -2.0020889 -1.4561200 -0.4331144 -0.3773060 -0.3509183 -0.2380647 -0.2019100 0.2177378 0.2499727 0.3243608 0.3318393 0.3331958 0.3390825 0.4082065 0.4377918 0.4413219 0.4472612 0.4538684 0.4694889 0.6059452 0.6095946 0.6175667 0.6833459 0.7262584 0.8101103 0.8664343 0.9076469 0.9271299 0.9719387 0.9910520 1.0955666 1.0994004 1.1525759 1.1767241 1.1839144 1.1911103 1.2147772 1.2212272 1.2594868 1.2973494 1.2975066 1.3264472 1.3487597 1.4155168 1.4793422 1.5275305 1.5570769 1.6043034 1.6886123 1.6995570 1.7954530 1.8230960 1.9232751 1.9535356 1.9788485 1.9823844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 896.747 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04762 0.61905 0.61905 386 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838435 -3.3829936 -3.3820336 -3.3811889 -3.3763783 -3.3759886 -2.0033282 -2.0032671 -2.0032065 -2.0031538 -2.0030806 -2.0030290 -2.0023093 -2.0022671 -2.0021930 -2.0021020 -1.4564363 -0.4273347 -0.3809701 -0.3530131 -0.2410349 -0.2001146 0.2269468 0.2480561 0.3200784 0.3260575 0.3322349 0.3455301 0.3976574 0.4355992 0.4524798 0.4545772 0.4577579 0.4750676 0.5936013 0.6068493 0.6259016 0.6771085 0.7273190 0.8225536 0.8754800 0.8866224 0.9193218 0.9559930 1.0108985 1.0825089 1.1377711 1.1517021 1.1704806 1.1750308 1.2090500 1.2166254 1.2217254 1.2382013 1.2874593 1.2971873 1.3349166 1.3709974 1.4094305 1.4339453 1.4971265 1.5368792 1.6089569 1.6835794 1.7639930 1.7857840 1.8820890 1.9135328 1.9306556 1.9619891 1.9859830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 695.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.66667 0.61905 387 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844904 -3.3829303 -3.3820931 -3.3805452 -3.3764414 -3.3759269 -2.0033228 -2.0032662 -2.0032027 -2.0031466 -2.0031161 -2.0030405 -2.0023124 -2.0022835 -2.0022018 -2.0021238 -1.4567165 -0.4185053 -0.3848314 -0.3583722 -0.2435228 -0.1988056 0.2377245 0.2490316 0.3156899 0.3182978 0.3310537 0.3526789 0.3882404 0.4347511 0.4541868 0.4624752 0.4686051 0.4802154 0.5801836 0.5944969 0.6317138 0.6644611 0.7334661 0.8394466 0.8720474 0.8797876 0.9226223 0.9708098 1.0362358 1.0710943 1.1275010 1.1364841 1.1647537 1.1822462 1.1982281 1.2150922 1.2373046 1.2459843 1.2780275 1.2915852 1.3132078 1.3823109 1.4037330 1.4486916 1.4591170 1.5516919 1.6402758 1.6844941 1.7487438 1.8221711 1.8799026 1.8942341 1.9270913 1.9443079 1.9719034 1.9937113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.71429 0.61905 388 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849565 -3.3828842 -3.3821368 -3.3800819 -3.3764877 -3.3758821 -2.0033274 -2.0032567 -2.0031999 -2.0031670 -2.0031218 -2.0030333 -2.0023138 -2.0022723 -2.0022232 -2.0021218 -1.4569265 -0.4077040 -0.3878905 -0.3666228 -0.2455708 -0.1977333 0.2405191 0.2611478 0.3054099 0.3171089 0.3284661 0.3587719 0.3811343 0.4367051 0.4531049 0.4689281 0.4744834 0.4845326 0.5732091 0.5815238 0.6254693 0.6568134 0.7443619 0.8221593 0.8783720 0.8931336 0.9672462 0.9870759 1.0291119 1.0664810 1.1045722 1.1259634 1.1522778 1.1862788 1.1999215 1.2107092 1.2392928 1.2491904 1.2622401 1.2845740 1.3005536 1.3721905 1.4055518 1.4573550 1.4854385 1.5761830 1.6739976 1.7007468 1.7282295 1.8109144 1.8353163 1.8536310 1.9234147 1.9288749 1.9770159 1.9978250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.76190 0.61905 389 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852019 -3.3828601 -3.3821596 -3.3798406 -3.3765117 -3.3758589 -2.0033352 -2.0032454 -2.0031974 -2.0031783 -2.0031401 -2.0030308 -2.0023044 -2.0022939 -2.0022230 -2.0021270 -1.4570391 -0.3977939 -0.3889503 -0.3758232 -0.2467803 -0.1970683 0.2408571 0.2748343 0.2943805 0.3196880 0.3244094 0.3621056 0.3773961 0.4418707 0.4486765 0.4725479 0.4752497 0.4870429 0.5668910 0.5845999 0.6087911 0.6567753 0.7623959 0.7898037 0.8910567 0.9298242 0.9809907 0.9909912 1.0296869 1.0695374 1.0809538 1.1030003 1.1655896 1.1844615 1.1961773 1.2045087 1.2215482 1.2518318 1.2650625 1.2843361 1.3016181 1.3507103 1.3946966 1.4820107 1.5229596 1.6097815 1.6558580 1.7059845 1.7507556 1.7727866 1.8007514 1.8336682 1.9151347 1.9497924 1.9620345 1.9926752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.71429 0.23810 0.66667 390 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852914 -3.3829941 -3.3820462 -3.3797710 -3.3764273 -3.3759349 -2.0033040 -2.0033016 -2.0031975 -2.0031617 -2.0030872 -2.0030132 -2.0023247 -2.0023086 -2.0021662 -2.0021159 -1.4556515 -0.4046563 -0.3831928 -0.3786915 -0.2391494 -0.1976365 0.2190378 0.2567241 0.2982276 0.3310399 0.3351517 0.3641031 0.3841904 0.4334454 0.4396617 0.4635366 0.4658429 0.4741781 0.5619275 0.5753082 0.6238637 0.6314002 0.7981159 0.8320734 0.8667944 0.9202121 0.9228366 0.9374913 1.0540189 1.0971911 1.1270393 1.1389877 1.1742568 1.1896239 1.2046819 1.2213852 1.2378674 1.2733548 1.2817213 1.3053172 1.3346093 1.3627636 1.3735155 1.4450126 1.4606573 1.6660075 1.6845019 1.7274447 1.7688955 1.8057831 1.8414703 1.9082457 1.9354156 1.9448282 1.9599292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2418.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52381 0.66667 391 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827500 -3.3826576 -3.3823764 -3.3822816 -3.3762222 -3.3761408 -2.0033283 -2.0032832 -2.0031942 -2.0031495 -2.0030493 -2.0030417 -2.0022906 -2.0022814 -2.0021740 -2.0020902 -1.4559016 -0.4358485 -0.3750525 -0.3505973 -0.2352617 -0.2040768 0.2130040 0.2517602 0.3283713 0.3325044 0.3341391 0.3358371 0.4187439 0.4305130 0.4382353 0.4422645 0.4531713 0.4657562 0.5914186 0.6203393 0.6233622 0.6797958 0.7258073 0.8116681 0.8641884 0.9164415 0.9324561 0.9839068 0.9960732 1.0905063 1.0946918 1.1314474 1.1555156 1.1874299 1.1893370 1.2197854 1.2235752 1.2638685 1.3003129 1.3009052 1.3199434 1.3395417 1.4243078 1.5379999 1.5504118 1.5828998 1.6231897 1.6302059 1.6945140 1.7500960 1.8097979 1.9265636 1.9346114 1.9779582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.57143 0.66667 392 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835118 -3.3826223 -3.3824094 -3.3815225 -3.3763008 -3.3760632 -2.0033283 -2.0032711 -2.0032095 -2.0031513 -2.0030558 -2.0030345 -2.0022932 -2.0022748 -2.0021809 -2.0021010 -1.4560197 -0.4324840 -0.3772301 -0.3523477 -0.2379839 -0.2009622 0.2179301 0.2480080 0.3242498 0.3314614 0.3352948 0.3390785 0.4074021 0.4317767 0.4463246 0.4482562 0.4530368 0.4703189 0.5938937 0.6112538 0.6239047 0.6745815 0.7225497 0.8232341 0.8658172 0.8918997 0.9390618 0.9729806 1.0030160 1.0767087 1.1255155 1.1520562 1.1706583 1.1833518 1.1987860 1.2188389 1.2228766 1.2479619 1.2902488 1.3009955 1.3210855 1.3739945 1.4077336 1.4800900 1.5213610 1.5622932 1.5991931 1.6866995 1.7030441 1.7919775 1.8208903 1.9153729 1.9448376 1.9777377 1.9833979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.61905 0.66667 393 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842286 -3.3825534 -3.3824770 -3.3808113 -3.3763707 -3.3759945 -2.0033292 -2.0032663 -2.0032035 -2.0031451 -2.0030657 -2.0030196 -2.0023084 -2.0022735 -2.0021830 -2.0021049 -1.4561425 -0.4256703 -0.3802850 -0.3572584 -0.2397318 -0.1990064 0.2283716 0.2446862 0.3196075 0.3244381 0.3357283 0.3456859 0.3969152 0.4294578 0.4498237 0.4557070 0.4621684 0.4753844 0.5786027 0.6030808 0.6258153 0.6611665 0.7249878 0.8428822 0.8734565 0.8879812 0.9264832 0.9768520 1.0282574 1.0633673 1.1478358 1.1559214 1.1643815 1.1802560 1.2037163 1.2158707 1.2291846 1.2350929 1.2795342 1.2983634 1.3361465 1.3788423 1.4250543 1.4362069 1.4907359 1.5507529 1.6131780 1.6906611 1.7552941 1.7927022 1.8631515 1.9101879 1.9317790 1.9516594 1.9657898 1.9998803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 700.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.66667 0.66667 394 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847928 -3.3825307 -3.3824988 -3.3802525 -3.3764254 -3.3759402 -2.0033424 -2.0032525 -2.0032034 -2.0031596 -2.0030930 -2.0030198 -2.0023127 -2.0022801 -2.0022086 -2.0021043 -1.4562507 -0.4161116 -0.3833242 -0.3650840 -0.2409604 -0.1978046 0.2370827 0.2492413 0.3117441 0.3189504 0.3340506 0.3520911 0.3885320 0.4292265 0.4486275 0.4627084 0.4711816 0.4802033 0.5677859 0.5847694 0.6220623 0.6517234 0.7345012 0.8389666 0.8890399 0.8939450 0.9448309 0.9915321 1.0439084 1.0577591 1.1274918 1.1409771 1.1662374 1.1863140 1.1957919 1.2064854 1.2416889 1.2469557 1.2723438 1.2904664 1.3082341 1.3802461 1.4176865 1.4680287 1.4776707 1.5627702 1.6581189 1.6880201 1.7468816 1.8188550 1.8597491 1.8817869 1.9050735 1.9259223 1.9604227 1.9980404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1221.998 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.19048 0.71429 0.66667 395 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851538 -3.3825651 -3.3824638 -3.3798968 -3.3764613 -3.3759057 -2.0033412 -2.0032650 -2.0031980 -2.0031750 -2.0031119 -2.0030001 -2.0023064 -2.0022999 -2.0022160 -2.0021216 -1.4563250 -0.4052321 -0.3854608 -0.3748423 -0.2418315 -0.1970504 0.2379319 0.2652460 0.2982909 0.3196093 0.3302646 0.3566359 0.3830809 0.4318424 0.4451418 0.4676660 0.4742391 0.4838602 0.5675810 0.5710914 0.6055998 0.6491462 0.7521184 0.8126463 0.9039545 0.9174421 0.9869507 1.0078619 1.0148378 1.0626813 1.1176187 1.1302476 1.1536453 1.1859438 1.1922368 1.2052519 1.2294812 1.2547403 1.2739414 1.2855511 1.3026821 1.3461231 1.4154848 1.4956112 1.5126767 1.5936191 1.6680022 1.7210930 1.7355590 1.7958255 1.8123064 1.8246508 1.9112002 1.9478745 1.9639240 1.9952650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2267.123 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 855.518 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.23810 0.76190 0.66667 396 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852780 -3.3825778 -3.3824522 -3.3797765 -3.3764742 -3.3758937 -2.0033542 -2.0032749 -2.0032028 -2.0031875 -2.0031266 -2.0030286 -2.0023322 -2.0023179 -2.0022200 -2.0021291 -1.4563515 -0.3982683 -0.3859444 -0.3817057 -0.2421650 -0.1967751 0.2380409 0.2799039 0.2850814 0.3218024 0.3269611 0.3582361 0.3812134 0.4353070 0.4412319 0.4694510 0.4744120 0.4851897 0.5642269 0.5766580 0.5916546 0.6489740 0.7708844 0.7887580 0.9099445 0.9525754 0.9715231 0.9932431 1.0637586 1.0644722 1.0721958 1.1198729 1.1799992 1.1810321 1.1848040 1.1928217 1.2288878 1.2542714 1.2790908 1.2837004 1.3093284 1.3267215 1.4074974 1.5028303 1.5418100 1.6334225 1.6450388 1.7126977 1.7530808 1.7743763 1.7921113 1.8146221 1.9106219 1.9464342 1.9514539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.76190 0.23810 0.71429 397 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852771 -3.3825770 -3.3824526 -3.3797750 -3.3764726 -3.3758936 -2.0032880 -2.0032817 -2.0031917 -2.0031639 -2.0031059 -2.0030300 -2.0023066 -2.0022997 -2.0021672 -2.0021184 -1.4563583 -0.4001042 -0.3817202 -0.3815762 -0.2460335 -0.1960079 0.2236125 0.2695920 0.2899030 0.3278297 0.3309628 0.3686395 0.3799251 0.4406235 0.4459856 0.4679937 0.4694055 0.4740668 0.5627167 0.5847314 0.6250157 0.6487262 0.8064167 0.8130517 0.8727000 0.9161539 0.9181442 0.9410023 1.0427115 1.0886154 1.1062010 1.1125832 1.1694698 1.1900343 1.1970226 1.2240698 1.2249010 1.2687225 1.2836395 1.2916613 1.3342143 1.3496411 1.3898952 1.4424857 1.4617820 1.6634073 1.6874232 1.7236218 1.7770619 1.7989820 1.8442930 1.8823784 1.9168851 1.9360594 1.9688586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.47619 0.71429 398 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827503 -3.3826559 -3.3823769 -3.3822844 -3.3762230 -3.3761415 -2.0033336 -2.0033089 -2.0032035 -2.0031619 -2.0030424 -2.0030385 -2.0022976 -2.0022867 -2.0021790 -2.0020995 -1.4559025 -0.4360516 -0.3745058 -0.3505982 -0.2319891 -0.2084599 0.2132931 0.2561787 0.3262334 0.3278501 0.3363380 0.3365223 0.4196029 0.4296703 0.4397808 0.4410945 0.4544158 0.4636951 0.5762994 0.6236175 0.6381675 0.6709426 0.7320488 0.8169672 0.8726734 0.9200646 0.9391587 0.9820494 1.0006050 1.0852944 1.0872074 1.1093196 1.1414931 1.1756127 1.1891979 1.2157000 1.2235818 1.2573461 1.2969243 1.3018744 1.3121465 1.3724477 1.4350980 1.5391874 1.5621127 1.6014315 1.6328093 1.6553706 1.6981222 1.7099126 1.8225772 1.8956660 1.9248902 1.9646258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2114.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.52381 0.71429 399 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831568 -3.3827873 -3.3822480 -3.3818786 -3.3762208 -3.3761415 -2.0033330 -2.0032922 -2.0032087 -2.0031542 -2.0030486 -2.0030374 -2.0022927 -2.0022874 -2.0021677 -2.0020909 -1.4558019 -0.4352562 -0.3748723 -0.3520006 -0.2347527 -0.2037928 0.2131130 0.2503655 0.3284680 0.3320930 0.3327693 0.3388535 0.4171360 0.4260101 0.4423616 0.4441355 0.4516992 0.4664168 0.5826193 0.6175523 0.6322072 0.6685237 0.7243245 0.8245417 0.8663777 0.8980797 0.9489209 0.9868367 1.0013597 1.0826510 1.1080117 1.1269230 1.1539621 1.1850081 1.1909275 1.2226301 1.2264259 1.2518160 1.2953826 1.3068195 1.3104692 1.3699073 1.4180744 1.5405284 1.5519568 1.5841706 1.6216800 1.6278238 1.6975310 1.7518328 1.8029837 1.9045655 1.9315030 1.9859856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.57143 0.71429 400 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839275 -3.3828613 -3.3821754 -3.3811132 -3.3762956 -3.3760667 -2.0033318 -2.0032895 -2.0032091 -2.0031559 -2.0030371 -2.0030246 -2.0022907 -2.0022728 -2.0021744 -2.0020896 -1.4557282 -0.4307957 -0.3765556 -0.3564541 -0.2364894 -0.2002992 0.2193065 0.2441674 0.3232975 0.3304824 0.3382000 0.3405674 0.4056285 0.4243828 0.4469720 0.4505081 0.4557781 0.4704819 0.5742384 0.6122881 0.6245664 0.6550913 0.7228148 0.8487044 0.8659879 0.8873866 0.9549624 0.9797986 1.0220361 1.0642751 1.1365745 1.1456171 1.1652214 1.1810590 1.2106375 1.2191568 1.2228860 1.2338453 1.2830316 1.2999928 1.3334463 1.3871407 1.4206904 1.4842008 1.5209599 1.5772950 1.5968426 1.6879324 1.7111359 1.7881683 1.8090116 1.9037284 1.9340342 1.9703944 1.9799863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2336.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 692.239 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.61905 0.71429 401 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845774 -3.3829253 -3.3821138 -3.3804729 -3.3763583 -3.3760044 -2.0033538 -2.0032951 -2.0032116 -2.0031698 -2.0030595 -2.0030140 -2.0023168 -2.0022811 -2.0021837 -2.0020981 -1.4556813 -0.4231194 -0.3789170 -0.3637340 -0.2372535 -0.1982738 0.2305873 0.2406487 0.3183449 0.3234686 0.3393258 0.3456720 0.3962625 0.4227338 0.4448383 0.4570753 0.4666844 0.4751037 0.5613575 0.5912334 0.6201523 0.6458265 0.7292633 0.8467788 0.8954635 0.9021889 0.9394438 0.9933520 1.0418416 1.0615839 1.1388677 1.1526277 1.1597096 1.1865031 1.1904234 1.2090599 1.2374743 1.2433533 1.2737138 1.2988778 1.3241667 1.3909166 1.4321317 1.4794277 1.4962094 1.5639224 1.6247662 1.6950557 1.7496978 1.8008157 1.8373135 1.8987436 1.9194628 1.9230261 1.9564205 1.9931983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10997.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.66667 0.71429 402 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850466 -3.3829707 -3.3820692 -3.3800111 -3.3764044 -3.3759590 -2.0033417 -2.0032894 -2.0032048 -2.0031675 -2.0030852 -2.0029848 -2.0023145 -2.0023054 -2.0022103 -2.0021051 -1.4556561 -0.4131344 -0.3811142 -0.3732382 -0.2375996 -0.1972094 0.2349425 0.2502508 0.3080757 0.3205988 0.3364472 0.3510363 0.3895423 0.4231293 0.4414896 0.4626294 0.4729202 0.4793604 0.5569099 0.5703847 0.6049580 0.6410003 0.7456855 0.8367145 0.9067793 0.9241716 0.9677724 1.0001811 1.0396417 1.0655779 1.1346239 1.1421775 1.1587680 1.1694574 1.1928705 1.2080802 1.2305657 1.2591254 1.2780350 1.2877396 1.3047230 1.3683756 1.4388249 1.4998039 1.5151761 1.5798333 1.6686000 1.6907666 1.7526900 1.8087565 1.8343368 1.8441465 1.8927834 1.9307816 1.9416105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.71429 0.71429 403 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852921 -3.3829947 -3.3820459 -3.3797707 -3.3764285 -3.3759352 -2.0033509 -2.0032728 -2.0032003 -2.0031754 -2.0030966 -2.0029991 -2.0023294 -2.0023055 -2.0022104 -2.0021128 -1.4556457 -0.4030673 -0.3833638 -0.3820516 -0.2377821 -0.1967240 0.2346597 0.2653296 0.2955707 0.3218597 0.3324408 0.3541100 0.3860245 0.4254755 0.4372194 0.4658233 0.4743237 0.4820300 0.5575607 0.5661927 0.5840235 0.6392205 0.7674987 0.8130773 0.9248182 0.9471568 0.9841494 0.9970639 1.0418386 1.0748729 1.1053669 1.1434450 1.1553230 1.1645672 1.1910730 1.1970839 1.2325307 1.2617660 1.2841355 1.2926892 1.3071810 1.3329708 1.4267306 1.5269433 1.5429468 1.6228528 1.6591420 1.7251539 1.7442301 1.7839006 1.7967219 1.8046206 1.8997873 1.9353171 1.9513815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.42857 0.76190 404 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831177 -3.3830279 -3.3820042 -3.3819152 -3.3763025 -3.3760630 -2.0033268 -2.0033087 -2.0032028 -2.0031613 -2.0030797 -2.0030345 -2.0023018 -2.0022758 -2.0021760 -2.0021075 -1.4561227 -0.4337065 -0.3756617 -0.3509216 -0.2298551 -0.2132208 0.2181047 0.2633087 0.3187132 0.3219323 0.3341817 0.3422119 0.4091110 0.4398786 0.4404682 0.4464070 0.4567517 0.4638080 0.5644696 0.6270831 0.6503593 0.6592823 0.7441736 0.8251639 0.8894943 0.9168078 0.9465146 0.9789031 0.9934335 1.0695390 1.0844314 1.0872772 1.1368486 1.1579796 1.1846630 1.2048342 1.2211295 1.2651702 1.2944288 1.2997862 1.3084948 1.3992555 1.4500169 1.4911507 1.5845590 1.5952882 1.6326512 1.6986961 1.7062949 1.7543055 1.8395510 1.8529391 1.9121019 1.9578059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 849.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04762 0.47619 0.76190 405 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831576 -3.3827876 -3.3822475 -3.3818789 -3.3762220 -3.3761416 -2.0033251 -2.0033135 -2.0032028 -2.0031549 -2.0030487 -2.0030360 -2.0022961 -2.0022847 -2.0021774 -2.0020992 -1.4558031 -0.4354986 -0.3742238 -0.3520052 -0.2307847 -0.2090379 0.2130982 0.2555027 0.3260782 0.3280032 0.3325102 0.3413937 0.4176845 0.4260901 0.4429143 0.4436067 0.4527868 0.4640206 0.5704441 0.6221480 0.6435407 0.6593945 0.7327167 0.8267400 0.8778823 0.9046330 0.9528873 0.9860669 1.0032504 1.0847060 1.0943813 1.1013158 1.1345818 1.1736509 1.1912464 1.2161454 1.2229447 1.2592127 1.2956703 1.3043037 1.3126732 1.3860913 1.4310984 1.5371332 1.5765173 1.5929962 1.6358596 1.6581423 1.7036258 1.7083538 1.8150578 1.8733589 1.9242240 1.9766465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.52381 0.76190 406 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835946 -3.3832371 -3.3818037 -3.3814474 -3.3762190 -3.3761428 -2.0033311 -2.0033032 -2.0032076 -2.0031631 -2.0030393 -2.0030276 -2.0022958 -2.0022868 -2.0021862 -2.0020968 -1.4555116 -0.4335710 -0.3741887 -0.3560381 -0.2327995 -0.2037137 0.2137513 0.2465728 0.3269363 0.3314701 0.3335207 0.3435939 0.4136713 0.4192059 0.4458641 0.4482380 0.4509425 0.4663564 0.5678114 0.6177394 0.6310357 0.6467328 0.7277810 0.8483580 0.8639472 0.8958541 0.9721301 0.9796917 1.0216205 1.0764964 1.1111485 1.1234999 1.1403646 1.1914318 1.2000531 1.2212136 1.2255114 1.2477883 1.2906135 1.3006037 1.3272103 1.3986794 1.4093310 1.5480774 1.5535904 1.5915274 1.6233772 1.6281496 1.7091151 1.7443727 1.7977055 1.8805536 1.9306819 1.9889701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 699.483 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.57143 0.76190 407 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843143 -3.3833087 -3.3817367 -3.3807378 -3.3762884 -3.3760721 -2.0033389 -2.0033027 -2.0032120 -2.0031692 -2.0030224 -2.0030086 -2.0023148 -2.0022863 -2.0021746 -2.0020967 -1.4552704 -0.4281572 -0.3753298 -0.3627453 -0.2336718 -0.2000772 0.2210835 0.2391760 0.3222586 0.3296236 0.3390373 0.3448260 0.4036393 0.4172367 0.4423835 0.4531840 0.4612268 0.4700592 0.5560508 0.5987469 0.6203415 0.6386362 0.7306488 0.8502822 0.8846110 0.9098299 0.9552588 1.0000383 1.0381586 1.0682414 1.1215153 1.1390490 1.1617524 1.1788676 1.2014826 1.2160145 1.2289638 1.2484500 1.2777103 1.3009418 1.3403483 1.3792796 1.4608984 1.4979707 1.5305481 1.5890189 1.6027072 1.6907982 1.7151151 1.7851740 1.7927949 1.8925059 1.9246020 1.9529184 1.9729420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.61905 0.76190 408 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848816 -3.3833646 -3.3816842 -3.3801807 -3.3763423 -3.3760170 -2.0033590 -2.0033004 -2.0032069 -2.0031678 -2.0030414 -2.0029727 -2.0023004 -2.0022847 -2.0021795 -2.0020888 -1.4550925 -0.4198622 -0.3769846 -0.3716886 -0.2337101 -0.1981378 0.2317490 0.2366986 0.3169099 0.3236387 0.3415347 0.3467504 0.3961739 0.4160832 0.4383053 0.4582004 0.4701749 0.4742305 0.5470490 0.5723577 0.6071907 0.6324086 0.7449704 0.8503903 0.9078053 0.9362154 0.9521599 1.0004581 1.0525793 1.0766881 1.1182734 1.1379582 1.1622862 1.1830217 1.1935843 1.2076630 1.2283720 1.2616435 1.2770840 1.2989258 1.3087627 1.3980461 1.4583240 1.5064921 1.5328125 1.5784368 1.6363981 1.6926393 1.7507424 1.7960385 1.8236254 1.8770958 1.8904721 1.9191512 1.9308511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10997.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.66667 0.76190 409 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852440 -3.3834006 -3.3816510 -3.3798266 -3.3763766 -3.3759826 -2.0033551 -2.0033073 -2.0032023 -2.0031697 -2.0030572 -2.0029851 -2.0023216 -2.0023091 -2.0021867 -2.0020936 -1.4549845 -0.4098859 -0.3820498 -0.3782426 -0.2335392 -0.1972675 0.2311696 0.2498585 0.3067569 0.3221906 0.3385535 0.3505548 0.3914970 0.4166952 0.4339280 0.4620489 0.4740955 0.4776242 0.5468040 0.5560300 0.5864368 0.6285700 0.7676266 0.8398309 0.9246795 0.9529700 0.9721980 1.0132299 1.0345645 1.0873324 1.1158221 1.1384151 1.1482351 1.1722932 1.1934647 1.2020382 1.2282135 1.2711277 1.2859444 1.2915320 1.3078398 1.3654025 1.4527151 1.5345562 1.5520111 1.6074088 1.6623884 1.7008908 1.7582287 1.7896515 1.8165204 1.8191036 1.8854947 1.9184185 1.9373357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.71429 0.76190 410 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853683 -3.3834126 -3.3816388 -3.3797051 -3.3763881 -3.3759704 -2.0033503 -2.0032967 -2.0031885 -2.0031777 -2.0030687 -2.0029530 -2.0023522 -2.0022886 -2.0021944 -2.0020802 -1.4549483 -0.4029667 -0.3890107 -0.3787949 -0.2334638 -0.1970194 0.2306142 0.2578057 0.3003334 0.3226549 0.3364693 0.3520842 0.3899039 0.4176932 0.4314006 0.4635201 0.4747573 0.4790194 0.5446662 0.5599943 0.5712614 0.6271855 0.7834808 0.8260258 0.9373044 0.9694103 0.9791105 0.9896822 1.0706832 1.0754738 1.1053648 1.1173313 1.1658649 1.1660163 1.1834918 1.2010346 1.2348530 1.2660879 1.2891520 1.3089610 1.3097572 1.3409969 1.4429658 1.5545461 1.5578379 1.6377787 1.6631784 1.7158775 1.7543854 1.7793385 1.7907855 1.7951582 1.8921016 1.9254204 1.9444192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.38095 0.80952 411 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834692 -3.3833873 -3.3816400 -3.3815586 -3.3763800 -3.3759875 -2.0033196 -2.0032864 -2.0031949 -2.0031638 -2.0030865 -2.0030212 -2.0022934 -2.0022606 -2.0021553 -2.0021066 -1.4565418 -0.4289205 -0.3782166 -0.3515355 -0.2346252 -0.2122977 0.2260312 0.2723050 0.3073637 0.3182559 0.3303025 0.3482587 0.3990014 0.4417905 0.4511818 0.4535771 0.4594684 0.4657959 0.5575406 0.6260455 0.6521061 0.6603445 0.7579555 0.8353147 0.9028315 0.9111832 0.9538709 0.9696229 0.9905769 1.0597685 1.0686905 1.0878872 1.1128991 1.1379626 1.1682202 1.2165697 1.2205091 1.2725137 1.2924667 1.2942973 1.3104272 1.3729189 1.4721649 1.4975855 1.5378230 1.6303748 1.6488962 1.6965190 1.7420560 1.8113537 1.8172497 1.8529641 1.9076347 1.9551480 1.9973802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.42857 0.80952 412 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835125 -3.3826220 -3.3824107 -3.3815230 -3.3763012 -3.3760637 -2.0033248 -2.0033143 -2.0032040 -2.0031468 -2.0030742 -2.0030286 -2.0022953 -2.0022802 -2.0021731 -2.0021090 -1.4560230 -0.4331916 -0.3752783 -0.3523617 -0.2278622 -0.2146546 0.2173842 0.2634730 0.3169619 0.3230825 0.3325590 0.3451952 0.4082177 0.4330445 0.4472055 0.4476531 0.4552823 0.4634939 0.5609839 0.6262338 0.6468129 0.6554675 0.7461047 0.8323541 0.8952783 0.9093333 0.9514973 0.9790489 1.0026184 1.0625355 1.0769028 1.0971641 1.1180961 1.1713713 1.1855611 1.2051971 1.2207942 1.2692201 1.2943041 1.3006890 1.3116586 1.4030485 1.4480083 1.4931139 1.5744004 1.6115370 1.6360640 1.6958964 1.7220140 1.7509096 1.8293883 1.8347066 1.9179952 1.9656746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2114.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 1243.979 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 1.09524 0.47619 0.80952 413 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835956 -3.3832367 -3.3818038 -3.3814468 -3.3762198 -3.3761426 -2.0033296 -2.0033149 -2.0031981 -2.0031661 -2.0030303 -2.0030255 -2.0022920 -2.0022833 -2.0021831 -2.0020997 -1.4555129 -0.4338384 -0.3734858 -0.3560526 -0.2282622 -0.2095094 0.2125207 0.2517992 0.3248650 0.3292790 0.3316506 0.3466620 0.4131119 0.4205987 0.4464626 0.4495110 0.4498945 0.4635114 0.5615472 0.6205062 0.6364919 0.6426919 0.7381434 0.8424439 0.8747648 0.9070331 0.9704505 0.9802400 1.0218002 1.0788674 1.0848660 1.1044456 1.1272097 1.1908986 1.1939443 1.2191305 1.2222764 1.2633586 1.2948638 1.3030664 1.3247159 1.4049280 1.4147446 1.5370369 1.5779643 1.5987267 1.6407449 1.6616665 1.6990923 1.7250526 1.8077423 1.8507067 1.9272368 1.9869988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 790.157 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.14286 0.52381 0.80952 414 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840109 -3.3836741 -3.3813762 -3.3810407 -3.3762161 -3.3761440 -2.0033475 -2.0033204 -2.0032025 -2.0031744 -2.0030237 -2.0030165 -2.0022910 -2.0022793 -2.0021813 -2.0020962 -1.4550556 -0.4308964 -0.3730538 -0.3622338 -0.2295284 -0.2039099 0.2140728 0.2410506 0.3255594 0.3306068 0.3360924 0.3485801 0.4098249 0.4127627 0.4416641 0.4521188 0.4560326 0.4657676 0.5527220 0.6053737 0.6220282 0.6327968 0.7373561 0.8545797 0.8690802 0.9213240 0.9592211 1.0114171 1.0400265 1.0686745 1.1064366 1.1160535 1.1401544 1.1894644 1.2096468 1.2189591 1.2247444 1.2595887 1.2842730 1.3018339 1.3487881 1.3752879 1.4463591 1.5543005 1.5649890 1.5969540 1.6288306 1.6332296 1.7186936 1.7276866 1.7985793 1.8694043 1.9258987 1.9850953 1.9928035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1991.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.57143 0.80952 415 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846628 -3.3837388 -3.3813171 -3.3804019 -3.3762779 -3.3760791 -2.0033517 -2.0033141 -2.0031922 -2.0031704 -2.0030132 -2.0029843 -2.0023157 -2.0022858 -2.0021727 -2.0020878 -1.4546858 -0.4247420 -0.3736603 -0.3705156 -0.2296804 -0.2004253 0.2222716 0.2330806 0.3220574 0.3287257 0.3402185 0.3493651 0.4021307 0.4106927 0.4361302 0.4552024 0.4657396 0.4694462 0.5412031 0.5760603 0.6109678 0.6247032 0.7483331 0.8549022 0.9000390 0.9316404 0.9594295 1.0174947 1.0530994 1.0777351 1.1025436 1.1399814 1.1551180 1.1809864 1.1996460 1.2125909 1.2260255 1.2674073 1.2788313 1.3050041 1.3198354 1.4016967 1.4878045 1.5236479 1.5539716 1.5947613 1.6129443 1.6913265 1.7136955 1.7636481 1.8029985 1.8835769 1.9071328 1.9365234 1.9458417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2505.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 700.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.61905 0.80952 416 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851340 -3.3837863 -3.3812745 -3.3799420 -3.3763220 -3.3760340 -2.0033530 -2.0033088 -2.0031988 -2.0031650 -2.0030353 -2.0029625 -2.0023249 -2.0023090 -2.0021763 -2.0020857 -1.4544275 -0.4161474 -0.3803668 -0.3745912 -0.2292492 -0.1987433 0.2279282 0.2351517 0.3164701 0.3240196 0.3424166 0.3500846 0.3969622 0.4098596 0.4312209 0.4585813 0.4717132 0.4736901 0.5357366 0.5522507 0.5916811 0.6186871 0.7705766 0.8583696 0.9194176 0.9519011 0.9670504 1.0117813 1.0571888 1.0848124 1.1032309 1.1392097 1.1568127 1.1858703 1.1950203 1.2057316 1.2176597 1.2804675 1.2871728 1.2901407 1.3133744 1.4017923 1.4820286 1.5330608 1.5731101 1.5985939 1.6400579 1.6881175 1.7545303 1.7781378 1.8272469 1.8520106 1.8723676 1.9014591 1.9297514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.66667 0.80952 417 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853802 -3.3838112 -3.3812520 -3.3797027 -3.3763453 -3.3760104 -2.0033650 -2.0033142 -2.0031921 -2.0031755 -2.0030359 -2.0029507 -2.0023559 -2.0022994 -2.0021794 -2.0020830 -1.4542950 -0.4069301 -0.3901239 -0.3752656 -0.2288849 -0.1981225 0.2258678 0.2460260 0.3087768 0.3227874 0.3414102 0.3517475 0.3943575 0.4102289 0.4274585 0.4610251 0.4745588 0.4754457 0.5340462 0.5436275 0.5743329 0.6153227 0.7936079 0.8490965 0.9340321 0.9700431 0.9766529 1.0075700 1.0546256 1.0889610 1.0973168 1.1285822 1.1561572 1.1827310 1.1879047 1.2028773 1.2289589 1.2686264 1.2918528 1.3087316 1.3255442 1.3701093 1.4662151 1.5611094 1.5767820 1.6225251 1.6667764 1.7059349 1.7623146 1.7797563 1.7968088 1.8086951 1.8856629 1.9085426 1.9398393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.33333 0.85714 418 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837985 -3.3837268 -3.3812959 -3.3812250 -3.3764543 -3.3759166 -2.0033277 -2.0032789 -2.0031935 -2.0031641 -2.0031375 -2.0030423 -2.0023305 -2.0022579 -2.0021737 -2.0021197 -1.4571212 -0.4219218 -0.3817152 -0.3523842 -0.2453091 -0.2063971 0.2346722 0.2782944 0.3008974 0.3154130 0.3257882 0.3542316 0.3894401 0.4446892 0.4614847 0.4616305 0.4623194 0.4687241 0.5567712 0.6152041 0.6564961 0.6695974 0.7661372 0.8453162 0.8827887 0.9340321 0.9572549 0.9609271 0.9990158 1.0377020 1.0767385 1.0826960 1.0923813 1.1224490 1.1406963 1.2086768 1.2418230 1.2746583 1.2881611 1.2889226 1.3141869 1.3304312 1.4489319 1.5255223 1.5494582 1.6536540 1.6689712 1.6930272 1.7399145 1.7804012 1.8419199 1.8580602 1.9186019 1.9642681 1.9704381 1.9966033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.38095 0.85714 419 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838445 -3.3829936 -3.3820345 -3.3811885 -3.3763783 -3.3759894 -2.0033234 -2.0032976 -2.0032030 -2.0031801 -2.0030887 -2.0030298 -2.0023180 -2.0022689 -2.0021721 -2.0021155 -1.4564414 -0.4284419 -0.3777439 -0.3530390 -0.2333605 -0.2129693 0.2246720 0.2737138 0.3047399 0.3194386 0.3294938 0.3505719 0.3985869 0.4382306 0.4539706 0.4549482 0.4583551 0.4647776 0.5560385 0.6232305 0.6442115 0.6630002 0.7601607 0.8415790 0.9036005 0.9161489 0.9429975 0.9747199 1.0040628 1.0466598 1.0639456 1.0767993 1.1169737 1.1543737 1.1693785 1.2156406 1.2203112 1.2755633 1.2919834 1.2954815 1.3127269 1.3736992 1.4711914 1.4987983 1.5293887 1.6397615 1.6552254 1.7040584 1.7483547 1.7902048 1.8244594 1.8459199 1.9127434 1.9571876 1.9868841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.42857 0.85714 420 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839292 -3.3828620 -3.3821757 -3.3811142 -3.3762961 -3.3760679 -2.0033272 -2.0033148 -2.0032040 -2.0031779 -2.0030566 -2.0030247 -2.0023179 -2.0022760 -2.0021751 -2.0021064 -1.4557318 -0.4315782 -0.3744376 -0.3565012 -0.2248413 -0.2154818 0.2152917 0.2597203 0.3158229 0.3262640 0.3314264 0.3501306 0.4056801 0.4265993 0.4494170 0.4516757 0.4545129 0.4621828 0.5572841 0.6197070 0.6319174 0.6520014 0.7516214 0.8418243 0.8882065 0.9178615 0.9586112 0.9769424 1.0168242 1.0547243 1.0637237 1.0935786 1.1394765 1.1865980 1.1926526 1.2093442 1.2195660 1.2739843 1.2942169 1.3034184 1.3228460 1.4064451 1.4332890 1.4903769 1.5555618 1.6299194 1.6435318 1.6921471 1.7428708 1.7545231 1.8198905 1.8207026 1.9259443 1.9793519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2105.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.47619 0.85714 421 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840120 -3.3836720 -3.3813764 -3.3810406 -3.3762162 -3.3761440 -2.0033323 -2.0033271 -2.0032008 -2.0031730 -2.0030145 -2.0030100 -2.0022866 -2.0022759 -2.0021772 -2.0020953 -1.4550569 -0.4311722 -0.3723499 -0.3622614 -0.2245922 -0.2098925 0.2109963 0.2453584 0.3241704 0.3295620 0.3350449 0.3516192 0.4077846 0.4157257 0.4427721 0.4528959 0.4540346 0.4629740 0.5518121 0.6065666 0.6238249 0.6341977 0.7475320 0.8523498 0.8677736 0.9284188 0.9569706 1.0112859 1.0355101 1.0525263 1.0879351 1.1225749 1.1299263 1.1943663 1.2078076 1.2202252 1.2235042 1.2715184 1.2913288 1.3038628 1.3465495 1.3875879 1.4285222 1.5399602 1.5670242 1.6144691 1.6475275 1.6681207 1.6869317 1.7391738 1.8086228 1.8447658 1.9300999 1.9833134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.52381 0.85714 422 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843962 -3.3840858 -3.3809759 -3.3806693 -3.3762116 -3.3761458 -2.0033820 -2.0033234 -2.0031943 -2.0031776 -2.0030037 -2.0029970 -2.0023149 -2.0022937 -2.0021739 -2.0020944 -1.4544732 -0.4274047 -0.3715627 -0.3699029 -0.2251371 -0.2044595 0.2135964 0.2336136 0.3260309 0.3298469 0.3391713 0.3534921 0.4054787 0.4081758 0.4353867 0.4537943 0.4609775 0.4659147 0.5400772 0.5806871 0.6151299 0.6198296 0.7540976 0.8578295 0.8835363 0.9271895 0.9630391 1.0384773 1.0471727 1.0669375 1.1098467 1.1218484 1.1485887 1.1851963 1.2073684 1.2157035 1.2257270 1.2749850 1.2824545 1.3072469 1.3358095 1.3913590 1.4791360 1.5608699 1.5816693 1.6001105 1.6316704 1.6404787 1.7123128 1.7206817 1.8076767 1.8697691 1.9101038 1.9679805 1.9855551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1991.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1089.272 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.23810 0.57143 0.85714 423 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849644 -3.3841433 -3.3809247 -3.3801148 -3.3762648 -3.3760888 -2.0033846 -2.0033191 -2.0031780 -2.0031679 -2.0029972 -2.0029432 -2.0023182 -2.0023059 -2.0021644 -2.0020746 -1.4540254 -0.4207907 -0.3790023 -0.3716712 -0.2247293 -0.2014147 0.2223157 0.2254458 0.3227280 0.3276651 0.3422667 0.3545565 0.4011869 0.4053977 0.4293677 0.4552699 0.4678440 0.4704909 0.5297968 0.5531319 0.5977238 0.6107663 0.7744019 0.8656377 0.9114672 0.9330171 0.9669540 1.0298309 1.0695458 1.0741463 1.1144450 1.1375808 1.1568751 1.1854029 1.1992055 1.2091547 1.2142679 1.2854659 1.2884683 1.2983208 1.3178794 1.4220975 1.5090342 1.5483416 1.5858050 1.5965727 1.6203441 1.6860202 1.7149609 1.7524454 1.8137646 1.8750286 1.8824069 1.9124512 1.9488736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 691.224 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.61905 0.85714 424 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853276 -3.3841804 -3.3808923 -3.3797619 -3.3762990 -3.3760533 -2.0033693 -2.0033128 -2.0031786 -2.0031672 -2.0030000 -2.0029472 -2.0023392 -2.0023032 -2.0021619 -2.0020796 -1.4537447 -0.4123030 -0.3888215 -0.3720761 -0.2240716 -0.2001219 0.2208166 0.2332267 0.3171274 0.3237284 0.3444197 0.3551819 0.3983873 0.4047595 0.4247220 0.4581622 0.4702768 0.4749539 0.5254229 0.5337853 0.5795605 0.6051371 0.7997202 0.8690848 0.9248724 0.9610590 0.9699718 1.0182631 1.0578103 1.0826175 1.1110005 1.1465584 1.1517808 1.1930911 1.1934422 1.2047065 1.2156497 1.2724114 1.2929912 1.3103903 1.3379892 1.4058612 1.4962276 1.5622407 1.5907022 1.6026804 1.6606020 1.6848642 1.7602663 1.7721067 1.8162722 1.8396402 1.8661682 1.8921878 1.9376849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.33333 0.66667 0.85714 425 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854526 -3.3841935 -3.3808810 -3.3796400 -3.3763103 -3.3760403 -2.0033544 -2.0033111 -2.0031710 -2.0031579 -2.0029996 -2.0029455 -2.0023582 -2.0022891 -2.0021606 -2.0020680 -1.4536491 -0.4058705 -0.3956671 -0.3722735 -0.2237845 -0.1997925 0.2193556 0.2386638 0.3132653 0.3225933 0.3449385 0.3555574 0.3974800 0.4048417 0.4227176 0.4599152 0.4710798 0.4760226 0.5220989 0.5302017 0.5712678 0.6032107 0.8131108 0.8664443 0.9299147 0.9728374 0.9836689 1.0031625 1.0568850 1.0885660 1.0906280 1.1467588 1.1613873 1.1835774 1.1938628 1.2061664 1.2246939 1.2623687 1.2952525 1.3256599 1.3529480 1.3855452 1.4822640 1.5773037 1.5876267 1.6067417 1.6755955 1.7114293 1.7732285 1.7807959 1.7887420 1.8084554 1.8937432 1.8952255 1.9514203 1.9588110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2276.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.28571 0.90476 426 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840983 -3.3840401 -3.3809791 -3.3809201 -3.3765232 -3.3758519 -2.0033281 -2.0032711 -2.0031953 -2.0031772 -2.0031547 -2.0030744 -2.0023474 -2.0023107 -2.0021881 -2.0021465 -1.4578082 -0.4130477 -0.3856975 -0.3533889 -0.2578392 -0.1993567 0.2391754 0.2764123 0.3069337 0.3133949 0.3230317 0.3598684 0.3805758 0.4479804 0.4631841 0.4698602 0.4717121 0.4732376 0.5625739 0.6008612 0.6669555 0.6792982 0.7613961 0.8510736 0.8695196 0.9450388 0.9533132 0.9680675 1.0105012 1.0259197 1.0529430 1.0888583 1.0932681 1.1063664 1.1246097 1.1980162 1.2566742 1.2717625 1.2768146 1.2835967 1.3030844 1.3197424 1.4040601 1.5481148 1.5959162 1.6525806 1.6792668 1.6816519 1.7190882 1.7752633 1.8151570 1.8610140 1.9142989 1.9232473 1.9853953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2071.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 712.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.33333 0.90476 427 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841453 -3.3833539 -3.3816683 -3.3808832 -3.3764517 -3.3759194 -2.0033290 -2.0032896 -2.0031988 -2.0031827 -2.0031325 -2.0030428 -2.0023214 -2.0022777 -2.0021751 -2.0021302 -1.4570199 -0.4214785 -0.3811857 -0.3539759 -0.2445772 -0.2064165 0.2328104 0.2819061 0.2962249 0.3167862 0.3250409 0.3564571 0.3892813 0.4428481 0.4608390 0.4617782 0.4635994 0.4677874 0.5567691 0.6108641 0.6514975 0.6710356 0.7681583 0.8523099 0.8869715 0.9320922 0.9385356 0.9753297 1.0102471 1.0321380 1.0516300 1.0693077 1.1186760 1.1332156 1.1464862 1.2078599 1.2415224 1.2769171 1.2876932 1.2893191 1.3162188 1.3323567 1.4479870 1.5198221 1.5411911 1.6557971 1.6789111 1.7095036 1.7433357 1.7669041 1.8410887 1.8691872 1.9126086 1.9367395 1.9847353 1.9891658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2044.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.38095 0.90476 428 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842298 -3.3825539 -3.3824780 -3.3808115 -3.3763709 -3.3759955 -2.0033250 -2.0033101 -2.0032023 -2.0031790 -2.0030799 -2.0030264 -2.0023223 -2.0022890 -2.0021747 -2.0021178 -1.4561482 -0.4269021 -0.3767754 -0.3573454 -0.2314352 -0.2124733 0.2210428 0.2700109 0.3040027 0.3230443 0.3292547 0.3549320 0.3973077 0.4325780 0.4543536 0.4554031 0.4611990 0.4624653 0.5563401 0.6104692 0.6361298 0.6607967 0.7646752 0.8475916 0.9004443 0.9263165 0.9342799 0.9731976 1.0120435 1.0329516 1.0510084 1.0916550 1.1467812 1.1675277 1.1848835 1.2138955 1.2206995 1.2797122 1.2918206 1.2996924 1.3223996 1.3755849 1.4594491 1.4868638 1.5071704 1.6465458 1.6702984 1.7033597 1.7664489 1.7838891 1.8319900 1.8429151 1.9162556 1.9656244 1.9758119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.42857 0.90476 429 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843161 -3.3833081 -3.3817373 -3.3807375 -3.3762884 -3.3760730 -2.0033265 -2.0033167 -2.0031901 -2.0031827 -2.0030392 -2.0030168 -2.0023143 -2.0022721 -2.0021675 -2.0020965 -1.4552741 -0.4289671 -0.3732052 -0.3628341 -0.2212820 -0.2154365 0.2117828 0.2518722 0.3165806 0.3301700 0.3333287 0.3544895 0.4022948 0.4211832 0.4454227 0.4532585 0.4568166 0.4630700 0.5533537 0.6012741 0.6264316 0.6426508 0.7594544 0.8467709 0.8790829 0.9292208 0.9505678 0.9956499 1.0187230 1.0385548 1.0730730 1.1239367 1.1556867 1.1888995 1.2074974 1.2163828 1.2194918 1.2801626 1.2934298 1.3081606 1.3419722 1.4077896 1.4130238 1.4864282 1.5362227 1.6406402 1.6521601 1.6881803 1.7411611 1.7709574 1.8234944 1.8275530 1.9372996 1.9712310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2397.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 704.329 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.47619 0.90476 430 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843961 -3.3840847 -3.3809756 -3.3806678 -3.3762108 -3.3761454 -2.0033505 -2.0033171 -2.0031799 -2.0031711 -2.0029944 -2.0029799 -2.0022988 -2.0022711 -2.0021554 -2.0020768 -1.4544745 -0.4276721 -0.3709076 -0.3699411 -0.2200215 -0.2102590 0.2086523 0.2360590 0.3253727 0.3309143 0.3390499 0.3562719 0.4027220 0.4118973 0.4363081 0.4529477 0.4573642 0.4655417 0.5431199 0.5834873 0.6188684 0.6207133 0.7613871 0.8586512 0.8726546 0.9216012 0.9547377 1.0350430 1.0432619 1.0565174 1.1043549 1.1335926 1.1490838 1.1942201 1.2100398 1.2178504 1.2267267 1.2825365 1.2869501 1.3103081 1.3542975 1.3807762 1.4520552 1.5451803 1.5548923 1.6141045 1.6608262 1.6762700 1.6821059 1.7380080 1.8215791 1.8529133 1.9227026 1.9799604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2418.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.52381 0.90476 431 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847394 -3.3844638 -3.3806104 -3.3803389 -3.3762061 -3.3761469 -2.0033873 -2.0033345 -2.0031749 -2.0031713 -2.0029750 -2.0029451 -2.0022993 -2.0022818 -2.0021670 -2.0020696 -1.4538153 -0.4233383 -0.3782712 -0.3698416 -0.2198999 -0.2054166 0.2124973 0.2240418 0.3274568 0.3290789 0.3428270 0.3592266 0.4006757 0.4061393 0.4287156 0.4514321 0.4649862 0.4679891 0.5302636 0.5575396 0.6036760 0.6059172 0.7778425 0.8679229 0.8957551 0.9196657 0.9522480 1.0509447 1.0766570 1.0781138 1.1194706 1.1292949 1.1616112 1.1844325 1.2049679 1.2118701 1.2179897 1.2860119 1.2920540 1.3120657 1.3210762 1.4207972 1.5053210 1.5613111 1.5896244 1.6103695 1.6273983 1.6565593 1.7059647 1.7210472 1.8180907 1.8754468 1.8857224 1.9535258 1.9848619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 895.947 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.28571 0.57143 0.90476 432 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852112 -3.3845124 -3.3805691 -3.3798810 -3.3762499 -3.3760998 -2.0033860 -2.0033280 -2.0031718 -2.0031608 -2.0029683 -2.0029355 -2.0023347 -2.0023036 -2.0021572 -2.0020676 -1.4533474 -0.4166094 -0.3873867 -0.3695849 -0.2191118 -0.2030233 0.2161886 0.2212194 0.3230128 0.3261288 0.3460162 0.3612207 0.3986716 0.4040250 0.4230032 0.4533026 0.4685370 0.4726994 0.5206524 0.5322994 0.5855778 0.5972116 0.8029106 0.8771109 0.9165234 0.9421286 0.9511368 1.0356503 1.0767648 1.0955762 1.1154745 1.1473442 1.1591720 1.1930077 1.1976964 1.2062148 1.2101052 1.2783035 1.2926213 1.3139848 1.3442691 1.4337651 1.5240187 1.5631345 1.5813937 1.6070756 1.6489134 1.6782116 1.7237605 1.7545035 1.8161202 1.8562010 1.8761503 1.9047665 1.9582793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.33333 0.61905 0.90476 433 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854586 -3.3845378 -3.3805474 -3.3796421 -3.3762729 -3.3760753 -2.0033733 -2.0033154 -2.0031750 -2.0031544 -2.0029864 -2.0029423 -2.0023695 -2.0022923 -2.0021662 -2.0020737 -1.4531049 -0.4088139 -0.3962673 -0.3696215 -0.2184592 -0.2021809 0.2123915 0.2291333 0.3182638 0.3227838 0.3482278 0.3619456 0.3976124 0.4039331 0.4195276 0.4578963 0.4674507 0.4762962 0.5140483 0.5194157 0.5730869 0.5932294 0.8210530 0.8853753 0.9230028 0.9547688 0.9808933 1.0136504 1.0476875 1.0992937 1.1096400 1.1572832 1.1684402 1.1876313 1.2013440 1.2078595 1.2127947 1.2596324 1.2965852 1.3363227 1.3750723 1.4126894 1.5042016 1.5644280 1.5870634 1.6093331 1.6734786 1.6959696 1.7717116 1.7824459 1.8009851 1.8316596 1.8726868 1.8942107 1.9372308 1.9695553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2276.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.23810 0.95238 434 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843626 -3.3843177 -3.3806940 -3.3806495 -3.3765834 -3.3757948 -2.0033156 -2.0032496 -2.0031785 -2.0031750 -2.0031707 -2.0030942 -2.0023472 -2.0023025 -2.0021909 -2.0021460 -1.4585407 -0.4027400 -0.3897809 -0.3544580 -0.2706244 -0.1925993 0.2339772 0.2798531 0.3094546 0.3121233 0.3300418 0.3649800 0.3725728 0.4512905 0.4621205 0.4775382 0.4798149 0.4813803 0.5740652 0.5867374 0.6797669 0.6897960 0.7444446 0.8534332 0.8638972 0.9264835 0.9644185 0.9744824 1.0139108 1.0183142 1.0483041 1.0712236 1.0868502 1.1146597 1.1396432 1.1856862 1.2483813 1.2538226 1.2780060 1.2830476 1.2928933 1.3288001 1.3685629 1.5628849 1.6279075 1.6381809 1.6510831 1.6790690 1.7015729 1.7695719 1.7762160 1.8673141 1.9071785 1.9426060 1.9786493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2247.690 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.28571 0.95238 435 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844094 -3.3836946 -3.3813215 -3.3806139 -3.3765189 -3.3758555 -2.0033170 -2.0032795 -2.0031884 -2.0031812 -2.0031493 -2.0030694 -2.0023424 -2.0022868 -2.0021846 -2.0021301 -1.4577056 -0.4126453 -0.3851643 -0.3550875 -0.2570653 -0.1992356 0.2376186 0.2781963 0.3042699 0.3150020 0.3211287 0.3622727 0.3805708 0.4471731 0.4621335 0.4697323 0.4707170 0.4741483 0.5635196 0.5968948 0.6617999 0.6799959 0.7642499 0.8605852 0.8703285 0.9320688 0.9455842 0.9786566 1.0144554 1.0285694 1.0382267 1.0795685 1.0935996 1.1230624 1.1414158 1.1969329 1.2569035 1.2722609 1.2751605 1.2848796 1.3060278 1.3229341 1.4030552 1.5413408 1.5734778 1.6611573 1.6830252 1.7036467 1.7299350 1.7653999 1.8158197 1.8675229 1.8956042 1.9157142 1.9913015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.33333 0.95238 436 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844908 -3.3829314 -3.3820935 -3.3805458 -3.3764414 -3.3759277 -2.0033182 -2.0032973 -2.0031856 -2.0031791 -2.0031105 -2.0030260 -2.0023263 -2.0022953 -2.0021709 -2.0021225 -1.4567238 -0.4200511 -0.3801003 -0.3585070 -0.2425898 -0.2057077 0.2280829 0.2819692 0.2917007 0.3207967 0.3251274 0.3607215 0.3887460 0.4387739 0.4577142 0.4620914 0.4644627 0.4684589 0.5596578 0.5988359 0.6432989 0.6694904 0.7724250 0.8586792 0.8974743 0.9152591 0.9310517 0.9730076 1.0080600 1.0170510 1.0556587 1.0902254 1.1348446 1.1551019 1.1707100 1.2053122 1.2413292 1.2808723 1.2870928 1.2918996 1.3254316 1.3366476 1.4427025 1.4967693 1.5107924 1.6592488 1.6915605 1.7192922 1.7487473 1.7830843 1.8484083 1.8810988 1.8958908 1.9142133 1.9862882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.38095 0.95238 437 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845786 -3.3829247 -3.3821146 -3.3804733 -3.3763586 -3.3760050 -2.0033212 -2.0033156 -2.0031906 -2.0031830 -2.0030644 -2.0030197 -2.0023255 -2.0023046 -2.0021697 -2.0021082 -1.4556873 -0.4244051 -0.3753832 -0.3638948 -0.2291734 -0.2107833 0.2157153 0.2604254 0.3066035 0.3284697 0.3314848 0.3585298 0.3955049 0.4274688 0.4490094 0.4568766 0.4585823 0.4668403 0.5573217 0.5933544 0.6301785 0.6532549 0.7708756 0.8475031 0.8927040 0.9227666 0.9368946 0.9683738 1.0120161 1.0258817 1.0756482 1.1290187 1.1687134 1.1718594 1.2081653 1.2119886 1.2210402 1.2852849 1.2913152 1.3081474 1.3392318 1.3786678 1.4369075 1.4671409 1.4847461 1.6582264 1.6681046 1.6974143 1.7804000 1.7946112 1.8455485 1.8537150 1.9193534 1.9531146 1.9714629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2226.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 692.591 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.42857 0.95238 438 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846631 -3.3837385 -3.3813167 -3.3804020 -3.3762775 -3.3760801 -2.0033313 -2.0033180 -2.0031778 -2.0031711 -2.0029952 -2.0029811 -2.0023044 -2.0022825 -2.0021532 -2.0020828 -1.4546895 -0.4255315 -0.3716764 -0.3706388 -0.2184798 -0.2136168 0.2075283 0.2405306 0.3192750 0.3344481 0.3375073 0.3579573 0.3988238 0.4168672 0.4387614 0.4524651 0.4563950 0.4679623 0.5491871 0.5822308 0.6220499 0.6285590 0.7698555 0.8512722 0.8773279 0.9152168 0.9374449 1.0063080 1.0382724 1.0509506 1.0997838 1.1577708 1.1677148 1.1913395 1.2084045 1.2180769 1.2269345 1.2885692 1.2898798 1.3157774 1.3657798 1.3824227 1.4217253 1.4860326 1.5144594 1.6275635 1.6687485 1.6964053 1.7451957 1.7641919 1.8396747 1.8500707 1.9434641 1.9648783 1.9878175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2206.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 698.115 Mflops Seclr4(Backtransform (CPU)) : 0.020 399.854 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.47619 0.95238 439 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847387 -3.3844636 -3.3806112 -3.3803381 -3.3762052 -3.3761471 -2.0033725 -2.0033200 -2.0031734 -2.0031647 -2.0029669 -2.0029375 -2.0023047 -2.0022923 -2.0021472 -2.0020764 -1.4538164 -0.4235832 -0.3783104 -0.3692769 -0.2148736 -0.2106967 0.2061383 0.2244791 0.3268499 0.3326185 0.3435395 0.3619333 0.3984709 0.4091420 0.4295470 0.4479607 0.4610523 0.4695797 0.5357991 0.5634280 0.6049498 0.6098143 0.7808269 0.8689096 0.8777524 0.9126439 0.9310319 1.0440719 1.0757113 1.0823520 1.1254863 1.1381980 1.1766725 1.1925761 1.2079926 1.2141809 1.2210447 1.2857014 1.2961653 1.3231190 1.3296866 1.4098321 1.4745845 1.5329557 1.5538317 1.6019374 1.6781060 1.6878443 1.6944739 1.7276622 1.8350933 1.8640364 1.9043174 1.9826008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 1254.955 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 1.28571 0.52381 0.95238 440 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850345 -3.3847993 -3.3802895 -3.3800588 -3.3762002 -3.3761495 -2.0034232 -2.0033295 -2.0031772 -2.0031668 -2.0029610 -2.0029499 -2.0023390 -2.0023285 -2.0021573 -2.0020852 -1.4531396 -0.4190103 -0.3865624 -0.3680510 -0.2141815 -0.2067727 0.2111837 0.2129732 0.3270712 0.3282283 0.3477932 0.3669089 0.3967814 0.4057429 0.4224368 0.4468858 0.4681491 0.4704902 0.5223717 0.5370892 0.5913523 0.5923953 0.8031821 0.8760225 0.9075380 0.9193078 0.9308605 1.0562000 1.0981698 1.1061874 1.1272600 1.1308383 1.1734542 1.1900875 1.2043561 1.2071927 1.2136007 1.2859670 1.2907671 1.3185892 1.3458940 1.4409684 1.5234631 1.5381073 1.5942542 1.6274101 1.6321168 1.6702184 1.7080118 1.7318470 1.8233673 1.8578085 1.8874998 1.9484317 1.9873984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2236.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.33333 0.57143 0.95238 441 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853978 -3.3848371 -3.3802568 -3.3797066 -3.3762335 -3.3761128 -2.0033778 -2.0033200 -2.0031683 -2.0031545 -2.0029596 -2.0029226 -2.0023808 -2.0023038 -2.0021685 -2.0020758 -1.4527120 -0.4125654 -0.3949785 -0.3675841 -0.2132181 -0.2051179 0.2061028 0.2190556 0.3223549 0.3240755 0.3511388 0.3693694 0.3954956 0.4060602 0.4176424 0.4512865 0.4685002 0.4747203 0.5119166 0.5147254 0.5770885 0.5855442 0.8207735 0.8928926 0.9122969 0.9406446 0.9595721 1.0325034 1.0642908 1.1097684 1.1313676 1.1561710 1.1719688 1.1970634 1.2012913 1.2052626 1.2118560 1.2613207 1.2964297 1.3425574 1.3844064 1.4399128 1.5281293 1.5345135 1.5965383 1.6156280 1.6673564 1.6789719 1.7410535 1.7691315 1.8136207 1.8383706 1.8833417 1.9074898 1.9583962 1.9794649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2114.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.38095 0.61905 0.95238 442 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855238 -3.3848508 -3.3802458 -3.3795857 -3.3762454 -3.3761001 -2.0033691 -2.0033238 -2.0031861 -2.0031523 -2.0029799 -2.0029393 -2.0023913 -2.0022758 -2.0021763 -2.0020663 -1.4525659 -0.4070175 -0.4011355 -0.3674810 -0.2127918 -0.2047165 0.2038470 0.2230493 0.3195406 0.3222147 0.3524765 0.3698682 0.3950497 0.4067641 0.4158287 0.4590878 0.4626099 0.4773665 0.5036730 0.5101209 0.5713152 0.5836999 0.8257625 0.9073339 0.9109534 0.9481562 1.0037785 1.0062906 1.0271284 1.1049883 1.1362205 1.1670492 1.1843067 1.1876749 1.2037888 1.2073153 1.2098965 1.2500998 1.2985031 1.3592791 1.4117434 1.4268606 1.5101539 1.5313817 1.5986633 1.6165865 1.6699580 1.6971049 1.7833025 1.7923582 1.8016612 1.8300991 1.8753959 1.9048095 1.9072959 1.9735437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10902.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2044.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.19048 1.00000 443 MATRIX SIZE 689 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3845849 -3.3845533 -3.3804489 -3.3804196 -3.3766352 -3.3757454 -2.0032712 -2.0032053 -2.0031628 -2.0031609 -2.0031224 -2.0030931 -2.0022804 -2.0022779 -2.0021561 -2.0021349 -1.4592535 -0.3936860 -0.3915350 -0.3554962 -0.2828374 -0.1868308 0.2232916 0.2885718 0.3063425 0.3114574 0.3438862 0.3655773 0.3694238 0.4541865 0.4600869 0.4842651 0.4879423 0.4906029 0.5737977 0.5891998 0.6932780 0.7002878 0.7245969 0.8512599 0.8643104 0.9006008 0.9684419 0.9763460 0.9781460 1.0372393 1.0389165 1.0773096 1.0969622 1.1364812 1.1574872 1.1721520 1.2284675 1.2324082 1.2712079 1.2857238 1.2959996 1.3418204 1.3495734 1.5615079 1.6186248 1.6199387 1.6231088 1.6623285 1.6975793 1.7338314 1.7617792 1.8984528 1.9331493 1.9519692 1.9889580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.23810 1.00000 444 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846307 -3.3840090 -3.3810009 -3.3803853 -3.3765786 -3.3757990 -2.0033031 -2.0032520 -2.0031954 -2.0031730 -2.0031512 -2.0030940 -2.0023265 -2.0022961 -2.0021821 -2.0021389 -1.4584368 -0.4024024 -0.3893042 -0.3562715 -0.2694859 -0.1926167 0.2338307 0.2793135 0.3098559 0.3139243 0.3251895 0.3676663 0.3726779 0.4510399 0.4615437 0.4772346 0.4778025 0.4825435 0.5755358 0.5835719 0.6721914 0.6898312 0.7503956 0.8581497 0.8669096 0.9179056 0.9536380 0.9814587 1.0144709 1.0240942 1.0388794 1.0700550 1.0975008 1.1125099 1.1558986 1.1838966 1.2499534 1.2515022 1.2800875 1.2817830 1.2950008 1.3314588 1.3706365 1.5521666 1.5848603 1.6470697 1.6883903 1.6928539 1.7056026 1.7671696 1.7757910 1.8644615 1.8875087 1.9414017 1.9917623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2071.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.28571 1.00000 445 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847072 -3.3832979 -3.3817193 -3.3803232 -3.3765068 -3.3758658 -2.0033082 -2.0032879 -2.0031851 -2.0031730 -2.0031380 -2.0030598 -2.0022978 -2.0022816 -2.0021705 -2.0021284 -1.4574060 -0.4113972 -0.3840022 -0.3598689 -0.2544118 -0.1988920 0.2334888 0.2811687 0.2960828 0.3193336 0.3202579 0.3667152 0.3805426 0.4447970 0.4596471 0.4687475 0.4693799 0.4755839 0.5676999 0.5870912 0.6505430 0.6786665 0.7714668 0.8712430 0.8739116 0.9140247 0.9311149 0.9787180 1.0015768 1.0201927 1.0626637 1.0869589 1.1025923 1.1557179 1.1641781 1.1942972 1.2570610 1.2679915 1.2774912 1.2869402 1.3138060 1.3320056 1.4006609 1.5169160 1.5293193 1.6609371 1.6975380 1.7366474 1.7493159 1.7662533 1.8244331 1.8605659 1.8828516 1.8949596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.33333 1.00000 446 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847938 -3.3825306 -3.3824997 -3.3802519 -3.3764253 -3.3759410 -2.0033036 -2.0033034 -2.0031829 -2.0031805 -2.0030677 -2.0030120 -2.0022973 -2.0022704 -2.0021589 -2.0021079 -1.4562582 -0.4177559 -0.3785330 -0.3653201 -0.2396266 -0.2043953 0.2215637 0.2708463 0.2956713 0.3266425 0.3278989 0.3639250 0.3880699 0.4345223 0.4526898 0.4613220 0.4624631 0.4715921 0.5639280 0.5846992 0.6341604 0.6641964 0.7789293 0.8556804 0.8936652 0.9088790 0.9282556 0.9531625 1.0042357 1.0245046 1.0883237 1.1270772 1.1426747 1.1737315 1.1986216 1.2038843 1.2409596 1.2857252 1.2872827 1.2983332 1.3406665 1.3434119 1.4329725 1.4661329 1.4735770 1.6657456 1.6909851 1.7033734 1.7822385 1.8075753 1.8657849 1.8728238 1.8790157 1.9267389 1.9845654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2216.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 689.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.38095 1.00000 447 MATRIX SIZE 677 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848810 -3.3833640 -3.3816837 -3.3801806 -3.3763421 -3.3760175 -2.0033241 -2.0033075 -2.0031734 -2.0031672 -2.0030207 -2.0029917 -2.0023007 -2.0022757 -2.0021559 -2.0020916 -1.4550984 -0.4211311 -0.3736670 -0.3719061 -0.2268142 -0.2081465 0.2097713 0.2472760 0.3111507 0.3350021 0.3358172 0.3603870 0.3936638 0.4231663 0.4423224 0.4535133 0.4584651 0.4710848 0.5572628 0.5781496 0.6244643 0.6408326 0.7788499 0.8468835 0.8872325 0.9041775 0.9222791 0.9691214 1.0385990 1.0439311 1.1095570 1.1682651 1.1764478 1.1818216 1.2118396 1.2208776 1.2239133 1.2887250 1.2932278 1.3207479 1.3606721 1.3839193 1.4081834 1.4501314 1.4632132 1.6408121 1.6743379 1.7107212 1.7869290 1.8021565 1.8443824 1.8888244 1.9279315 1.9434296 1.9668700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2226.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 692.591 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.42857 1.00000 448 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849638 -3.3841449 -3.3809249 -3.3801139 -3.3762648 -3.3760895 -2.0033686 -2.0033163 -2.0031844 -2.0031664 -2.0029792 -2.0029732 -2.0022978 -2.0022897 -2.0021514 -2.0020772 -1.4540288 -0.4215196 -0.3791151 -0.3699664 -0.2172187 -0.2097456 0.2034633 0.2273471 0.3223217 0.3377599 0.3428954 0.3621734 0.3958643 0.4133944 0.4318257 0.4463779 0.4590390 0.4720161 0.5444360 0.5672881 0.6111677 0.6146491 0.7842895 0.8595761 0.8736575 0.9069322 0.9122514 1.0092415 1.0732132 1.0835088 1.1299177 1.1685527 1.1934791 1.1977504 1.2048541 1.2184346 1.2243968 1.2844557 1.3000604 1.3271710 1.3500704 1.3960533 1.4371718 1.4879827 1.4913145 1.6050313 1.6907328 1.7160142 1.7501178 1.7522028 1.8518713 1.8682325 1.9287675 1.9700474 1.9797112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2206.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 840.587 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.28571 0.47619 1.00000 449 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850332 -3.3847997 -3.3802892 -3.3800577 -3.3761994 -3.3761497 -2.0033887 -2.0033206 -2.0031699 -2.0031657 -2.0029528 -2.0029295 -2.0023069 -2.0022991 -2.0021481 -2.0020724 -1.4531406 -0.4192235 -0.3865925 -0.3675991 -0.2112787 -0.2095325 0.2040899 0.2120072 0.3270917 0.3325061 0.3489077 0.3702484 0.3953767 0.4073705 0.4232544 0.4417518 0.4638745 0.4729642 0.5290760 0.5465901 0.5892089 0.5987143 0.8013740 0.8708624 0.8893567 0.9034368 0.9203989 1.0437502 1.1087532 1.1129118 1.1427353 1.1441725 1.1898084 1.1901406 1.2068088 1.2151322 1.2185125 1.2871674 1.2964302 1.3257524 1.3451244 1.4292200 1.4953576 1.5050773 1.5653630 1.5889235 1.6857086 1.7008161 1.7200741 1.7263202 1.8423159 1.8614575 1.8932597 1.9874405 1.9909270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 674.311 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.33333 0.52381 1.00000 450 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852727 -3.3850836 -3.3800181 -3.3798337 -3.3761939 -3.3761528 -2.0034328 -2.0033283 -2.0031779 -2.0031706 -2.0029358 -2.0029278 -2.0023766 -2.0023559 -2.0021491 -2.0020885 -1.4525065 -0.4147954 -0.3940799 -0.3663540 -0.2084391 -0.2084208 0.2017023 0.2098828 0.3251993 0.3264306 0.3532480 0.3763012 0.3942844 0.4070027 0.4170473 0.4425294 0.4707940 0.4723807 0.5151660 0.5186977 0.5798992 0.5823231 0.8158093 0.8891668 0.8964773 0.9314482 0.9380121 1.0520180 1.0875118 1.1204973 1.1452609 1.1531869 1.1739063 1.1987895 1.2016683 1.2137125 1.2170550 1.2663158 1.2940499 1.3472618 1.3830173 1.4465420 1.5096252 1.5346425 1.5947225 1.6384418 1.6436053 1.6678993 1.7279752 1.7553586 1.8266575 1.8359780 1.8968605 1.9520860 1.9830299 1.9875952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 682.182 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.38095 0.57143 1.00000 451 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855202 -3.3851109 -3.3799970 -3.3795937 -3.3762165 -3.3761268 -2.0033819 -2.0033259 -2.0031796 -2.0031585 -2.0029548 -2.0029224 -2.0023932 -2.0023510 -2.0021406 -2.0020774 -1.4521767 -0.4090875 -0.4011592 -0.3658622 -0.2075403 -0.2074590 0.1965566 0.2157361 0.3210731 0.3227553 0.3557700 0.3778895 0.3936479 0.4092079 0.4135574 0.4520545 0.4659999 0.4768867 0.4988950 0.5058504 0.5725551 0.5765364 0.8198740 0.8932252 0.9199469 0.9512764 0.9806331 1.0283691 1.0348379 1.1144995 1.1618743 1.1690792 1.1799471 1.1935086 1.2074267 1.2088169 1.2132433 1.2473931 1.2985042 1.3707086 1.4312184 1.4459237 1.5034231 1.5230131 1.6040693 1.6203241 1.6671596 1.6845349 1.7613100 1.7879511 1.8107813 1.8206818 1.8943985 1.9176049 1.9249649 1.9798288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28571 0.28571 0.28571 452 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853677 -3.3834115 -3.3816394 -3.3797053 -3.3763882 -3.3759701 -2.0033128 -2.0032990 -2.0031922 -2.0031620 -2.0030686 -2.0030068 -2.0023253 -2.0023021 -2.0021611 -2.0021126 -1.4549542 -0.4047824 -0.3887965 -0.3754167 -0.2337721 -0.1982525 0.2113027 0.2429077 0.3059925 0.3378912 0.3390718 0.3627841 0.3864866 0.4289902 0.4337190 0.4555882 0.4636965 0.4744115 0.5582974 0.5710140 0.6157861 0.6241386 0.8082187 0.8474688 0.8532652 0.8980743 0.9144703 0.9414715 1.0797451 1.1185470 1.1418093 1.1509220 1.1966789 1.1983877 1.2015274 1.2290673 1.2394145 1.2730836 1.2937961 1.3262630 1.3452226 1.3559886 1.3680340 1.4362553 1.4510803 1.6540342 1.7044724 1.7225145 1.7605729 1.8262475 1.8337835 1.9425284 1.9530427 1.9551782 1.9854054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.33333 0.28571 453 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854528 -3.3841940 -3.3808815 -3.3796411 -3.3763106 -3.3760415 -2.0033501 -2.0033432 -2.0031882 -2.0031697 -2.0030042 -2.0029685 -2.0023553 -2.0023117 -2.0021479 -2.0020834 -1.4536533 -0.4072611 -0.3953648 -0.3701951 -0.2237088 -0.1995250 0.2022116 0.2200658 0.3183248 0.3429486 0.3444244 0.3662570 0.3908590 0.4180299 0.4238217 0.4435209 0.4608694 0.4757512 0.5435132 0.5664484 0.5840175 0.6106755 0.8187951 0.8438179 0.8703106 0.8819397 0.9273288 0.9654893 1.1157247 1.1417185 1.1594698 1.1773081 1.1874610 1.2055873 1.2057771 1.2315260 1.2478914 1.2894241 1.3109485 1.3433411 1.3496513 1.3682394 1.3774315 1.4545504 1.4615229 1.6155966 1.7213715 1.7524485 1.7578071 1.8230243 1.8619304 1.8932960 1.9418989 1.9542901 1.9846181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2336.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.38095 0.28571 454 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855233 -3.3848522 -3.3802478 -3.3795865 -3.3762471 -3.3761017 -2.0034132 -2.0033752 -2.0031922 -2.0031829 -2.0029740 -2.0029308 -2.0023932 -2.0023542 -2.0021832 -2.0021017 -1.4525683 -0.4079594 -0.4007600 -0.3664892 -0.2166967 -0.1995788 0.1980139 0.2021561 0.3229211 0.3388007 0.3496547 0.3820121 0.3925988 0.4090787 0.4179162 0.4341832 0.4619529 0.4772181 0.5255737 0.5473782 0.5651072 0.5948174 0.8194413 0.8467325 0.8739656 0.9081814 0.9636212 0.9820319 1.1129245 1.1619275 1.1660588 1.1789993 1.2009740 1.2051368 1.2088420 1.2300229 1.2306325 1.2753245 1.3408414 1.3472196 1.3621380 1.3919780 1.4228240 1.4809285 1.5069883 1.6013777 1.6997078 1.7696005 1.7995842 1.8125984 1.8150743 1.8878051 1.9001071 1.9309898 1.9558740 1.9900379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.42857 0.28571 455 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855750 -3.3853252 -3.3797913 -3.3795467 -3.3761995 -3.3761449 -2.0034230 -2.0033898 -2.0031881 -2.0031809 -2.0029439 -2.0029190 -2.0023962 -2.0023729 -2.0021807 -2.0020921 -1.4517909 -0.4076595 -0.4045820 -0.3642599 -0.2136210 -0.1979421 0.1898733 0.1976790 0.3215121 0.3348348 0.3530559 0.3930115 0.3994886 0.4028833 0.4145893 0.4319689 0.4673833 0.4783958 0.5082142 0.5116757 0.5643798 0.5795516 0.8162734 0.8645039 0.8719884 0.9499117 0.9845212 1.0084577 1.0895637 1.1661623 1.1796204 1.1819549 1.1843594 1.2050572 1.2130092 1.2202057 1.2300644 1.2424720 1.3468089 1.3516218 1.3854569 1.4421871 1.4808999 1.5018705 1.5758309 1.6049595 1.6766376 1.7221678 1.7752734 1.7891713 1.8402259 1.8507212 1.8793725 1.9182118 1.9482018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2355.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 703.867 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.340 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.47619 0.47619 0.28571 456 MATRIX SIZE 674 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856009 -3.3855722 -3.3795516 -3.3795254 -3.3761736 -3.3761667 -2.0033942 -2.0033698 -2.0031761 -2.0031637 -2.0028796 -2.0028709 -2.0024063 -2.0023521 -2.0021729 -2.0020531 -1.4513856 -0.4072210 -0.4065603 -0.3632497 -0.2131185 -0.1961011 0.1836331 0.1986216 0.3202364 0.3313156 0.3546367 0.3940040 0.3997471 0.4059775 0.4134166 0.4457731 0.4762222 0.4790449 0.4793204 0.4933362 0.5640315 0.5709767 0.8137608 0.8703348 0.8935145 0.9405654 1.0169548 1.0494492 1.0716069 1.1345142 1.1721892 1.1872259 1.1887043 1.1959375 1.2174158 1.2174950 1.2258877 1.2304479 1.3484926 1.3519175 1.4228526 1.4483415 1.5401252 1.5439018 1.6043286 1.6345220 1.6513767 1.6604763 1.7553510 1.7864131 1.7875700 1.8154344 1.9094152 1.9455103 1.9741690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 806.212 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.28571 457 MATRIX SIZE 697 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3849964 -3.3799918 -3.3799918 -3.3767348 -3.3756562 -2.0032309 -2.0032309 -2.0031870 -2.0031577 -2.0031577 -2.0031240 -2.0022970 -2.0022276 -2.0021807 -2.0021288 -1.4607946 -0.4061673 -0.3577351 -0.3577351 -0.3057087 -0.1827851 0.2032731 0.2942674 0.3097505 0.3097505 0.3516516 0.3797399 0.3797399 0.4560278 0.4575376 0.4968720 0.5198433 0.5198433 0.5407267 0.6249206 0.6733704 0.7215548 0.7215548 0.8001578 0.8669871 0.8813983 0.9326560 0.9631108 0.9631108 0.9779917 1.0947929 1.1188762 1.1188762 1.1673417 1.1857056 1.1857056 1.1909326 1.2166863 1.2492694 1.2492694 1.3038456 1.4303121 1.4303121 1.4310614 1.5602876 1.5746529 1.5830671 1.5978195 1.5978195 1.6688956 1.8159670 1.9373425 1.9373425 1.9722509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1148.151 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.33333 0.28571 0.33333 458 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853799 -3.3838112 -3.3812515 -3.3797027 -3.3763456 -3.3760097 -2.0033330 -2.0033323 -2.0031892 -2.0031669 -2.0030272 -2.0029697 -2.0023349 -2.0023009 -2.0021618 -2.0020918 -1.4542996 -0.4082146 -0.3900708 -0.3727982 -0.2281746 -0.1994245 0.2079999 0.2323823 0.3128714 0.3379966 0.3433742 0.3617008 0.3898542 0.4221988 0.4281652 0.4515178 0.4615595 0.4750107 0.5499356 0.5672959 0.5992737 0.6167937 0.8129490 0.8481186 0.8595534 0.8934578 0.9280480 0.9574643 1.0900026 1.1252032 1.1593947 1.1711518 1.1832760 1.1869008 1.2091546 1.2267942 1.2565214 1.2745265 1.2925362 1.3247622 1.3379903 1.3719922 1.3848740 1.4483071 1.4661964 1.6430211 1.6943286 1.7463995 1.7581549 1.8193736 1.8470820 1.9101520 1.9323674 1.9636660 1.9758469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 758.600 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.33333 0.33333 459 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854583 -3.3845392 -3.3805476 -3.3796415 -3.3762739 -3.3760762 -2.0033828 -2.0033552 -2.0031931 -2.0031719 -2.0029830 -2.0029488 -2.0023456 -2.0022935 -2.0021512 -2.0020806 -1.4531078 -0.4096533 -0.3961610 -0.3682810 -0.2193393 -0.2005142 0.2009368 0.2122880 0.3215768 0.3395817 0.3463474 0.3723809 0.3924841 0.4129423 0.4201880 0.4407787 0.4607869 0.4763891 0.5322417 0.5573201 0.5725996 0.6032503 0.8250660 0.8412913 0.8706430 0.8998296 0.9472472 0.9805922 1.1146250 1.1430818 1.1620355 1.1746725 1.1922107 1.1992328 1.2088289 1.2238895 1.2504803 1.2848143 1.3136929 1.3341490 1.3563270 1.3886136 1.4072310 1.4795881 1.4871181 1.6151084 1.6996605 1.7561547 1.7865652 1.8131569 1.8432345 1.8700157 1.9207418 1.9400941 1.9622674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 700.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.38095 0.33333 460 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855206 -3.3851110 -3.3799973 -3.3795942 -3.3762175 -3.3761288 -2.0034246 -2.0033775 -2.0031843 -2.0031802 -2.0029546 -2.0029342 -2.0023876 -2.0023508 -2.0021818 -2.0020965 -1.4521780 -0.4095189 -0.4010385 -0.3653351 -0.2140544 -0.1999951 0.1969243 0.1984617 0.3223834 0.3375071 0.3496542 0.3885644 0.3933375 0.4060981 0.4160615 0.4344297 0.4641583 0.4775966 0.5141606 0.5277463 0.5674279 0.5867978 0.8237311 0.8477190 0.8788667 0.9303732 0.9792211 0.9937011 1.0992729 1.1591949 1.1734583 1.1789166 1.1922442 1.2003866 1.2101132 1.2171590 1.2378395 1.2597863 1.3350530 1.3534161 1.3769526 1.4123680 1.4575421 1.4919793 1.5467981 1.6136910 1.6849575 1.7478783 1.7709602 1.8062215 1.8315596 1.8729014 1.8794685 1.9159353 1.9582111 1.9959492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.42857 0.33333 461 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855597 -3.3854752 -3.3796465 -3.3795638 -3.3761804 -3.3761617 -2.0034077 -2.0033948 -2.0031782 -2.0031705 -2.0029094 -2.0029000 -2.0024168 -2.0023730 -2.0021809 -2.0020733 -1.4515878 -0.4084738 -0.4045509 -0.3637585 -0.2127755 -0.1977196 0.1881635 0.1976445 0.3207651 0.3348552 0.3516818 0.3934240 0.3993096 0.4042923 0.4139286 0.4386008 0.4713518 0.4777944 0.4939385 0.5013187 0.5662604 0.5740430 0.8206037 0.8690673 0.8797470 0.9431953 1.0004267 1.0256763 1.0902551 1.1466588 1.1772381 1.1791895 1.1893343 1.1976093 1.2116606 1.2164263 1.2286714 1.2356083 1.3406366 1.3745242 1.3928670 1.4391101 1.5109668 1.5167266 1.6113448 1.6219428 1.6639333 1.6835373 1.7634099 1.7882248 1.8149714 1.8341222 1.8960016 1.9191600 1.9554490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2187.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 703.867 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.340 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.47619 0.33333 462 MATRIX SIZE 674 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856010 -3.3855727 -3.3795531 -3.3795237 -3.3761721 -3.3761681 -2.0033971 -2.0033772 -2.0031658 -2.0031656 -2.0028803 -2.0028720 -2.0024131 -2.0023536 -2.0021725 -2.0020476 -1.4513856 -0.4069022 -0.4068650 -0.3632732 -0.2128186 -0.1964860 0.1851049 0.1977553 0.3203294 0.3332068 0.3523289 0.3939350 0.3989200 0.4059653 0.4134575 0.4513584 0.4697217 0.4790483 0.4820286 0.4898975 0.5659660 0.5694843 0.8192779 0.8780650 0.8920106 0.9235002 1.0292117 1.0459762 1.0792030 1.1302587 1.1744712 1.1832102 1.1882745 1.1931113 1.2130160 1.2172531 1.2202206 1.2336955 1.3424737 1.3739739 1.4225736 1.4308697 1.5381797 1.5475595 1.6253930 1.6254453 1.6564022 1.6592906 1.7613461 1.7739803 1.8009927 1.8030741 1.8989338 1.9532118 1.9829606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11384.403 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2134.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.95238 0.33333 463 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849693 -3.3849675 -3.3800224 -3.3800194 -3.3767284 -3.3756615 -2.0032460 -2.0032324 -2.0032187 -2.0031570 -2.0031543 -2.0031154 -2.0022753 -2.0022572 -2.0022068 -2.0021637 -1.4606855 -0.4068692 -0.3606928 -0.3575774 -0.3001244 -0.1852889 0.2072105 0.2925879 0.3088608 0.3092431 0.3525465 0.3775059 0.3795925 0.4554815 0.4593502 0.4960627 0.5168338 0.5172466 0.5449796 0.6260195 0.6608933 0.7184456 0.7185231 0.8076973 0.8667266 0.8884282 0.9396668 0.9570847 0.9736773 0.9842240 1.0838630 1.1133362 1.1147662 1.1634569 1.1735531 1.1874237 1.1951779 1.2238555 1.2539530 1.2558139 1.3107454 1.4092054 1.4267159 1.4441635 1.5591478 1.5935453 1.5946430 1.6034000 1.6111973 1.6801977 1.7999513 1.8988253 1.9160591 1.9859419 1.9957806 1.9990383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.28571 0.38095 464 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853272 -3.3841811 -3.3808922 -3.3797617 -3.3762993 -3.3760533 -2.0033546 -2.0033435 -2.0031874 -2.0031632 -2.0029930 -2.0029525 -2.0023393 -2.0023042 -2.0021518 -2.0020837 -1.4537478 -0.4130723 -0.3888837 -0.3704752 -0.2227664 -0.2014613 0.2064314 0.2237838 0.3186018 0.3354621 0.3456812 0.3643679 0.3929687 0.4149910 0.4250486 0.4489688 0.4602817 0.4752267 0.5392750 0.5601023 0.5889218 0.6109038 0.8182015 0.8425339 0.8603835 0.9080780 0.9487524 0.9770649 1.0843935 1.1348218 1.1539080 1.1663453 1.1777605 1.1932757 1.2092887 1.2235862 1.2665241 1.2755760 1.2898325 1.3135134 1.3343745 1.3965545 1.4211342 1.4690220 1.4902654 1.6344318 1.6742779 1.7502817 1.7784038 1.8082849 1.8453455 1.8651896 1.9181472 1.9415600 1.9624517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.33333 0.38095 465 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853986 -3.3848382 -3.3802588 -3.3797069 -3.3762352 -3.3761142 -2.0034048 -2.0033765 -2.0031942 -2.0031852 -2.0029631 -2.0029407 -2.0023808 -2.0023278 -2.0021846 -2.0020891 -1.4527137 -0.4129628 -0.3949851 -0.3668691 -0.2150330 -0.2026282 0.2009387 0.2072305 0.3230158 0.3361581 0.3476775 0.3779762 0.3935116 0.4083868 0.4185706 0.4405296 0.4623236 0.4762875 0.5207593 0.5401795 0.5755925 0.5958169 0.8283954 0.8396635 0.8712913 0.9256610 0.9651248 0.9955670 1.1027613 1.1350789 1.1618291 1.1733177 1.1802058 1.1995609 1.2073978 1.2208474 1.2556578 1.2757945 1.3124895 1.3261469 1.3551039 1.4241635 1.4402183 1.4981124 1.5272924 1.6190021 1.6845594 1.7436302 1.7631707 1.8030889 1.8267970 1.8659276 1.8937374 1.9374739 1.9779368 1.9960114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2275.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.38095 0.38095 466 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854492 -3.3853116 -3.3798013 -3.3796669 -3.3761872 -3.3761578 -2.0033825 -2.0033754 -2.0031790 -2.0031737 -2.0029268 -2.0029190 -2.0023746 -2.0023679 -2.0021867 -2.0020832 -1.4519734 -0.4112125 -0.4002331 -0.3647524 -0.2119352 -0.2011092 0.1950187 0.1993024 0.3217864 0.3366438 0.3488911 0.3908976 0.3938410 0.4047669 0.4152494 0.4380054 0.4678623 0.4764491 0.5026867 0.5164075 0.5715221 0.5801478 0.8259473 0.8503930 0.8886351 0.9402406 0.9878243 1.0028033 1.1026393 1.1482344 1.1594319 1.1713283 1.1919508 1.1956658 1.2122074 1.2156873 1.2423621 1.2494873 1.3283118 1.3600671 1.3854006 1.4275056 1.4843390 1.5007098 1.5945408 1.6203227 1.6764333 1.7050381 1.7504871 1.7992755 1.8260701 1.8581812 1.8840222 1.9218627 1.9524887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2418.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1048.107 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.52381 0.42857 0.38095 467 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855594 -3.3854762 -3.3796451 -3.3795632 -3.3761804 -3.3761623 -2.0033907 -2.0033829 -2.0031757 -2.0031673 -2.0029084 -2.0028974 -2.0023944 -2.0023628 -2.0021812 -2.0020666 -1.4515876 -0.4083926 -0.4045982 -0.3638138 -0.2121052 -0.1985616 0.1894875 0.1982413 0.3207461 0.3359095 0.3493535 0.3932207 0.3962799 0.4059142 0.4137468 0.4448368 0.4695661 0.4773684 0.4896928 0.4989203 0.5698436 0.5708710 0.8235575 0.8715866 0.8963787 0.9230967 1.0118859 1.0239107 1.0948233 1.1402966 1.1699091 1.1790357 1.1870943 1.1940554 1.2080222 1.2159162 1.2255840 1.2393967 1.3341382 1.3951306 1.3995776 1.4254350 1.5075850 1.5207224 1.6123664 1.6498553 1.6569734 1.6810325 1.7643275 1.7914265 1.7996756 1.8237427 1.8955382 1.9240647 1.9580926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90476 0.38095 468 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848894 -3.3848821 -3.3801093 -3.3801015 -3.3767093 -3.3756780 -2.0032481 -2.0032087 -2.0031984 -2.0031506 -2.0031501 -2.0030736 -2.0022725 -2.0022384 -2.0021933 -2.0021728 -1.4603702 -0.4063767 -0.3680635 -0.3571206 -0.2908470 -0.1885112 0.2142277 0.2888801 0.3086337 0.3089154 0.3551468 0.3698905 0.3780245 0.4547064 0.4625095 0.4936998 0.5092320 0.5096731 0.5542378 0.6217607 0.6529804 0.7129376 0.7152618 0.8219167 0.8565608 0.9068626 0.9446747 0.9480991 0.9918224 0.9930795 1.0751747 1.1082746 1.1142248 1.1587227 1.1621735 1.1886294 1.1962255 1.2329854 1.2606315 1.2650253 1.3187422 1.3910134 1.4089934 1.4489468 1.5580664 1.6108726 1.6202121 1.6261306 1.6428915 1.6997179 1.7799875 1.8628419 1.8920076 1.9615921 1.9770973 1.9875043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.95238 0.38095 469 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850099 -3.3848728 -3.3801158 -3.3799816 -3.3767216 -3.3756670 -2.0032475 -2.0032316 -2.0032111 -2.0031519 -2.0031456 -2.0031059 -2.0022758 -2.0022609 -2.0022025 -2.0021622 -1.4605764 -0.4075964 -0.3618134 -0.3589296 -0.2946861 -0.1879058 0.2112330 0.2903458 0.3078698 0.3094301 0.3533744 0.3743158 0.3803659 0.4551033 0.4612506 0.4953043 0.5125125 0.5174215 0.5475784 0.6279939 0.6482793 0.7122958 0.7197310 0.8123613 0.8681287 0.8952629 0.9472865 0.9612224 0.9615273 1.0005786 1.0770604 1.0966041 1.1197919 1.1605960 1.1781489 1.1825800 1.1939103 1.2298368 1.2586081 1.2605929 1.3174771 1.3937095 1.4325906 1.4489834 1.5590569 1.5858778 1.6025728 1.6250875 1.6282940 1.6930897 1.7886263 1.8678505 1.9001180 1.9661820 1.9709209 1.9897513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.28571 0.42857 470 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852120 -3.3845130 -3.3805700 -3.3798805 -3.3762511 -3.3761023 -2.0033786 -2.0033665 -2.0031995 -2.0031818 -2.0029673 -2.0029435 -2.0023293 -2.0022995 -2.0021821 -2.0020864 -1.4533492 -0.4170103 -0.3874446 -0.3687260 -0.2176679 -0.2043334 0.2065745 0.2171218 0.3225749 0.3320154 0.3471109 0.3684122 0.3950398 0.4095446 0.4231840 0.4478486 0.4610492 0.4743002 0.5288357 0.5498289 0.5883191 0.6049002 0.8229572 0.8379136 0.8567650 0.9306448 0.9681471 0.9965875 1.0813556 1.1282421 1.1359790 1.1614695 1.1715171 1.2022620 1.2059493 1.2222835 1.2674054 1.2763405 1.2901900 1.3053866 1.3309218 1.4157387 1.4619148 1.5037054 1.5175888 1.6253231 1.6658403 1.7387872 1.7548802 1.7793959 1.8280428 1.8621214 1.9031046 1.9506116 1.9694879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 705.637 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.33333 0.42857 471 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852726 -3.3850848 -3.3800180 -3.3798325 -3.3761945 -3.3761538 -2.0033818 -2.0033660 -2.0031859 -2.0031766 -2.0029497 -2.0029249 -2.0023636 -2.0023528 -2.0021887 -2.0020885 -1.4525071 -0.4149075 -0.3940927 -0.3661365 -0.2111348 -0.2054947 0.2014514 0.2051300 0.3232422 0.3340179 0.3482571 0.3810178 0.3939225 0.4058835 0.4178150 0.4419241 0.4657189 0.4745972 0.5114253 0.5306043 0.5798452 0.5895037 0.8297918 0.8395593 0.8731030 0.9517814 0.9766647 0.9947718 1.1066139 1.1309337 1.1488526 1.1512968 1.1808172 1.2014692 1.2115144 1.2201895 1.2579433 1.2685015 1.3102408 1.3259543 1.3538582 1.4480397 1.4624535 1.5079389 1.5773343 1.6159491 1.6865498 1.7074662 1.7261395 1.7978251 1.8123927 1.8722681 1.8890180 1.9448708 1.9764834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.38095 0.42857 472 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854491 -3.3853118 -3.3798016 -3.3796669 -3.3761870 -3.3761576 -2.0033892 -2.0033801 -2.0031788 -2.0031665 -2.0029265 -2.0029224 -2.0023779 -2.0023717 -2.0021872 -2.0020730 -1.4519732 -0.4111646 -0.4002423 -0.3648177 -0.2112051 -0.2019860 0.1954444 0.2009801 0.3215959 0.3368346 0.3473147 0.3892730 0.3935974 0.4057796 0.4148680 0.4414989 0.4679570 0.4758777 0.4991131 0.5141642 0.5735130 0.5782649 0.8272071 0.8536396 0.8959718 0.9399857 0.9889848 1.0016534 1.1042239 1.1446503 1.1531897 1.1681567 1.1893985 1.1961805 1.2111444 1.2147045 1.2410857 1.2476159 1.3235093 1.3664043 1.3878841 1.4349588 1.4818895 1.5018649 1.5944831 1.6398893 1.6727876 1.7031991 1.7489469 1.7970309 1.8153522 1.8513533 1.8921413 1.9163759 1.9525695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2418.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 676.198 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.42857 0.42857 473 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855750 -3.3853249 -3.3797909 -3.3795447 -3.3761977 -3.3761453 -2.0033745 -2.0033679 -2.0031686 -2.0031636 -2.0029345 -2.0029166 -2.0023972 -2.0023528 -2.0021866 -2.0020686 -1.4517905 -0.4073417 -0.4048002 -0.3644256 -0.2119041 -0.2001004 0.1930168 0.2000145 0.3210421 0.3380091 0.3464171 0.3909499 0.3937598 0.4073266 0.4136730 0.4441897 0.4646857 0.4784283 0.4968333 0.5055541 0.5686918 0.5764895 0.8259519 0.8674000 0.9050522 0.9199707 1.0014596 1.0068053 1.0953421 1.1520888 1.1642892 1.1826710 1.1831776 1.1941697 1.2055739 1.2141628 1.2274438 1.2439381 1.3271219 1.4028151 1.4052407 1.4105410 1.4812106 1.5039467 1.5842772 1.6600266 1.6655643 1.7169528 1.7776647 1.7887958 1.8020162 1.8369436 1.8939855 1.8995296 1.9677472 1.9757828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 718.829 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.85714 0.42857 474 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847612 -3.3847432 -3.3802544 -3.3802355 -3.3766785 -3.3757061 -2.0032838 -2.0032110 -2.0032017 -2.0031646 -2.0031412 -2.0030750 -2.0023014 -2.0022835 -2.0021977 -2.0021507 -1.4598757 -0.4047041 -0.3777479 -0.3564031 -0.2800515 -0.1920042 0.2232793 0.2824294 0.3090066 0.3102966 0.3578354 0.3592571 0.3749941 0.4531100 0.4665071 0.4897855 0.4993208 0.5012481 0.5654169 0.6086752 0.6541471 0.7061068 0.7161414 0.8281781 0.8520394 0.9196049 0.9317882 0.9607473 0.9885692 1.0177782 1.0762312 1.1101426 1.1177413 1.1520030 1.1679144 1.1858121 1.1927301 1.2420630 1.2664537 1.2709067 1.3245382 1.3792089 1.3879816 1.4500880 1.5573623 1.6136388 1.6483259 1.6539264 1.6819083 1.7049407 1.7779956 1.8501243 1.8764621 1.9394816 1.9630319 1.9830207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2080.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.90476 0.42857 475 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849949 -3.3847251 -3.3802653 -3.3799994 -3.3767029 -3.3756837 -2.0032511 -2.0032309 -2.0031980 -2.0031512 -2.0031405 -2.0030922 -2.0022834 -2.0022560 -2.0021998 -2.0021559 -1.4602617 -0.4070612 -0.3681591 -0.3590170 -0.2859276 -0.1910090 0.2180928 0.2860321 0.3079714 0.3097134 0.3558136 0.3663836 0.3790689 0.4546539 0.4642748 0.4930072 0.5051165 0.5112592 0.5546313 0.6235129 0.6416776 0.7069011 0.7179985 0.8217568 0.8623054 0.9139826 0.9449965 0.9503540 0.9741703 1.0162010 1.0722109 1.0925009 1.1243392 1.1597830 1.1688794 1.1845191 1.1938972 1.2364008 1.2628519 1.2688607 1.3240162 1.3764931 1.4233916 1.4533172 1.5578031 1.5986006 1.6078010 1.6473467 1.6637879 1.7132397 1.7798409 1.8371282 1.8824886 1.9412527 1.9507520 1.9871298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.28571 0.47619 476 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850337 -3.3847992 -3.3802897 -3.3800585 -3.3762009 -3.3761507 -2.0033683 -2.0033650 -2.0031898 -2.0031748 -2.0029595 -2.0029274 -2.0023511 -2.0023145 -2.0021880 -2.0020899 -1.4531402 -0.4191315 -0.3865852 -0.3677835 -0.2131925 -0.2077128 0.2081456 0.2124138 0.3248247 0.3293958 0.3481019 0.3710964 0.3958709 0.4067228 0.4222721 0.4474767 0.4639199 0.4719500 0.5218742 0.5436763 0.5908312 0.6000590 0.8258795 0.8352436 0.8545682 0.9471656 0.9840495 1.0011061 1.0942599 1.1126857 1.1283751 1.1456509 1.1660822 1.2063139 1.2094948 1.2208554 1.2661546 1.2764664 1.2941780 1.2995058 1.3295142 1.4246768 1.4925853 1.5186376 1.5615445 1.6135116 1.6800771 1.6935666 1.7156408 1.7724194 1.8104997 1.8745974 1.8954674 1.9688111 1.9842135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2171.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 851.400 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.52381 0.33333 0.47619 477 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852731 -3.3850847 -3.3800181 -3.3798325 -3.3761939 -3.3761550 -2.0033812 -2.0033765 -2.0031936 -2.0031778 -2.0029515 -2.0029247 -2.0023649 -2.0023517 -2.0021895 -2.0020957 -1.4525069 -0.4148807 -0.3940918 -0.3661855 -0.2107639 -0.2059275 0.2016623 0.2062067 0.3230256 0.3336662 0.3477846 0.3804618 0.3940098 0.4060200 0.4176029 0.4432548 0.4660340 0.4742771 0.5097864 0.5293348 0.5803889 0.5887352 0.8309861 0.8406418 0.8733838 0.9640867 0.9801074 0.9838954 1.1051531 1.1284094 1.1480053 1.1491809 1.1806348 1.2013421 1.2113085 1.2195022 1.2583888 1.2637052 1.3088138 1.3283276 1.3536076 1.4513295 1.4666677 1.5072938 1.5779910 1.6243048 1.6834436 1.7064981 1.7262922 1.7950516 1.8086632 1.8681556 1.8936148 1.9395627 1.9745897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.38095 0.47619 478 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855205 -3.3851110 -3.3799973 -3.3795939 -3.3762162 -3.3761299 -2.0033856 -2.0033803 -2.0031878 -2.0031670 -2.0029546 -2.0029337 -2.0023968 -2.0023488 -2.0021921 -2.0020827 -1.4521775 -0.4093511 -0.4010916 -0.3655319 -0.2126644 -0.2017595 0.1975174 0.2037357 0.3216330 0.3385630 0.3448130 0.3847540 0.3933629 0.4082831 0.4145628 0.4422988 0.4632714 0.4774934 0.5061992 0.5204388 0.5699696 0.5847008 0.8290415 0.8548211 0.8936158 0.9356231 0.9845948 0.9899955 1.0956979 1.1475185 1.1636099 1.1753199 1.1881601 1.1961429 1.2084999 1.2114365 1.2378339 1.2509658 1.3184326 1.3739545 1.3868330 1.4239127 1.4555840 1.4969492 1.5561105 1.6534266 1.6733465 1.7439626 1.7687209 1.8001659 1.8134286 1.8550447 1.8779682 1.9116521 1.9612131 1.9769150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 718.829 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80952 0.47619 479 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845837 -3.3845535 -3.3804494 -3.3804193 -3.3766369 -3.3757457 -2.0032970 -2.0032177 -2.0032166 -2.0031775 -2.0031391 -2.0030651 -2.0023055 -2.0022692 -2.0022106 -2.0021501 -1.4592445 -0.4022102 -0.3881049 -0.3554857 -0.2691587 -0.1952913 0.2328541 0.2739109 0.3097190 0.3135380 0.3435753 0.3646166 0.3707105 0.4504244 0.4695692 0.4844381 0.4912155 0.4922469 0.5773785 0.5949421 0.6552522 0.6992968 0.7229502 0.8191292 0.8638393 0.9046995 0.9203363 0.9720908 0.9942709 1.0467364 1.0803885 1.1234998 1.1245419 1.1595219 1.1768980 1.1796281 1.1902000 1.2512365 1.2705275 1.2724899 1.3233579 1.3694088 1.3799511 1.4486740 1.5551144 1.5983047 1.6554572 1.6672682 1.7010453 1.7233549 1.8113909 1.8573631 1.8847119 1.9271701 1.9598046 1.9861599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.380 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.85714 0.47619 480 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849263 -3.3845294 -3.3804661 -3.3800745 -3.3766727 -3.3757114 -2.0032813 -2.0032353 -2.0031997 -2.0031769 -2.0031383 -2.0030795 -2.0022866 -2.0022729 -2.0021979 -2.0021650 -1.4597680 -0.4052783 -0.3774747 -0.3583020 -0.2758001 -0.1941330 0.2267180 0.2795439 0.3088481 0.3112111 0.3544050 0.3598886 0.3758301 0.4532413 0.4678583 0.4892011 0.4965889 0.5024232 0.5643522 0.6087902 0.6457015 0.7015593 0.7181683 0.8262957 0.8580343 0.9211849 0.9337907 0.9565609 0.9896250 1.0217204 1.0773284 1.1085182 1.1296534 1.1550537 1.1701743 1.1778938 1.1963388 1.2430083 1.2656463 1.2745106 1.3265218 1.3672597 1.4125152 1.4461669 1.5537927 1.6041464 1.6244094 1.6692061 1.6926746 1.7220369 1.7868196 1.8298286 1.8810504 1.9179962 1.9390533 1.9884582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2377.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 693.359 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.90476 0.47619 481 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850483 -3.3845163 -3.3804765 -3.3799512 -3.3766846 -3.3756999 -2.0032645 -2.0032396 -2.0032033 -2.0031564 -2.0031300 -2.0030856 -2.0022910 -2.0022695 -2.0021908 -2.0021669 -1.4599484 -0.4064450 -0.3704267 -0.3623884 -0.2782521 -0.1937094 0.2245025 0.2814395 0.3087548 0.3103014 0.3579312 0.3580561 0.3785153 0.4548736 0.4663357 0.4908890 0.4987709 0.5077502 0.5568161 0.6255187 0.6289510 0.7015345 0.7190677 0.8215430 0.8696711 0.9325985 0.9335601 0.9564268 0.9662594 1.0299933 1.0680095 1.0966950 1.1357635 1.1637002 1.1698346 1.1803519 1.1879750 1.2402976 1.2634670 1.2758008 1.3252833 1.3640872 1.4175152 1.4759224 1.5484721 1.5950199 1.6058230 1.6494997 1.7015888 1.7348294 1.7823869 1.8247694 1.8694203 1.9137129 1.9354550 1.9965739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 692.239 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.33333 0.52381 482 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853981 -3.3848379 -3.3802587 -3.3797068 -3.3762349 -3.3761154 -2.0033864 -2.0033717 -2.0031931 -2.0031783 -2.0029630 -2.0029341 -2.0023793 -2.0023231 -2.0022004 -2.0020901 -1.4527134 -0.4128786 -0.3949870 -0.3670164 -0.2146963 -0.2031178 0.2021246 0.2096071 0.3224463 0.3352212 0.3462457 0.3767268 0.3938374 0.4085996 0.4178271 0.4438565 0.4623122 0.4761528 0.5169611 0.5363041 0.5760210 0.5946868 0.8327525 0.8416142 0.8722772 0.9395401 0.9729203 0.9892605 1.0963274 1.1280393 1.1579673 1.1710230 1.1786557 1.1998047 1.2074974 1.2184537 1.2560859 1.2642288 1.3064711 1.3332546 1.3543662 1.4340015 1.4446797 1.5037648 1.5334466 1.6359446 1.6760887 1.7465375 1.7584887 1.7972638 1.8202393 1.8617057 1.8850447 1.9369824 1.9672027 1.9944328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.38095 0.52381 483 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855242 -3.3848513 -3.3802486 -3.3795866 -3.3762462 -3.3761036 -2.0034047 -2.0033866 -2.0032003 -2.0031760 -2.0029761 -2.0029515 -2.0023993 -2.0023545 -2.0022042 -2.0020935 -1.4525675 -0.4076472 -0.4008883 -0.3668165 -0.2156406 -0.2010697 0.2002426 0.2083233 0.3216183 0.3411484 0.3417342 0.3783572 0.3932209 0.4115070 0.4147865 0.4424876 0.4611530 0.4772564 0.5167217 0.5352656 0.5680438 0.5929815 0.8320021 0.8499188 0.8871783 0.9201210 0.9716981 0.9850527 1.0985203 1.1517081 1.1539548 1.1768606 1.1959327 1.2033810 1.2052839 1.2078464 1.2396995 1.2579897 1.3120430 1.3778223 1.3781478 1.3957362 1.4233850 1.4985909 1.5222850 1.6457497 1.6818768 1.7685661 1.7866459 1.8105506 1.8131150 1.8527080 1.8859533 1.9198921 1.9645649 1.9665883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2408.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 713.552 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76190 0.52381 484 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843610 -3.3843160 -3.3806938 -3.3806499 -3.3765848 -3.3757939 -2.0033131 -2.0032312 -2.0032201 -2.0031735 -2.0031385 -2.0030681 -2.0023214 -2.0022876 -2.0022186 -2.0021490 -1.4585317 -0.4027929 -0.3944731 -0.3544476 -0.2592560 -0.1978511 0.2408898 0.2638707 0.3111961 0.3176543 0.3309091 0.3646265 0.3718334 0.4469189 0.4690208 0.4778086 0.4828203 0.4871738 0.5860391 0.5891312 0.6516956 0.6937273 0.7313626 0.8140113 0.8722316 0.8876198 0.9109061 0.9487724 1.0334208 1.0568095 1.1027249 1.1370829 1.1415136 1.1594667 1.1701628 1.1879761 1.2108091 1.2569922 1.2641674 1.2781025 1.3146894 1.3554220 1.3947399 1.4444525 1.5480125 1.5554956 1.6410645 1.6703467 1.7160195 1.7699949 1.8461293 1.8641627 1.9202731 1.9315905 1.9779346 1.9960581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2408.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 702.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.80952 0.52381 485 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848036 -3.3842891 -3.3807128 -3.3802036 -3.3766315 -3.3757504 -2.0033048 -2.0032351 -2.0032111 -2.0031743 -2.0031382 -2.0030708 -2.0023201 -2.0022809 -2.0022131 -2.0021548 -1.4591381 -0.4025618 -0.3877342 -0.3573118 -0.2657279 -0.1967995 0.2355377 0.2715339 0.3097884 0.3145252 0.3405945 0.3651305 0.3711340 0.4504125 0.4698630 0.4839854 0.4890774 0.4942217 0.5750877 0.5952584 0.6484019 0.6952982 0.7237060 0.8230926 0.8594883 0.9013670 0.9246915 0.9714173 1.0017176 1.0395672 1.0893886 1.1314590 1.1364555 1.1569287 1.1710866 1.1803888 1.1975267 1.2504494 1.2650531 1.2775640 1.3210097 1.3703058 1.4024936 1.4367479 1.5432329 1.5879936 1.6378190 1.6872457 1.6942526 1.7415107 1.8163619 1.8439289 1.8910728 1.9229631 1.9376288 1.9883650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.85714 0.52381 486 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850468 -3.3842637 -3.3807339 -3.3799602 -3.3766557 -3.3757277 -2.0032835 -2.0032443 -2.0031976 -2.0031860 -2.0031407 -2.0030872 -2.0022960 -2.0022756 -2.0021971 -2.0021669 -1.4594572 -0.4045498 -0.3775944 -0.3630832 -0.2694258 -0.1961650 0.2323615 0.2755601 0.3099961 0.3118685 0.3465438 0.3615148 0.3755832 0.4539807 0.4680517 0.4873950 0.4915819 0.5009445 0.5623386 0.6106645 0.6327550 0.6957026 0.7217613 0.8198769 0.8709332 0.9182616 0.9455806 0.9613052 0.9850484 1.0265616 1.0739911 1.1207179 1.1456038 1.1596579 1.1664752 1.1773941 1.1931979 1.2445299 1.2627920 1.2812783 1.3192774 1.3645108 1.4104934 1.4760490 1.5341657 1.5997302 1.6173407 1.6525039 1.7311433 1.7466607 1.7806095 1.8375740 1.8814199 1.8872779 1.9294056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10713.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.61905 0.33333 0.57143 487 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854582 -3.3845393 -3.3805476 -3.3796414 -3.3762746 -3.3760770 -2.0033889 -2.0033625 -2.0031949 -2.0031788 -2.0029833 -2.0029419 -2.0023481 -2.0022924 -2.0021753 -2.0020861 -1.4531073 -0.4094974 -0.3961853 -0.3685263 -0.2191791 -0.2008333 0.2031731 0.2150913 0.3208751 0.3382351 0.3440595 0.3711265 0.3930770 0.4132365 0.4185876 0.4447453 0.4605856 0.4763929 0.5278172 0.5519028 0.5718917 0.6021822 0.8327585 0.8421603 0.8723247 0.9106288 0.9557625 0.9831945 1.1070688 1.1349461 1.1560996 1.1724421 1.1872786 1.1994170 1.2080550 1.2193177 1.2518428 1.2707023 1.3023590 1.3402271 1.3559996 1.4011739 1.4090359 1.4916719 1.5021997 1.6345865 1.6871044 1.7585408 1.7813192 1.8101246 1.8415266 1.8537062 1.8978134 1.9399919 1.9634283 1.9965801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.71429 0.57143 488 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840977 -3.3840385 -3.3809769 -3.3809199 -3.3765238 -3.3758512 -2.0033265 -2.0032390 -2.0032227 -2.0031594 -2.0031363 -2.0030508 -2.0023280 -2.0022670 -2.0022046 -2.0021426 -1.4577998 -0.4114984 -0.3913544 -0.3533795 -0.2512884 -0.1992084 0.2448515 0.2527737 0.3135012 0.3212774 0.3249988 0.3583547 0.3795238 0.4433032 0.4651153 0.4702526 0.4729982 0.4851101 0.5846002 0.5994713 0.6437999 0.6904527 0.7325076 0.8176004 0.8617980 0.8979889 0.9022136 0.9262315 1.0377140 1.0824290 1.1406961 1.1469478 1.1477330 1.1557868 1.1714033 1.1981559 1.2434949 1.2519213 1.2668989 1.2838041 1.3054692 1.3463918 1.4157595 1.4426508 1.4987860 1.5352034 1.6261547 1.6686393 1.7357620 1.8216880 1.8493356 1.8780495 1.9510489 1.9709672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 701.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.76190 0.57143 489 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846294 -3.3840084 -3.3809993 -3.3803845 -3.3765799 -3.3757978 -2.0033025 -2.0032325 -2.0032143 -2.0031614 -2.0031345 -2.0030570 -2.0023163 -2.0022669 -2.0022079 -2.0021448 -1.4584265 -0.4023319 -0.3946806 -0.3561808 -0.2568163 -0.1985277 0.2424186 0.2623143 0.3112854 0.3186817 0.3286418 0.3650646 0.3719011 0.4464459 0.4679154 0.4775160 0.4821515 0.4894396 0.5845607 0.5881346 0.6465230 0.6892563 0.7305640 0.8225299 0.8570561 0.8834784 0.9222448 0.9515324 1.0383302 1.0566272 1.1079141 1.1360287 1.1488196 1.1643747 1.1818275 1.1877440 1.2115028 1.2555007 1.2587083 1.2809838 1.3112890 1.3728237 1.4035892 1.4290839 1.5180592 1.5618231 1.6372429 1.6771158 1.7089340 1.7822640 1.8405862 1.8712304 1.9012360 1.9368128 1.9727716 1.9964164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2408.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 725.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.80952 0.57143 490 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849874 -3.3839719 -3.3810308 -3.3800265 -3.3766160 -3.3757648 -2.0033015 -2.0032344 -2.0032091 -2.0031677 -2.0031471 -2.0030729 -2.0023196 -2.0022649 -2.0022190 -2.0021412 -1.4588305 -0.4016680 -0.3871198 -0.3622688 -0.2607698 -0.1979499 0.2398809 0.2691296 0.3106285 0.3153685 0.3336383 0.3664670 0.3708481 0.4508509 0.4675061 0.4825724 0.4853391 0.4949752 0.5698249 0.5971391 0.6355729 0.6878238 0.7286248 0.8186675 0.8619435 0.9042918 0.9403746 0.9815794 1.0142950 1.0219144 1.0933142 1.1349646 1.1473061 1.1581881 1.1729214 1.1868994 1.2002576 1.2498041 1.2592803 1.2840589 1.3098917 1.3753828 1.4050182 1.4556164 1.5193522 1.5892792 1.6355501 1.6695253 1.7215167 1.7675515 1.7966430 1.8496826 1.8774758 1.9240029 1.9377374 1.9945767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2162.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 720.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.727 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.85714 0.57143 491 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851116 -3.3839590 -3.3810421 -3.3799047 -3.3766292 -3.3757539 -2.0033086 -2.0032453 -2.0032097 -2.0032022 -2.0031803 -2.0030859 -2.0023054 -2.0022744 -2.0022309 -2.0021721 -1.4589699 -0.4025551 -0.3800050 -0.3677343 -0.2622058 -0.1977194 0.2389858 0.2713997 0.3114238 0.3130392 0.3360210 0.3644009 0.3731654 0.4540327 0.4659092 0.4843702 0.4858005 0.4974852 0.5630268 0.6105000 0.6196748 0.6892867 0.7278995 0.8106391 0.8737246 0.9229006 0.9567458 0.9743940 0.9857272 1.0386400 1.0661199 1.1385804 1.1443129 1.1646434 1.1791428 1.1801662 1.1897774 1.2475177 1.2587403 1.2865447 1.3081142 1.3704053 1.4000282 1.4993320 1.5094222 1.6079018 1.6242945 1.6414513 1.7535970 1.7595058 1.7724797 1.8601832 1.8778728 1.8782425 1.9341452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.33333 0.61905 492 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854518 -3.3841948 -3.3808811 -3.3796414 -3.3763125 -3.3760410 -2.0033693 -2.0033625 -2.0031896 -2.0031780 -2.0030025 -2.0029543 -2.0023533 -2.0023101 -2.0021726 -2.0020885 -1.4536526 -0.4070397 -0.3954160 -0.3705303 -0.2237263 -0.1995741 0.2050348 0.2227291 0.3176320 0.3411985 0.3419035 0.3653596 0.3915894 0.4188509 0.4210518 0.4472869 0.4607381 0.4757768 0.5390720 0.5678861 0.5749593 0.6099536 0.8257303 0.8455900 0.8692666 0.8920152 0.9377464 0.9706838 1.1137197 1.1384391 1.1534667 1.1664849 1.1880669 1.1990913 1.2029513 1.2280897 1.2514554 1.2807776 1.2929609 1.3385378 1.3529153 1.3781534 1.3787024 1.4688992 1.4853236 1.6350314 1.7055543 1.7481455 1.7599374 1.8266915 1.8425732 1.8869819 1.9119900 1.9592144 1.9819596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66667 0.61905 493 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837975 -3.3837272 -3.3812961 -3.3812255 -3.3764558 -3.3759155 -2.0033308 -2.0032679 -2.0032293 -2.0031488 -2.0031378 -2.0030524 -2.0023275 -2.0022612 -2.0022077 -2.0021293 -1.4571140 -0.4203931 -0.3864928 -0.3523770 -0.2457363 -0.1993364 0.2375357 0.2482900 0.3166388 0.3233537 0.3278358 0.3515375 0.3882654 0.4402595 0.4602472 0.4622628 0.4627969 0.4816973 0.5909939 0.6073451 0.6323016 0.6897320 0.7262062 0.8157482 0.8695348 0.8890429 0.9137598 0.9159494 1.0248367 1.1147796 1.1370388 1.1371958 1.1626782 1.1835668 1.1880394 1.2074354 1.2327325 1.2461790 1.2888369 1.2930979 1.3191806 1.3412952 1.4247536 1.4375291 1.4664376 1.5207369 1.6101341 1.6699922 1.7537061 1.8296623 1.8746475 1.8901185 1.9662212 1.9774624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2366.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.71429 0.61905 494 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844087 -3.3836945 -3.3813198 -3.3806124 -3.3765193 -3.3758546 -2.0033128 -2.0032399 -2.0032257 -2.0031421 -2.0031350 -2.0030450 -2.0023240 -2.0022700 -2.0022128 -2.0021362 -1.4576961 -0.4108176 -0.3916030 -0.3550172 -0.2498992 -0.1990050 0.2451257 0.2518627 0.3135403 0.3209260 0.3251616 0.3584652 0.3795268 0.4421678 0.4632405 0.4701219 0.4739240 0.4869242 0.5850849 0.5958566 0.6404387 0.6850345 0.7304687 0.8267932 0.8547641 0.8763506 0.9226374 0.9312329 1.0451458 1.0873978 1.1247589 1.1419935 1.1542327 1.1747348 1.1920817 1.1957353 1.2430778 1.2495592 1.2601371 1.2849471 1.3034307 1.3666918 1.4133589 1.4337120 1.4764904 1.5384751 1.6244530 1.6699812 1.7294600 1.8245892 1.8540787 1.8818020 1.9368207 1.9562544 1.9970119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2377.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.76190 0.61905 495 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848734 -3.3836470 -3.3813614 -3.3801480 -3.3765658 -3.3758107 -2.0033195 -2.0032367 -2.0032212 -2.0031502 -2.0031381 -2.0030537 -2.0023163 -2.0022684 -2.0022154 -2.0021422 -1.4581226 -0.4010057 -0.3940246 -0.3610192 -0.2532923 -0.1987183 0.2445134 0.2623502 0.3115349 0.3183546 0.3244276 0.3648405 0.3726972 0.4456160 0.4639351 0.4765771 0.4801918 0.4913857 0.5767411 0.5890936 0.6355817 0.6792129 0.7345569 0.8224152 0.8516106 0.8900839 0.9453995 0.9659567 1.0396517 1.0537335 1.1115517 1.1221155 1.1495431 1.1742193 1.1931331 1.1954009 1.2144676 1.2519491 1.2539704 1.2852575 1.3019814 1.3909927 1.3978916 1.4377531 1.4966457 1.5710721 1.6438484 1.6905363 1.7001619 1.7951575 1.8210929 1.8597297 1.8971200 1.9394554 1.9716973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2286.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 994.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.14286 0.80952 0.61905 496 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851184 -3.3836227 -3.3813843 -3.3799056 -3.3765908 -3.3757882 -2.0033157 -2.0032378 -2.0032300 -2.0031825 -2.0031723 -2.0030690 -2.0023196 -2.0022671 -2.0022334 -2.0021377 -1.4583481 -0.3995933 -0.3868026 -0.3689176 -0.2552415 -0.1985000 0.2442030 0.2683435 0.3107075 0.3162747 0.3252827 0.3675855 0.3699340 0.4510453 0.4615012 0.4801810 0.4808601 0.4946996 0.5665016 0.5988843 0.6176498 0.6808488 0.7374585 0.8004531 0.8703790 0.9248728 0.9578636 0.9907032 1.0095330 1.0380826 1.0824995 1.1194127 1.1612718 1.1711974 1.1857566 1.1941710 1.1973604 1.2517263 1.2532593 1.2893341 1.2988995 1.3788263 1.3900167 1.4749380 1.5203551 1.5999947 1.6396327 1.6557017 1.7415707 1.7702195 1.7848040 1.8370537 1.8949178 1.9236123 1.9547269 1.9939784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2336.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.61905 0.66667 497 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834688 -3.3833878 -3.3816412 -3.3815580 -3.3763811 -3.3759877 -2.0033397 -2.0032668 -2.0032307 -2.0031425 -2.0030950 -2.0030349 -2.0022956 -2.0022663 -2.0022128 -2.0021124 -1.4565364 -0.4277243 -0.3816947 -0.3515300 -0.2421143 -0.1991194 0.2256269 0.2480332 0.3205541 0.3280763 0.3316025 0.3446758 0.3978202 0.4381739 0.4522665 0.4542247 0.4559860 0.4768499 0.6029948 0.6126465 0.6181691 0.6899986 0.7188677 0.8095836 0.8742039 0.8880917 0.9119180 0.9414412 1.0129738 1.1127123 1.1245175 1.1528448 1.1671972 1.1904336 1.2083246 1.2158380 1.2211688 1.2463437 1.2931428 1.2943090 1.3370211 1.3629563 1.3912538 1.4354760 1.5057216 1.5132130 1.5973980 1.6745812 1.7551275 1.7907114 1.8916040 1.9158276 1.9234530 1.9746853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.66667 0.66667 498 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841446 -3.3833541 -3.3816672 -3.3808825 -3.3764515 -3.3759187 -2.0033245 -2.0032485 -2.0032249 -2.0031465 -2.0031222 -2.0030446 -2.0023100 -2.0022730 -2.0022025 -2.0021227 -1.4570117 -0.4197210 -0.3865964 -0.3539268 -0.2451721 -0.1985133 0.2375287 0.2471325 0.3165983 0.3227240 0.3292597 0.3514516 0.3881341 0.4383212 0.4577110 0.4622692 0.4654979 0.4830171 0.5894365 0.6041684 0.6315736 0.6830789 0.7228134 0.8237324 0.8711927 0.8746195 0.9074452 0.9367275 1.0352981 1.1065528 1.1291635 1.1590404 1.1664574 1.1733268 1.2030229 1.2129947 1.2322300 1.2441571 1.2839347 1.2935041 1.3145983 1.3604555 1.4151673 1.4306169 1.4617437 1.5223731 1.6071553 1.6710279 1.7457119 1.8328567 1.8786998 1.8889653 1.9621054 1.9758787 1.9805190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2387.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 718.829 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.71429 0.66667 499 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847064 -3.3832977 -3.3817189 -3.3803222 -3.3765079 -3.3758650 -2.0033350 -2.0032529 -2.0032250 -2.0031529 -2.0031257 -2.0030440 -2.0023106 -2.0022689 -2.0022186 -2.0021427 -1.4573959 -0.4093411 -0.3908313 -0.3596546 -0.2475904 -0.1984203 0.2446044 0.2538775 0.3130432 0.3172037 0.3267546 0.3581137 0.3799768 0.4396336 0.4589441 0.4697276 0.4747252 0.4882356 0.5780436 0.5916097 0.6328802 0.6724057 0.7311432 0.8336199 0.8512687 0.8800290 0.9404723 0.9547653 1.0511258 1.0898989 1.1083194 1.1325794 1.1571328 1.1885292 1.1927803 1.2088903 1.2419359 1.2473663 1.2527749 1.2849995 1.2994984 1.3891153 1.4020308 1.4391899 1.4705253 1.5503221 1.6368552 1.6769904 1.7205669 1.8204953 1.8419629 1.8873007 1.9137593 1.9449846 1.9901299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11093.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2080.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 693.359 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.76190 0.66667 500 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850660 -3.3832610 -3.3817517 -3.3799656 -3.3765433 -3.3758306 -2.0033224 -2.0032375 -2.0032094 -2.0031706 -2.0031470 -2.0030465 -2.0022908 -2.0022741 -2.0022232 -2.0021330 -1.4576458 -0.3990387 -0.3925476 -0.3680436 -0.2492948 -0.1983910 0.2453660 0.2658993 0.3078010 0.3164862 0.3234350 0.3629046 0.3745565 0.4439497 0.4571347 0.4749452 0.4774410 0.4923390 0.5702781 0.5874943 0.6177514 0.6716861 0.7416359 0.7998890 0.8723176 0.9116184 0.9690347 0.9897933 1.0217942 1.0679852 1.1006944 1.1098204 1.1552525 1.1805385 1.2004071 1.2045045 1.2125609 1.2471312 1.2561701 1.2878024 1.2951595 1.3672391 1.4021378 1.4673642 1.5108266 1.5829257 1.6483992 1.6875408 1.7164697 1.7908077 1.8004276 1.8275064 1.9193345 1.9577791 1.9668152 1.9935804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 705.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.80952 0.66667 501 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851905 -3.3832487 -3.3817628 -3.3798435 -3.3765563 -3.3758190 -2.0033239 -2.0032398 -2.0031950 -2.0031866 -2.0031631 -2.0030389 -2.0022945 -2.0022830 -2.0022289 -2.0021276 -1.4577325 -0.3967386 -0.3884369 -0.3744036 -0.2499239 -0.1983683 0.2457437 0.2710655 0.3048817 0.3192537 0.3197633 0.3644818 0.3727923 0.4498320 0.4522308 0.4768254 0.4772654 0.4939430 0.5664644 0.5980886 0.5994722 0.6731308 0.7514076 0.7806235 0.8807637 0.9521653 0.9674077 0.9829419 1.0359858 1.0506182 1.0776854 1.0994754 1.1775747 1.1808703 1.1844771 1.2021839 1.2037303 1.2476506 1.2571295 1.2904840 1.2933561 1.3584128 1.3976141 1.4771738 1.5446704 1.6121477 1.6331812 1.6639894 1.7489445 1.7604984 1.7867982 1.8166788 1.9167124 1.9369407 1.9786220 1.9882683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2275.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.57143 0.71429 502 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831169 -3.3830287 -3.3820034 -3.3819130 -3.3763014 -3.3760632 -2.0033308 -2.0032760 -2.0032165 -2.0031555 -2.0030557 -2.0030404 -2.0022898 -2.0022777 -2.0021872 -2.0021006 -1.4561194 -0.4329594 -0.3777303 -0.3509178 -0.2391602 -0.2000723 0.2166012 0.2490681 0.3250921 0.3320609 0.3347539 0.3381804 0.4079946 0.4372398 0.4415034 0.4474355 0.4528945 0.4718369 0.5998245 0.6164244 0.6205380 0.6879267 0.7152068 0.8073028 0.8662725 0.9027649 0.9151290 0.9725504 1.0044733 1.1009832 1.1127880 1.1467276 1.1701996 1.1897903 1.1940061 1.2211408 1.2234213 1.2665683 1.2963662 1.2992545 1.3299121 1.3358714 1.4106990 1.4806788 1.5202952 1.5518196 1.5941079 1.6803379 1.6956404 1.7880670 1.8299537 1.9113695 1.9463327 1.9865272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2152.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 705.637 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.61905 0.71429 503 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838435 -3.3829939 -3.3820332 -3.3811883 -3.3763780 -3.3759896 -2.0033284 -2.0032647 -2.0032149 -2.0031432 -2.0030834 -2.0030251 -2.0022973 -2.0022629 -2.0022041 -2.0021117 -1.4564352 -0.4270778 -0.3816733 -0.3530080 -0.2419154 -0.1981639 0.2257431 0.2466469 0.3203504 0.3276325 0.3334694 0.3444437 0.3974741 0.4350198 0.4518762 0.4546862 0.4577927 0.4778103 0.5926246 0.6138613 0.6229941 0.6817925 0.7141282 0.8213344 0.8681842 0.8848874 0.9133925 0.9511840 1.0247271 1.0954367 1.1414950 1.1581802 1.1673244 1.1828920 1.2122924 1.2223846 1.2261882 1.2406531 1.2854256 1.2977325 1.3357428 1.3705665 1.3962856 1.4301205 1.4952617 1.5244366 1.5933445 1.6753581 1.7461318 1.7961444 1.8838063 1.9072076 1.9342072 1.9743260 1.9911264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10808.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.66667 0.71429 504 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844889 -3.3829301 -3.3820930 -3.3805445 -3.3764416 -3.3759271 -2.0033188 -2.0032480 -2.0032131 -2.0031542 -2.0030915 -2.0030248 -2.0023042 -2.0022634 -2.0022197 -2.0021192 -1.4567151 -0.4181486 -0.3857887 -0.3583513 -0.2435744 -0.1976146 0.2387979 0.2462513 0.3160867 0.3200054 0.3317669 0.3510654 0.3881364 0.4340161 0.4537032 0.4625356 0.4687616 0.4836786 0.5765644 0.6002706 0.6285514 0.6682364 0.7206086 0.8393353 0.8659580 0.8815711 0.9189823 0.9638890 1.0488601 1.0858961 1.1344243 1.1520622 1.1624020 1.1894434 1.1946177 1.2151490 1.2369964 1.2444312 1.2717417 1.2922507 1.3092752 1.3902385 1.3985718 1.4479417 1.4650043 1.5355033 1.6159818 1.6764511 1.7377016 1.8301275 1.8663475 1.8967043 1.9241588 1.9521188 1.9845085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 712.632 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.71429 0.71429 505 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849572 -3.3828843 -3.3821370 -3.3800819 -3.3764873 -3.3758820 -2.0033374 -2.0032365 -2.0032064 -2.0031652 -2.0031270 -2.0030332 -2.0023174 -2.0022724 -2.0022236 -2.0021078 -1.4569249 -0.4072396 -0.3890551 -0.3665862 -0.2446560 -0.1976259 0.2432896 0.2585513 0.3078604 0.3164688 0.3284466 0.3566141 0.3811394 0.4357354 0.4527401 0.4689569 0.4745916 0.4888482 0.5688539 0.5846076 0.6172224 0.6637608 0.7331392 0.8171719 0.8800628 0.9000059 0.9634338 0.9814026 1.0462760 1.0786456 1.1111363 1.1316212 1.1529425 1.1857034 1.1988241 1.2071041 1.2295596 1.2485453 1.2607488 1.2848733 1.2974730 1.3600126 1.4219018 1.4730515 1.4915754 1.5641088 1.6502787 1.6866627 1.7177408 1.8122727 1.8209588 1.8431538 1.9277076 1.9533907 1.9796302 1.9979969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2247.690 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 198.034 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 2.5 K= 1.19048 0.76190 0.71429 506 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852022 -3.3828596 -3.3821605 -3.3798412 -3.3765124 -3.3758585 -2.0033408 -2.0032494 -2.0031986 -2.0031852 -2.0031419 -2.0030429 -2.0023080 -2.0022963 -2.0022239 -2.0021290 -1.4570373 -0.3972104 -0.3902326 -0.3758209 -0.2452536 -0.1977009 0.2440970 0.2734756 0.2969748 0.3180502 0.3241129 0.3597142 0.3774382 0.4406166 0.4481801 0.4725627 0.4753483 0.4920993 0.5676401 0.5814951 0.5976742 0.6643827 0.7537594 0.7828048 0.8937555 0.9432918 0.9890756 0.9987423 1.0233889 1.0773425 1.0837226 1.1023067 1.1660913 1.1881498 1.1924748 1.1959040 1.2187456 1.2478230 1.2646630 1.2867944 1.2962964 1.3388841 1.4135078 1.4891010 1.5483349 1.6019473 1.6420230 1.6895789 1.7331182 1.7759109 1.7878547 1.8038752 1.9231230 1.9566705 1.9631447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1296.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 386.003 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 1.00000 0.52381 0.76190 507 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827507 -3.3826587 -3.3823767 -3.3822822 -3.3762217 -3.3761428 -2.0033366 -2.0032998 -2.0032255 -2.0031660 -2.0030514 -2.0030437 -2.0022981 -2.0022942 -2.0021857 -2.0021024 -1.4559014 -0.4357964 -0.3751982 -0.3505972 -0.2356464 -0.2034529 0.2121830 0.2523293 0.3290978 0.3315211 0.3333479 0.3370596 0.4185749 0.4306514 0.4378699 0.4424860 0.4520795 0.4676877 0.5836845 0.6201063 0.6359237 0.6807381 0.7178915 0.8100129 0.8685124 0.9126474 0.9215828 0.9914632 1.0056756 1.0926555 1.1033173 1.1189460 1.1535217 1.1803221 1.1917933 1.2235010 1.2253917 1.2612447 1.2980358 1.2990166 1.3198001 1.3496488 1.4242061 1.5425232 1.5529985 1.5784719 1.6179478 1.6261061 1.6855643 1.7572199 1.7977070 1.9154898 1.9225275 1.9823173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 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 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.57143 0.76190 508 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835119 -3.3826232 -3.3824099 -3.3815224 -3.3762999 -3.3760645 -2.0033372 -2.0032864 -2.0032265 -2.0031484 -2.0030608 -2.0030365 -2.0022952 -2.0022843 -2.0021867 -2.0020995 -1.4560192 -0.4323435 -0.3776108 -0.3523452 -0.2388981 -0.1994066 0.2167467 0.2478095 0.3246062 0.3316851 0.3368210 0.3380134 0.4072539 0.4314994 0.4459240 0.4483697 0.4525505 0.4725428 0.5870800 0.6192285 0.6272498 0.6777725 0.7109446 0.8214628 0.8647656 0.8875765 0.9319187 0.9741387 1.0167212 1.0865120 1.1237102 1.1490344 1.1625174 1.1855836 1.2061861 1.2198368 1.2312089 1.2532588 1.2904198 1.3014701 1.3175465 1.3725417 1.4009574 1.4821050 1.5197392 1.5581818 1.5893209 1.6779167 1.6970454 1.7837078 1.8288518 1.9045950 1.9385789 1.9855486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.61905 0.76190 509 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842276 -3.3825535 -3.3824777 -3.3808117 -3.3763703 -3.3759951 -2.0033389 -2.0032804 -2.0032206 -2.0031575 -2.0030630 -2.0030173 -2.0023128 -2.0022813 -2.0022049 -2.0021054 -1.4561416 -0.4254442 -0.3808873 -0.3572462 -0.2404633 -0.1974342 0.2275724 0.2442915 0.3195538 0.3259491 0.3366534 0.3440819 0.3968399 0.4289242 0.4491355 0.4557685 0.4623409 0.4780530 0.5737033 0.6109820 0.6246672 0.6642879 0.7121531 0.8433148 0.8669318 0.8905460 0.9238505 0.9730483 1.0409621 1.0761893 1.1443868 1.1529064 1.1688524 1.1836594 1.2031064 1.2196418 1.2341825 1.2379237 1.2745514 1.2970363 1.3325487 1.3802014 1.4241255 1.4365227 1.4959425 1.5406930 1.5975502 1.6804854 1.7384052 1.8036973 1.8610983 1.9001375 1.9289739 1.9511444 1.9889661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.66667 0.76190 510 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847926 -3.3825318 -3.3824983 -3.3802527 -3.3764248 -3.3759405 -2.0033471 -2.0032614 -2.0032088 -2.0031638 -2.0030910 -2.0030103 -2.0023140 -2.0022843 -2.0022125 -2.0021097 -1.4562495 -0.4158032 -0.3841113 -0.3650587 -0.2410579 -0.1968876 0.2398136 0.2466714 0.3136586 0.3185418 0.3341800 0.3500339 0.3885632 0.4283470 0.4482853 0.4627329 0.4712432 0.4837104 0.5626464 0.5890684 0.6170653 0.6568176 0.7230873 0.8370300 0.8916077 0.8989551 0.9397914 0.9901210 1.0570981 1.0698447 1.1386204 1.1436978 1.1598943 1.1765111 1.1960058 1.2059675 1.2355953 1.2508687 1.2665482 1.2909932 1.3034632 1.3745613 1.4334466 1.4809285 1.4861982 1.5505390 1.6318368 1.6800979 1.7348750 1.8216785 1.8466580 1.8761103 1.8977882 1.9437856 1.9677066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.71429 0.76190 511 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851539 -3.3825668 -3.3824637 -3.3798971 -3.3764604 -3.3759056 -2.0033460 -2.0032613 -2.0032078 -2.0031718 -2.0031143 -2.0030149 -2.0023066 -2.0023043 -2.0022069 -2.0021040 -1.4563237 -0.4048204 -0.3863845 -0.3748302 -0.2412781 -0.1969046 0.2411263 0.2643684 0.3002435 0.3179882 0.3299463 0.3543248 0.3832036 0.4304625 0.4448948 0.4676708 0.4742857 0.4884413 0.5633591 0.5720363 0.5973640 0.6548269 0.7431329 0.8091182 0.9082327 0.9293703 0.9887112 1.0047222 1.0325086 1.0682559 1.1167805 1.1295517 1.1514688 1.1721728 1.1909531 1.2009139 1.2273279 1.2560043 1.2721992 1.2863540 1.2981505 1.3392944 1.4343611 1.5078203 1.5335696 1.5850502 1.6515877 1.6999487 1.7228421 1.7985764 1.8030062 1.8069393 1.9162967 1.9523833 1.9584439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2267.123 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.76190 0.76190 512 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852786 -3.3825789 -3.3824516 -3.3797764 -3.3764730 -3.3758934 -2.0033627 -2.0032714 -2.0031913 -2.0031857 -2.0031274 -2.0030221 -2.0023369 -2.0023160 -2.0022171 -2.0021147 -1.4563501 -0.3976990 -0.3869998 -0.3817325 -0.2413436 -0.1969596 0.2413972 0.2827156 0.2839491 0.3192300 0.3270283 0.3558846 0.3813599 0.4332403 0.4413595 0.4694576 0.4745007 0.4903788 0.5650731 0.5744141 0.5798358 0.6543526 0.7626036 0.7851445 0.9144853 0.9717056 0.9855857 1.0017649 1.0533313 1.0630840 1.0709146 1.1231002 1.1640704 1.1737256 1.1833027 1.1940990 1.2290221 1.2540834 1.2773597 1.2864482 1.3045367 1.3190642 1.4285367 1.5131288 1.5692521 1.6289630 1.6313471 1.6957983 1.7384557 1.7757433 1.7813597 1.7860408 1.9153565 1.9451544 1.9463310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.47619 0.80952 513 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827503 -3.3826560 -3.3823769 -3.3822847 -3.3762232 -3.3761416 -2.0033215 -2.0033127 -2.0032108 -2.0031658 -2.0030430 -2.0030380 -2.0022983 -2.0022865 -2.0021827 -2.0021044 -1.4559027 -0.4360799 -0.3744347 -0.3505985 -0.2310279 -0.2096139 0.2127490 0.2583176 0.3258914 0.3259485 0.3368516 0.3368877 0.4197837 0.4294823 0.4400504 0.4408482 0.4535182 0.4650197 0.5694165 0.6247371 0.6486405 0.6685140 0.7280369 0.8170632 0.8801349 0.9179383 0.9305043 0.9900680 1.0111169 1.0852529 1.0878571 1.0969233 1.1390558 1.1643237 1.1891666 1.2080096 1.2235757 1.2642400 1.2955769 1.3012427 1.3101310 1.3865901 1.4389310 1.5407840 1.5764247 1.5943568 1.6362746 1.6619640 1.6893492 1.7056274 1.8092803 1.8818067 1.9204286 1.9623120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.52381 0.80952 514 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831577 -3.3827872 -3.3822492 -3.3818786 -3.3762212 -3.3761434 -2.0033357 -2.0033005 -2.0032185 -2.0031704 -2.0030523 -2.0030499 -2.0022952 -2.0022881 -2.0021932 -2.0021119 -1.4558018 -0.4352102 -0.3750005 -0.3520001 -0.2350584 -0.2032871 0.2121924 0.2513573 0.3286981 0.3313114 0.3320657 0.3399935 0.4170497 0.4259740 0.4420972 0.4442693 0.4509018 0.4681348 0.5759073 0.6205863 0.6407119 0.6692475 0.7161873 0.8222127 0.8704888 0.8933164 0.9436109 0.9923631 1.0145228 1.0851576 1.1023467 1.1213242 1.1459182 1.1841479 1.1948768 1.2227864 1.2259421 1.2578434 1.2950166 1.3070867 1.3104457 1.3734776 1.4159889 1.5470410 1.5550318 1.5825931 1.6171408 1.6214429 1.6890397 1.7563860 1.7922646 1.8956452 1.9273970 1.9865002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 793.627 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.09524 0.57143 0.80952 515 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839273 -3.3828622 -3.3821754 -3.3811136 -3.3762956 -3.3760676 -2.0033386 -2.0032896 -2.0032235 -2.0031660 -2.0030489 -2.0030291 -2.0022931 -2.0022769 -2.0021922 -2.0020987 -1.4557277 -0.4306772 -0.3768698 -0.3564482 -0.2372236 -0.1990825 0.2181107 0.2450017 0.3232245 0.3309899 0.3374145 0.3410651 0.4056088 0.4240623 0.4461860 0.4505542 0.4559280 0.4724501 0.5687523 0.6211351 0.6241428 0.6574341 0.7121938 0.8480651 0.8598315 0.8919025 0.9537220 0.9809104 1.0342727 1.0725956 1.1220502 1.1357741 1.1624316 1.1848976 1.2150850 1.2226043 1.2275032 1.2448071 1.2815212 1.2977998 1.3346403 1.3809581 1.4177196 1.4875762 1.5277776 1.5724142 1.5883928 1.6785026 1.7019474 1.7843709 1.8132717 1.8977763 1.9290472 1.9703829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2044.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.61905 0.80952 516 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845767 -3.3829255 -3.3821135 -3.3804731 -3.3763586 -3.3760042 -2.0033587 -2.0032928 -2.0032172 -2.0031634 -2.0030586 -2.0030055 -2.0023223 -2.0022800 -2.0021994 -2.0021069 -1.4556806 -0.4229343 -0.3793905 -0.3637189 -0.2378299 -0.1971297 0.2305040 0.2410530 0.3187618 0.3240970 0.3397003 0.3437169 0.3963474 0.4220804 0.4444467 0.4570903 0.4667743 0.4776289 0.5565160 0.5954943 0.6180999 0.6491588 0.7192697 0.8462556 0.8979624 0.9039680 0.9381817 0.9959259 1.0514524 1.0705136 1.1306908 1.1430976 1.1647507 1.1855944 1.1919341 1.2106913 1.2345786 1.2512424 1.2689119 1.2972414 1.3180598 1.3941143 1.4409099 1.4821388 1.5091320 1.5548087 1.6098835 1.6838689 1.7345015 1.8108757 1.8334173 1.8897284 1.9118666 1.9221002 1.9627359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.66667 0.80952 517 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850467 -3.3829710 -3.3820692 -3.3800116 -3.3764037 -3.3759594 -2.0033503 -2.0032910 -2.0032091 -2.0031733 -2.0030871 -2.0030010 -2.0023167 -2.0023062 -2.0022158 -2.0021043 -1.4556551 -0.4128852 -0.3816975 -0.3732300 -0.2377182 -0.1965916 0.2380515 0.2491707 0.3098096 0.3191590 0.3362447 0.3488680 0.3897380 0.4219711 0.4413509 0.4626170 0.4729278 0.4829487 0.5521581 0.5715596 0.6000656 0.6444960 0.7381495 0.8353921 0.9187161 0.9272314 0.9645013 1.0061624 1.0561775 1.0674244 1.1279822 1.1402491 1.1474870 1.1665053 1.1906331 1.2047210 1.2279039 1.2630929 1.2744746 1.2887778 1.3003965 1.3658078 1.4577428 1.5139142 1.5299264 1.5719515 1.6452577 1.6810463 1.7390733 1.8032513 1.8284487 1.8402473 1.8916223 1.9353737 1.9428310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.71429 0.80952 518 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852924 -3.3829949 -3.3820462 -3.3797707 -3.3764272 -3.3759353 -2.0033493 -2.0032888 -2.0032002 -2.0031781 -2.0031017 -2.0029937 -2.0023319 -2.0023054 -2.0022030 -2.0020942 -1.4556447 -0.4027181 -0.3834311 -0.3826821 -0.2375279 -0.1965668 0.2378557 0.2669410 0.2955015 0.3195075 0.3324080 0.3519030 0.3862789 0.4236261 0.4373342 0.4658115 0.4743814 0.4867684 0.5565099 0.5611823 0.5786775 0.6421103 0.7617551 0.8106780 0.9324467 0.9614452 0.9975165 1.0146821 1.0342812 1.0719412 1.0943486 1.1301910 1.1500537 1.1580963 1.1879643 1.1972964 1.2333826 1.2633435 1.2851593 1.2912291 1.3029329 1.3298145 1.4486258 1.5364810 1.5676731 1.6180584 1.6469205 1.7059133 1.7323637 1.7830051 1.7875091 1.7895810 1.9033739 1.9325782 1.9432761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.42857 0.85714 519 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831176 -3.3830268 -3.3820045 -3.3819156 -3.3763028 -3.3760629 -2.0033219 -2.0032997 -2.0032082 -2.0031668 -2.0030708 -2.0030341 -2.0023014 -2.0022746 -2.0021652 -2.0021104 -1.4561231 -0.4337878 -0.3754331 -0.3509215 -0.2269221 -0.2166191 0.2176844 0.2671171 0.3154331 0.3216253 0.3343801 0.3426253 0.4092572 0.4401769 0.4403286 0.4462600 0.4563925 0.4641621 0.5589759 0.6303819 0.6538129 0.6578224 0.7436191 0.8273622 0.8980287 0.9159529 0.9411875 0.9847967 1.0050875 1.0630747 1.0702197 1.0942734 1.1245676 1.1434995 1.1852821 1.2008024 1.2213514 1.2718939 1.2942355 1.2998556 1.3058841 1.4056934 1.4576742 1.5011594 1.5807016 1.6164790 1.6367542 1.6908602 1.7109492 1.7491651 1.8236459 1.8361846 1.9219913 1.9464124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1991.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.47619 0.85714 520 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831569 -3.3827875 -3.3822477 -3.3818792 -3.3762222 -3.3761420 -2.0033232 -2.0033131 -2.0032106 -2.0031628 -2.0030415 -2.0030326 -2.0022954 -2.0022875 -2.0021883 -2.0021057 -1.4558032 -0.4355208 -0.3741688 -0.3520054 -0.2299279 -0.2100449 0.2124262 0.2576339 0.3242611 0.3277467 0.3325568 0.3421711 0.4177514 0.4260816 0.4427495 0.4436996 0.4520980 0.4651146 0.5648980 0.6245850 0.6511276 0.6575485 0.7288339 0.8253632 0.8844090 0.9011186 0.9500315 0.9927358 1.0160988 1.0737513 1.0897329 1.0991143 1.1261497 1.1737914 1.1920051 1.2084196 1.2231801 1.2672524 1.2950856 1.3047822 1.3102117 1.3956137 1.4326130 1.5409767 1.5848706 1.5913049 1.6386516 1.6601020 1.6988058 1.7031562 1.8025890 1.8651396 1.9253353 1.9694380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.52381 0.85714 521 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835942 -3.3832379 -3.3818035 -3.3814476 -3.3762196 -3.3761424 -2.0033415 -2.0033065 -2.0032085 -2.0031663 -2.0030472 -2.0030292 -2.0022889 -2.0022810 -2.0021874 -2.0021014 -1.4555115 -0.4335340 -0.3742902 -0.3560361 -0.2330386 -0.2033300 0.2126438 0.2481705 0.3268966 0.3300127 0.3335393 0.3445941 0.4137407 0.4190252 0.4452769 0.4481823 0.4509805 0.4676655 0.5628727 0.6222290 0.6338156 0.6484668 0.7208449 0.8448614 0.8614831 0.9014705 0.9743443 0.9841561 1.0322974 1.0772027 1.0955915 1.1132895 1.1347732 1.1922435 1.2083164 1.2213559 1.2249939 1.2598314 1.2925366 1.2990414 1.3281959 1.3931231 1.4079244 1.5512298 1.5657484 1.5917076 1.6174781 1.6199433 1.7010731 1.7464171 1.7904716 1.8775178 1.9311340 1.9862534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 931.650 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14286 0.57143 0.85714 522 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843147 -3.3833087 -3.3817367 -3.3807375 -3.3762881 -3.3760724 -2.0033447 -2.0033088 -2.0032037 -2.0031747 -2.0030260 -2.0030104 -2.0023191 -2.0022890 -2.0021877 -2.0020967 -1.4552700 -0.4280657 -0.3755642 -0.3627375 -0.2342254 -0.1992175 0.2199516 0.2408054 0.3222958 0.3300695 0.3377735 0.3450147 0.4038032 0.4167862 0.4419720 0.4531665 0.4613434 0.4716371 0.5519251 0.6024872 0.6200545 0.6408736 0.7229544 0.8500459 0.8809156 0.9167153 0.9600109 1.0015236 1.0479556 1.0704821 1.1062994 1.1224954 1.1658630 1.1843152 1.2059240 1.2174203 1.2290058 1.2580461 1.2748057 1.2991338 1.3356866 1.3831412 1.4593496 1.5011786 1.5435673 1.5796769 1.6001910 1.6808512 1.7038212 1.7860290 1.7946794 1.8918579 1.9203798 1.9481483 1.9700021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.61905 0.85714 523 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848814 -3.3833648 -3.3816845 -3.3801808 -3.3763421 -3.3760175 -2.0033516 -2.0033051 -2.0032082 -2.0031654 -2.0030402 -2.0029815 -2.0022986 -2.0022840 -2.0021895 -2.0020903 -1.4550920 -0.4197231 -0.3773123 -0.3716850 -0.2341208 -0.1974176 0.2332136 0.2366931 0.3182469 0.3227616 0.3416144 0.3446933 0.3964570 0.4152206 0.4381921 0.4581530 0.4702729 0.4765167 0.5432417 0.5732891 0.6048606 0.6342968 0.7390374 0.8512062 0.9165525 0.9367229 0.9527476 1.0083080 1.0603403 1.0777785 1.1031279 1.1348722 1.1617833 1.1816329 1.1942038 1.2060357 1.2226134 1.2681541 1.2751979 1.2982321 1.3038541 1.3994199 1.4757382 1.5126424 1.5461405 1.5698820 1.6233142 1.6814913 1.7367827 1.7939850 1.8314071 1.8710568 1.8812798 1.9138888 1.9377119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2366.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 712.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.66667 0.85714 524 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852441 -3.3834003 -3.3816510 -3.3798266 -3.3763770 -3.3759831 -2.0033537 -2.0033116 -2.0031991 -2.0031777 -2.0030581 -2.0029684 -2.0023217 -2.0023103 -2.0021974 -2.0020953 -1.4549838 -0.4096971 -0.3819990 -0.3786945 -0.2336421 -0.1969294 0.2338680 0.2505374 0.3074386 0.3201768 0.3388854 0.3482742 0.3918780 0.4152216 0.4340268 0.4620143 0.4741389 0.4812351 0.5439583 0.5528251 0.5840043 0.6297343 0.7634794 0.8390746 0.9397163 0.9575964 0.9806624 1.0136459 1.0505998 1.0810856 1.0979124 1.1225731 1.1458469 1.1734019 1.1916178 1.1989231 1.2287126 1.2730717 1.2867459 1.2911871 1.3042988 1.3644523 1.4737751 1.5499263 1.5613346 1.6085878 1.6474266 1.6845267 1.7464514 1.7826227 1.8101135 1.8185374 1.8867951 1.9144711 1.9372364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.71429 0.85714 525 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853679 -3.3834131 -3.3816386 -3.3797051 -3.3763885 -3.3759702 -2.0033505 -2.0032952 -2.0031958 -2.0031762 -2.0030720 -2.0029475 -2.0023508 -2.0022876 -2.0021945 -2.0020803 -1.4549476 -0.4027016 -0.3890371 -0.3792543 -0.2334147 -0.1968746 0.2333284 0.2601951 0.2994556 0.3202208 0.3371171 0.3498297 0.3903193 0.4157720 0.4317016 0.4634868 0.4748122 0.4834777 0.5430847 0.5517400 0.5712569 0.6280671 0.7801191 0.8244680 0.9484231 0.9804942 1.0006569 1.0038586 1.0599104 1.0628804 1.0941221 1.0999686 1.1561552 1.1678290 1.1840171 1.2008166 1.2354627 1.2672366 1.2908270 1.3062780 1.3073844 1.3400589 1.4659855 1.5586229 1.5824050 1.6333145 1.6523369 1.7073440 1.7404827 1.7773685 1.7813061 1.7849591 1.8966102 1.9221236 1.9326592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.38095 0.90476 526 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834693 -3.3833873 -3.3816407 -3.3815599 -3.3763809 -3.3759877 -2.0033155 -2.0032980 -2.0032103 -2.0031678 -2.0030936 -2.0030278 -2.0022966 -2.0022638 -2.0021605 -2.0021148 -1.4565423 -0.4290234 -0.3778992 -0.3515364 -0.2332005 -0.2142699 0.2256317 0.2782106 0.3021684 0.3180588 0.3303012 0.3485781 0.3991126 0.4421471 0.4510646 0.4534966 0.4596323 0.4651786 0.5537260 0.6302112 0.6458249 0.6651674 0.7591323 0.8392537 0.9028418 0.9186246 0.9527055 0.9744860 1.0014499 1.0419350 1.0635839 1.0954643 1.0997773 1.1223195 1.1673394 1.2165869 1.2199518 1.2763456 1.2919381 1.2939478 1.3082923 1.3731449 1.4779404 1.5157770 1.5383678 1.6467662 1.6554485 1.6907797 1.7407971 1.7919766 1.8221972 1.8378141 1.9202377 1.9437073 1.9780579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.42857 0.90476 527 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835125 -3.3826222 -3.3824107 -3.3815231 -3.3763014 -3.3760641 -2.0033217 -2.0033088 -2.0032101 -2.0031720 -2.0030659 -2.0030295 -2.0022960 -2.0022801 -2.0021700 -2.0021134 -1.4560233 -0.4332526 -0.3751075 -0.3523630 -0.2248504 -0.2180070 0.2168741 0.2666265 0.3142430 0.3230065 0.3324938 0.3457293 0.4082973 0.4331503 0.4471660 0.4476323 0.4549865 0.4637594 0.5569448 0.6301729 0.6436433 0.6591631 0.7455516 0.8327240 0.9006967 0.9095040 0.9498809 0.9847263 1.0143765 1.0518281 1.0691054 1.0865700 1.1199425 1.1638849 1.1860654 1.2015721 1.2208094 1.2746375 1.2940579 1.3009533 1.3089846 1.4074414 1.4532515 1.5019056 1.5703945 1.6302353 1.6403294 1.6842247 1.7267125 1.7470913 1.8164843 1.8247539 1.9288082 1.9525851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.47619 0.90476 528 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835961 -3.3832364 -3.3818041 -3.3814468 -3.3762192 -3.3761431 -2.0033223 -2.0033105 -2.0031994 -2.0031822 -2.0030324 -2.0030197 -2.0022945 -2.0022814 -2.0021712 -2.0020943 -1.4555130 -0.4338545 -0.3734468 -0.3560534 -0.2275683 -0.2103003 0.2116392 0.2538146 0.3233250 0.3296061 0.3310865 0.3474687 0.4130632 0.4206979 0.4462010 0.4495253 0.4496829 0.4641461 0.5578084 0.6243171 0.6346277 0.6468007 0.7350567 0.8395828 0.8728764 0.9136378 0.9785310 0.9814504 1.0314760 1.0669148 1.0702661 1.1002716 1.1250964 1.1935261 1.1991382 1.2145125 1.2221292 1.2710640 1.2956486 1.3036965 1.3234767 1.4068895 1.4138386 1.5413532 1.5752477 1.6099706 1.6429008 1.6578106 1.6950305 1.7200729 1.8001677 1.8489704 1.9340484 1.9745251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.52381 0.90476 529 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840103 -3.3836737 -3.3813765 -3.3810407 -3.3762160 -3.3761439 -2.0033576 -2.0033123 -2.0032005 -2.0031700 -2.0030201 -2.0030081 -2.0022900 -2.0022786 -2.0021732 -2.0020904 -1.4550555 -0.4308699 -0.3731241 -0.3622308 -0.2297068 -0.2036447 0.2129472 0.2427685 0.3258798 0.3297336 0.3355703 0.3490980 0.4101981 0.4123146 0.4413476 0.4520544 0.4561124 0.4665607 0.5496736 0.6080114 0.6222533 0.6348340 0.7323441 0.8551039 0.8644263 0.9293966 0.9668029 1.0115584 1.0479255 1.0602931 1.0958667 1.1058588 1.1386650 1.1933163 1.2144575 1.2191608 1.2273708 1.2683811 1.2837977 1.3004450 1.3493538 1.3736349 1.4417410 1.5570531 1.5815603 1.5967996 1.6192197 1.6270973 1.7092477 1.7295321 1.7968697 1.8708580 1.9259847 1.9777391 1.9989405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.57143 0.90476 530 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846631 -3.3837391 -3.3813173 -3.3804023 -3.3762778 -3.3760801 -2.0033852 -2.0033113 -2.0031960 -2.0031686 -2.0030142 -2.0030003 -2.0023208 -2.0022868 -2.0021809 -2.0021005 -1.4546855 -0.4246788 -0.3738093 -0.3705143 -0.2300515 -0.1999043 0.2214554 0.2347608 0.3226142 0.3288411 0.3391046 0.3489155 0.4025508 0.4100233 0.4360234 0.4550982 0.4660124 0.4704279 0.5386168 0.5770191 0.6102121 0.6257225 0.7438795 0.8571478 0.8991104 0.9418461 0.9590496 1.0227439 1.0578626 1.0657556 1.1010648 1.1258892 1.1642148 1.1827896 1.2005421 1.2128233 1.2197231 1.2736429 1.2778621 1.3038718 1.3151254 1.4075725 1.4935007 1.5249251 1.5667951 1.5859452 1.6109762 1.6820275 1.7032322 1.7626625 1.8075195 1.8839569 1.9027159 1.9255677 1.9489212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1054.448 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.23810 0.61905 0.90476 531 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851336 -3.3837861 -3.3812740 -3.3799423 -3.3763223 -3.3760337 -2.0033507 -2.0033107 -2.0031796 -2.0031715 -2.0030328 -2.0029563 -2.0023265 -2.0023042 -2.0021891 -2.0020892 -1.4544271 -0.4160530 -0.3803414 -0.3748212 -0.2294874 -0.1983908 0.2298832 0.2351480 0.3179521 0.3221788 0.3430486 0.3479132 0.3975249 0.4087114 0.4312971 0.4585084 0.4727250 0.4748502 0.5334510 0.5506485 0.5904943 0.6189203 0.7675165 0.8597123 0.9333889 0.9557852 0.9638982 1.0155879 1.0687511 1.0730150 1.1006517 1.1268049 1.1547915 1.1848933 1.1954180 1.2019928 1.2165693 1.2830786 1.2877601 1.2896205 1.3117906 1.4024580 1.5012258 1.5429134 1.5750652 1.6030972 1.6279024 1.6751970 1.7436703 1.7743710 1.8339939 1.8508452 1.8649447 1.8915643 1.9401925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.66667 0.90476 532 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853803 -3.3838112 -3.3812514 -3.3797029 -3.3763456 -3.3760097 -2.0033630 -2.0033094 -2.0031826 -2.0031738 -2.0030355 -2.0029496 -2.0023587 -2.0022989 -2.0021896 -2.0020803 -1.4542946 -0.4067932 -0.3901242 -0.3755243 -0.2289417 -0.1980040 0.2277709 0.2476272 0.3085252 0.3207336 0.3432381 0.3488771 0.3950290 0.4085233 0.4277247 0.4609736 0.4751591 0.4783083 0.5331391 0.5376631 0.5740772 0.6152005 0.7915068 0.8486491 0.9497536 0.9749173 0.9879350 1.0180061 1.0493874 1.0753106 1.0832937 1.1210995 1.1512474 1.1838841 1.1868337 1.2020686 1.2291317 1.2692189 1.2926367 1.3082020 1.3242507 1.3700539 1.4870984 1.5735531 1.5838230 1.6227361 1.6542789 1.6954726 1.7552502 1.7782132 1.7869321 1.8067015 1.8899436 1.9049220 1.9342720 1.9980194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.284 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.33333 0.95238 533 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837988 -3.3837274 -3.3812956 -3.3812246 -3.3764546 -3.3759167 -2.0033312 -2.0032848 -2.0031974 -2.0031832 -2.0031204 -2.0030359 -2.0023337 -2.0022563 -2.0021832 -2.0021267 -1.4571217 -0.4220114 -0.3813987 -0.3523846 -0.2452332 -0.2069331 0.2343176 0.2847020 0.2951583 0.3153341 0.3256968 0.3544125 0.3895276 0.4450715 0.4615177 0.4615431 0.4622716 0.4680156 0.5546078 0.6162344 0.6539339 0.6725177 0.7672642 0.8499756 0.8827176 0.9384898 0.9633872 0.9636264 1.0066690 1.0208989 1.0728791 1.0743854 1.0941041 1.1123086 1.1392699 1.2087479 1.2418989 1.2767578 1.2877809 1.2889223 1.3127135 1.3312008 1.4504651 1.5329100 1.5625345 1.6639731 1.6717127 1.6941623 1.7365843 1.7638680 1.8378218 1.8688092 1.9148823 1.9526398 1.9696327 1.9858785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2171.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.38095 0.95238 534 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838447 -3.3829937 -3.3820343 -3.3811884 -3.3763781 -3.3759897 -2.0033210 -2.0033029 -2.0032051 -2.0031739 -2.0030891 -2.0030290 -2.0023168 -2.0022689 -2.0021749 -2.0021151 -1.4564418 -0.4285103 -0.3775331 -0.3530410 -0.2323323 -0.2143521 0.2242874 0.2779935 0.3009624 0.3194245 0.3293575 0.3509040 0.3986505 0.4384108 0.4539296 0.4550302 0.4583925 0.4643274 0.5535931 0.6258757 0.6411486 0.6655146 0.7609212 0.8434682 0.9035811 0.9218500 0.9441192 0.9770461 1.0146137 1.0316050 1.0625675 1.0662551 1.1217432 1.1435052 1.1685705 1.2155954 1.2201760 1.2782800 1.2919077 1.2954443 1.3113449 1.3738222 1.4749713 1.5139458 1.5265062 1.6463393 1.6705326 1.6896727 1.7522956 1.7782804 1.8280370 1.8347413 1.9239210 1.9506921 1.9711374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) : 0.6 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.42857 0.95238 535 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839294 -3.3828617 -3.3821761 -3.3811140 -3.3762961 -3.3760677 -2.0033234 -2.0033130 -2.0031951 -2.0031845 -2.0030490 -2.0030257 -2.0023195 -2.0022753 -2.0021706 -2.0021004 -1.4557320 -0.4316178 -0.3743285 -0.3565039 -0.2218480 -0.2186732 0.2146784 0.2617555 0.3142430 0.3266504 0.3308644 0.3506731 0.4056796 0.4267244 0.4493224 0.4516874 0.4544459 0.4621887 0.5549475 0.6224655 0.6302173 0.6542126 0.7512269 0.8402749 0.8871289 0.9242741 0.9628177 0.9790227 1.0248992 1.0445898 1.0503330 1.0902339 1.1418541 1.1873719 1.1931855 1.2055600 1.2194967 1.2777835 1.2945297 1.3037468 1.3210071 1.4084011 1.4354716 1.4952623 1.5542340 1.6445298 1.6467919 1.6780650 1.7423662 1.7542163 1.8147154 1.8182589 1.9399925 1.9586237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2245.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.47619 0.95238 536 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840124 -3.3836724 -3.3813767 -3.3810401 -3.3762158 -3.3761439 -2.0033247 -2.0033112 -2.0031895 -2.0031769 -2.0030213 -2.0030112 -2.0022869 -2.0022743 -2.0021614 -2.0020853 -1.4550569 -0.4311824 -0.3723258 -0.3622625 -0.2241039 -0.2104286 0.2101580 0.2467300 0.3237998 0.3296075 0.3344420 0.3521109 0.4077206 0.4158274 0.4426398 0.4529462 0.4538775 0.4632184 0.5499550 0.6077228 0.6242875 0.6359666 0.7451642 0.8509787 0.8658092 0.9382500 0.9592990 1.0119731 1.0394547 1.0444789 1.0773081 1.1194638 1.1293763 1.1956647 1.2109457 1.2206265 1.2244424 1.2767091 1.2926115 1.3035078 1.3477356 1.3852295 1.4261827 1.5428698 1.5679752 1.6203688 1.6513913 1.6597845 1.6852693 1.7333388 1.8081017 1.8467946 1.9356326 1.9740644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.52381 0.95238 537 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843957 -3.3840861 -3.3809758 -3.3806695 -3.3762117 -3.3761445 -2.0033817 -2.0033132 -2.0031927 -2.0031738 -2.0030106 -2.0030031 -2.0023147 -2.0022922 -2.0021577 -2.0020964 -1.4544732 -0.4273887 -0.3716020 -0.3699018 -0.2252536 -0.2043044 0.2128014 0.2347730 0.3267408 0.3296877 0.3382948 0.3534762 0.4058980 0.4077146 0.4353417 0.4536209 0.4611375 0.4662240 0.5386948 0.5814783 0.6151266 0.6205546 0.7511403 0.8613787 0.8788918 0.9422516 0.9552440 1.0432279 1.0485177 1.0594335 1.1092962 1.1130393 1.1475625 1.1913737 1.2098907 1.2157189 1.2231304 1.2796456 1.2818736 1.3068841 1.3323357 1.3964005 1.4750594 1.5650781 1.5981250 1.5990413 1.6165992 1.6391171 1.7081689 1.7172949 1.8098437 1.8727919 1.9064592 1.9621116 1.9889299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.57143 0.95238 538 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849644 -3.3841429 -3.3809245 -3.3801144 -3.3762646 -3.3760890 -2.0033816 -2.0033181 -2.0031758 -2.0031637 -2.0029964 -2.0029358 -2.0023173 -2.0023097 -2.0021745 -2.0020813 -1.4540253 -0.4207535 -0.3789935 -0.3717606 -0.2249231 -0.2011775 0.2220465 0.2265172 0.3236801 0.3270869 0.3419316 0.3537405 0.4022445 0.4041368 0.4294115 0.4551650 0.4691855 0.4700234 0.5286991 0.5526260 0.5972856 0.6106087 0.7722378 0.8686909 0.9163064 0.9413013 0.9566149 1.0361136 1.0622993 1.0790849 1.1165052 1.1264414 1.1610308 1.1841968 1.1968053 1.2094613 1.2110628 1.2863014 1.2909040 1.2967494 1.3173998 1.4252130 1.5192081 1.5524499 1.5868234 1.6001271 1.6135849 1.6782010 1.7079338 1.7510998 1.8171426 1.8722693 1.8815673 1.9048834 1.9563621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10620.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.61905 0.95238 539 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853273 -3.3841803 -3.3808923 -3.3797609 -3.3762989 -3.3760530 -2.0033568 -2.0033234 -2.0031724 -2.0031589 -2.0029976 -2.0029478 -2.0023227 -2.0022991 -2.0021694 -2.0020787 -1.4537444 -0.4122468 -0.3888144 -0.3721941 -0.2241502 -0.2000377 0.2218559 0.2339324 0.3178671 0.3219374 0.3457129 0.3532906 0.3996749 0.4029678 0.4248854 0.4581283 0.4722748 0.4747807 0.5251593 0.5304646 0.5793322 0.6046846 0.7983348 0.8702425 0.9421013 0.9584875 0.9670617 1.0201606 1.0636470 1.0831832 1.0957198 1.1399261 1.1513958 1.1921423 1.1930744 1.2042686 1.2155146 1.2728610 1.2931590 1.3105608 1.3381540 1.4063392 1.5118880 1.5734831 1.5904919 1.6019341 1.6572411 1.6709783 1.7545029 1.7710346 1.8142388 1.8401273 1.8695636 1.8813409 1.9488385 1.9925257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 907.840 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.33333 0.66667 0.95238 540 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854526 -3.3841931 -3.3808810 -3.3796404 -3.3763107 -3.3760412 -2.0033624 -2.0033254 -2.0031833 -2.0031595 -2.0029993 -2.0029467 -2.0023634 -2.0022888 -2.0021875 -2.0020774 -1.4536489 -0.4057836 -0.3956845 -0.3724013 -0.2237867 -0.1998061 0.2203735 0.2400420 0.3128820 0.3210306 0.3471059 0.3530719 0.3989024 0.4027052 0.4229754 0.4598429 0.4736789 0.4760358 0.5210822 0.5262711 0.5714001 0.6026837 0.8121986 0.8663163 0.9451405 0.9634113 1.0081690 1.0109617 1.0338119 1.0810465 1.0870541 1.1437500 1.1568229 1.1835677 1.1943558 1.2053404 1.2246442 1.2627447 1.2952538 1.3248970 1.3525469 1.3859514 1.4989916 1.5894768 1.5957637 1.5996119 1.6575769 1.7125366 1.7703550 1.7738351 1.7902185 1.8040580 1.8944893 1.9003679 1.9406088 1.9548899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2134.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.28571 1.00000 541 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3840993 -3.3840396 -3.3809787 -3.3809199 -3.3765224 -3.3758519 -2.0033272 -2.0032722 -2.0031930 -2.0031708 -2.0031573 -2.0030871 -2.0023539 -2.0023105 -2.0022045 -2.0021477 -1.4578085 -0.4130921 -0.3854926 -0.3533891 -0.2580843 -0.1993692 0.2389648 0.2777894 0.3059287 0.3133931 0.3229575 0.3599306 0.3806199 0.4482523 0.4628822 0.4698394 0.4716647 0.4730204 0.5617125 0.6009463 0.6661350 0.6808067 0.7616815 0.8569966 0.8662708 0.9491778 0.9546346 0.9714490 1.0093842 1.0207607 1.0505571 1.0858167 1.0913130 1.1042830 1.1225272 1.1980103 1.2568714 1.2741856 1.2749320 1.2837329 1.3038393 1.3193460 1.4039551 1.5543466 1.6025001 1.6627588 1.6749176 1.6783071 1.7166324 1.7726426 1.8130077 1.8615585 1.9214919 1.9229739 1.9683631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.33333 1.00000 542 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841454 -3.3833540 -3.3816679 -3.3808834 -3.3764510 -3.3759194 -2.0033200 -2.0032899 -2.0031894 -2.0031700 -2.0031202 -2.0030349 -2.0023219 -2.0022935 -2.0021698 -2.0021234 -1.4570201 -0.4215231 -0.3810287 -0.3539778 -0.2445333 -0.2066830 0.2325908 0.2873251 0.2911306 0.3168223 0.3249164 0.3566091 0.3893124 0.4430179 0.4610277 0.4617607 0.4633964 0.4674525 0.5557377 0.6112786 0.6506771 0.6722778 0.7686829 0.8544159 0.8872318 0.9341641 0.9414889 0.9757042 1.0167458 1.0213405 1.0475740 1.0690055 1.1196824 1.1286606 1.1446348 1.2076407 1.2417869 1.2779330 1.2875597 1.2895381 1.3159682 1.3324238 1.4486991 1.5231297 1.5476833 1.6607242 1.6810429 1.7082372 1.7495191 1.7518353 1.8399202 1.8769813 1.9075332 1.9348741 1.9795017 1.9860228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 705.637 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.38095 1.00000 543 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842299 -3.3825543 -3.3824778 -3.3808104 -3.3763704 -3.3759953 -2.0033128 -2.0033123 -2.0031851 -2.0031837 -2.0030718 -2.0030267 -2.0023194 -2.0022696 -2.0021688 -2.0021048 -1.4561484 -0.4269353 -0.3766746 -0.3573484 -0.2309386 -0.2131249 0.2207273 0.2715983 0.3026965 0.3232968 0.3289203 0.3551956 0.3973217 0.4326746 0.4544284 0.4554694 0.4611811 0.4621406 0.5553150 0.6109874 0.6359324 0.6617699 0.7650789 0.8473882 0.9008618 0.9297883 0.9357496 0.9737205 1.0142681 1.0264968 1.0466955 1.0911382 1.1492867 1.1658507 1.1821599 1.2140388 1.2207448 1.2811967 1.2919863 1.2998280 1.3217337 1.3756007 1.4611581 1.4938741 1.5052690 1.6509796 1.6836002 1.6859993 1.7691098 1.7798616 1.8339856 1.8398719 1.9218728 1.9667698 1.9670594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.42857 1.00000 544 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843161 -3.3833081 -3.3817369 -3.3807372 -3.3762880 -3.3760729 -2.0033251 -2.0033142 -2.0031797 -2.0031772 -2.0030386 -2.0030165 -2.0023075 -2.0022703 -2.0021655 -2.0020933 -1.4552742 -0.4289858 -0.3731548 -0.3628366 -0.2191759 -0.2176179 0.2113457 0.2526321 0.3161897 0.3315742 0.3317906 0.3547850 0.4022639 0.4212790 0.4454577 0.4532703 0.4565958 0.4631093 0.5525581 0.6015894 0.6268476 0.6435410 0.7589788 0.8455661 0.8786093 0.9407259 0.9440975 0.9948711 1.0260740 1.0288130 1.0697106 1.1223898 1.1563899 1.1892722 1.2090024 1.2168680 1.2184212 1.2820536 1.2939400 1.3085224 1.3417341 1.4093039 1.4111824 1.4879458 1.5366167 1.6440282 1.6557538 1.6813179 1.7411550 1.7673444 1.8261373 1.8278058 1.9532005 1.9533633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2418.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.47619 1.00000 545 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843965 -3.3840860 -3.3809758 -3.3806679 -3.3762113 -3.3761455 -2.0033591 -2.0033164 -2.0031832 -2.0031798 -2.0029930 -2.0029714 -2.0022998 -2.0022697 -2.0021558 -2.0020671 -1.4544745 -0.4276769 -0.3708963 -0.3699423 -0.2197614 -0.2105326 0.2081870 0.2365729 0.3254874 0.3312379 0.3384864 0.3563799 0.4026852 0.4119478 0.4363322 0.4527439 0.4573900 0.4656168 0.5426322 0.5838280 0.6190948 0.6212256 0.7600220 0.8620603 0.8681060 0.9339913 0.9441680 1.0419619 1.0463844 1.0470122 1.1010425 1.1334935 1.1472126 1.1959079 1.2111040 1.2183454 1.2268829 1.2847434 1.2869733 1.3103063 1.3526994 1.3831383 1.4488800 1.5465410 1.5564875 1.6139553 1.6666936 1.6680012 1.6838992 1.7332213 1.8235116 1.8548921 1.9222211 1.9779872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2105.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.52381 1.00000 546 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847394 -3.3844641 -3.3806102 -3.3803391 -3.3762064 -3.3761465 -2.0034106 -2.0033211 -2.0031738 -2.0031702 -2.0029760 -2.0029428 -2.0022991 -2.0022859 -2.0021518 -2.0020745 -1.4538152 -0.4233315 -0.3782696 -0.3698583 -0.2199523 -0.2053556 0.2122107 0.2244535 0.3278972 0.3291338 0.3424551 0.3589954 0.4007710 0.4060219 0.4287502 0.4512859 0.4651826 0.4679852 0.5300025 0.5575911 0.6038805 0.6055198 0.7766369 0.8712762 0.8939925 0.9303092 0.9404634 1.0593540 1.0694760 1.0791066 1.1208772 1.1250278 1.1624565 1.1869363 1.2035834 1.2119991 1.2152268 1.2862566 1.2930310 1.3116245 1.3210576 1.4236527 1.5040771 1.5643075 1.5945504 1.6159852 1.6160970 1.6563570 1.7041611 1.7177673 1.8200797 1.8762953 1.8832440 1.9508972 1.9893526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2216.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.57143 1.00000 547 MATRIX SIZE 677 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852111 -3.3845115 -3.3805686 -3.3798802 -3.3762496 -3.3760996 -2.0033635 -2.0033029 -2.0031621 -2.0031571 -2.0029665 -2.0029319 -2.0023271 -2.0022865 -2.0021528 -2.0020754 -1.4533473 -0.4165934 -0.3873838 -0.3696191 -0.2191580 -0.2029803 0.2165586 0.2213490 0.3241626 0.3247932 0.3463520 0.3606077 0.3989951 0.4035842 0.4230661 0.4532869 0.4692814 0.4724165 0.5207237 0.5312236 0.5854924 0.5968292 0.8021525 0.8791338 0.9309637 0.9374138 0.9413135 1.0386882 1.0807369 1.0975766 1.1080460 1.1451619 1.1591439 1.1920996 1.1961206 1.2065448 1.2104446 1.2783740 1.2927585 1.3143033 1.3449798 1.4347502 1.5308834 1.5665463 1.5845821 1.6033619 1.6483231 1.6718447 1.7210907 1.7540962 1.8166143 1.8536417 1.8790703 1.8992941 1.9676074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 816.954 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.33333 0.61905 1.00000 548 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854589 -3.3845379 -3.3805477 -3.3796413 -3.3762725 -3.3760761 -2.0033543 -2.0033372 -2.0031748 -2.0031588 -2.0029859 -2.0029417 -2.0023752 -2.0022863 -2.0021883 -2.0020738 -1.4531048 -0.4087875 -0.3962696 -0.3696647 -0.2184308 -0.2022317 0.2127263 0.2297593 0.3183225 0.3218341 0.3491463 0.3610207 0.3980979 0.4031571 0.4196576 0.4579032 0.4685685 0.4762705 0.5141941 0.5172271 0.5731348 0.5928222 0.8207702 0.8859849 0.9316576 0.9479605 0.9870763 1.0187876 1.0403004 1.0952771 1.1087321 1.1568115 1.1659502 1.1873259 1.2012460 1.2074702 1.2126736 1.2597813 1.2963556 1.3358567 1.3754188 1.4130367 1.5129980 1.5668305 1.5951686 1.6045408 1.6628315 1.6960307 1.7697893 1.7830879 1.7995202 1.8305274 1.8782710 1.8875763 1.9451767 1.9593104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38095 0.38095 0.38095 549 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855238 -3.3848514 -3.3802480 -3.3795865 -3.3762468 -3.3761016 -2.0033977 -2.0033777 -2.0031926 -2.0031833 -2.0029736 -2.0029482 -2.0023945 -2.0023506 -2.0021881 -2.0021022 -1.4525679 -0.4078135 -0.4008204 -0.3666418 -0.2162193 -0.2002622 0.1990926 0.2049694 0.3222115 0.3401783 0.3457196 0.3801582 0.3928919 0.4102569 0.4165559 0.4380363 0.4615969 0.4772350 0.5211563 0.5415313 0.5666689 0.5943041 0.8332963 0.8384692 0.8803573 0.9144998 0.9669592 0.9844172 1.1052733 1.1592925 1.1595362 1.1783973 1.1997210 1.2053670 1.2064573 1.2165500 1.2352156 1.2690588 1.3250258 1.3635481 1.3743056 1.3865020 1.4230680 1.4893183 1.5133732 1.6244967 1.6907140 1.7676391 1.7968078 1.8130294 1.8143650 1.8677763 1.9066551 1.9158322 1.9593513 1.9771038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.42857 0.38095 550 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855751 -3.3853246 -3.3797914 -3.3795466 -3.3761985 -3.3761447 -2.0033933 -2.0033904 -2.0031762 -2.0031716 -2.0029417 -2.0029182 -2.0023957 -2.0023707 -2.0021810 -2.0020778 -1.4517908 -0.4075631 -0.4046487 -0.3643096 -0.2131365 -0.1985631 0.1927770 0.1962325 0.3212432 0.3384576 0.3485704 0.3927846 0.3968410 0.4043510 0.4145579 0.4358449 0.4666799 0.4784038 0.5042232 0.5095944 0.5659667 0.5789930 0.8304572 0.8494974 0.8815678 0.9432656 0.9899833 1.0080791 1.0933226 1.1638337 1.1758380 1.1843434 1.1845580 1.2037977 1.2123911 1.2154873 1.2219213 1.2435204 1.3575178 1.3668756 1.3715016 1.4318093 1.4811819 1.5011208 1.5777255 1.6274437 1.6747205 1.7221266 1.7735060 1.7907485 1.8293546 1.8670541 1.8789729 1.8913922 1.9560451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2187.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 703.867 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.340 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.47619 0.47619 0.38095 551 MATRIX SIZE 674 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856009 -3.3855729 -3.3795528 -3.3795238 -3.3761739 -3.3761663 -2.0033975 -2.0033811 -2.0031660 -2.0031659 -2.0028797 -2.0028728 -2.0024118 -2.0023531 -2.0021684 -2.0020479 -1.4513856 -0.4071481 -0.4066303 -0.3632554 -0.2130316 -0.1962098 0.1865790 0.1952022 0.3203888 0.3363661 0.3498595 0.3939590 0.4013706 0.4043463 0.4135359 0.4470458 0.4754930 0.4790493 0.4809624 0.4894512 0.5656231 0.5701028 0.8279591 0.8723387 0.8809596 0.9235026 1.0280610 1.0464757 1.0864268 1.1338791 1.1788843 1.1824762 1.1884513 1.1951955 1.2151530 1.2173907 1.2180940 1.2263972 1.3633678 1.3689917 1.3991635 1.4291229 1.5436943 1.5441878 1.6236072 1.6320635 1.6539544 1.6571850 1.7592941 1.7818804 1.7948002 1.8254411 1.8801934 1.9450163 1.9824496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2257.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 765.218 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.301 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.38095 552 MATRIX SIZE 697 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849965 -3.3849965 -3.3799917 -3.3799917 -3.3767347 -3.3756562 -2.0032401 -2.0032401 -2.0031902 -2.0031534 -2.0031534 -2.0031201 -2.0022953 -2.0022253 -2.0021820 -2.0021309 -1.4607915 -0.4088535 -0.3577311 -0.3577311 -0.2992214 -0.1873657 0.2081122 0.2916119 0.3086149 0.3086149 0.3516592 0.3808597 0.3808597 0.4547291 0.4603805 0.4968880 0.5216185 0.5216185 0.5407250 0.6283131 0.6497499 0.7186360 0.7186360 0.8009497 0.8791657 0.8828291 0.9495720 0.9661270 0.9661270 0.9776936 1.0780815 1.1073251 1.1073251 1.1677165 1.1855223 1.1855223 1.1884174 1.2281939 1.2555657 1.2555657 1.3160576 1.4101406 1.4467995 1.4467995 1.5586847 1.5857674 1.5898853 1.6038246 1.6038246 1.6836885 1.7923680 1.9010530 1.9010530 1.9647250 1.9815598 1.9815598 1.9830981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42857 0.38095 0.42857 553 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855203 -3.3851113 -3.3799973 -3.3795939 -3.3762173 -3.3761294 -2.0034011 -2.0033724 -2.0031819 -2.0031733 -2.0029538 -2.0029311 -2.0023989 -2.0023383 -2.0021893 -2.0020891 -1.4521778 -0.4094375 -0.4010651 -0.3654293 -0.2134241 -0.2008078 0.1976389 0.2005157 0.3219357 0.3394488 0.3459231 0.3866257 0.3933362 0.4071673 0.4154193 0.4382966 0.4636998 0.4775560 0.5100027 0.5242190 0.5687951 0.5860812 0.8367024 0.8385342 0.8865377 0.9338715 0.9843389 0.9893381 1.0973400 1.1541488 1.1696674 1.1773984 1.1906512 1.1976965 1.2109411 1.2139498 1.2356670 1.2565476 1.3319470 1.3563555 1.3856328 1.4136829 1.4565500 1.4934264 1.5506654 1.6353130 1.6795684 1.7475858 1.7690681 1.8054061 1.8233307 1.8657586 1.8812400 1.9081341 1.9609481 1.9845187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2114.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.42857 0.42857 554 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855597 -3.3854754 -3.3796464 -3.3795637 -3.3761804 -3.3761622 -2.0034005 -2.0033963 -2.0031750 -2.0031662 -2.0029092 -2.0028999 -2.0024188 -2.0023740 -2.0021868 -2.0020703 -1.4515878 -0.4084447 -0.4045696 -0.3637760 -0.2125537 -0.1979985 0.1911336 0.1949674 0.3208035 0.3393177 0.3469497 0.3933475 0.3993676 0.4036048 0.4140497 0.4410653 0.4706021 0.4776568 0.4926112 0.4996188 0.5677880 0.5731989 0.8347014 0.8522312 0.8910025 0.9286638 1.0080691 1.0246151 1.0983491 1.1455038 1.1720958 1.1813223 1.1892629 1.1981054 1.2083841 1.2157748 1.2245648 1.2351630 1.3566047 1.3719535 1.3904372 1.4246994 1.5089186 1.5186174 1.6135727 1.6350033 1.6628985 1.6850812 1.7644286 1.7894936 1.8082832 1.8493973 1.8750432 1.9168326 1.9570935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2206.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 710.151 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.47619 0.42857 555 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856011 -3.3855729 -3.3795531 -3.3795237 -3.3761739 -3.3761681 -2.0034000 -2.0033808 -2.0031671 -2.0031665 -2.0028798 -2.0028732 -2.0024134 -2.0023558 -2.0021848 -2.0020568 -1.4513856 -0.4069812 -0.4067898 -0.3632679 -0.2128740 -0.1964125 0.1881492 0.1939139 0.3204602 0.3387346 0.3472812 0.3939181 0.4007102 0.4045837 0.4135567 0.4498863 0.4721851 0.4790478 0.4834856 0.4864707 0.5675436 0.5684290 0.8334116 0.8675363 0.8929570 0.9081186 1.0365814 1.0425103 1.0917101 1.1317665 1.1771353 1.1819528 1.1877614 1.1953554 1.2067256 1.2172301 1.2190170 1.2287859 1.3588576 1.3878375 1.4021252 1.4105227 1.5411975 1.5478009 1.6275157 1.6401217 1.6494143 1.6580043 1.7683134 1.7691700 1.8000243 1.8236023 1.8712336 1.9498390 1.9862794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2152.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.95238 0.42857 556 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849701 -3.3849680 -3.3800220 -3.3800194 -3.3767284 -3.3756617 -2.0032505 -2.0032482 -2.0032356 -2.0031494 -2.0031467 -2.0031195 -2.0022787 -2.0022565 -2.0022085 -2.0021677 -1.4606822 -0.4095957 -0.3605157 -0.3575733 -0.2933638 -0.1902581 0.2123600 0.2893621 0.3080959 0.3081289 0.3525324 0.3785333 0.3807002 0.4542361 0.4626634 0.4960820 0.5182912 0.5189197 0.5454564 0.6291343 0.6386241 0.7153034 0.7157576 0.8069893 0.8772919 0.8907590 0.9562774 0.9563779 0.9773011 0.9871162 1.0702695 1.1010114 1.1018719 1.1655671 1.1758746 1.1878029 1.1936584 1.2339751 1.2589806 1.2601380 1.3235195 1.3996891 1.4430867 1.4496326 1.5568232 1.6000757 1.6051718 1.6102734 1.6162213 1.6972349 1.7802326 1.8677669 1.8809807 1.9439980 1.9609549 1.9657515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 903.864 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.47619 0.38095 0.47619 557 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854490 -3.3853116 -3.3798017 -3.3796668 -3.3761873 -3.3761581 -2.0033883 -2.0033770 -2.0031789 -2.0031649 -2.0029272 -2.0029209 -2.0023752 -2.0023724 -2.0021934 -2.0020780 -1.4519733 -0.4111884 -0.4002386 -0.3647842 -0.2115806 -0.2015380 0.1962908 0.1989989 0.3216795 0.3383601 0.3464420 0.3901995 0.3937661 0.4050070 0.4151675 0.4400994 0.4676718 0.4761860 0.5004594 0.5154075 0.5726891 0.5794406 0.8368001 0.8393277 0.8942066 0.9404366 0.9878512 1.0016233 1.1055055 1.1463635 1.1551099 1.1694065 1.1913867 1.1959587 1.2137275 1.2148406 1.2399978 1.2491921 1.3366976 1.3499464 1.3890542 1.4294430 1.4838927 1.4980419 1.5944872 1.6317938 1.6758735 1.7066499 1.7492028 1.7992828 1.8189132 1.8611278 1.8861634 1.9155438 1.9496328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2096.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52381 0.42857 0.47619 558 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855597 -3.3854754 -3.3796457 -3.3795636 -3.3761803 -3.3761626 -2.0033966 -2.0033829 -2.0031668 -2.0031632 -2.0029067 -2.0028983 -2.0024035 -2.0023719 -2.0021904 -2.0020711 -1.4515877 -0.4084167 -0.4045859 -0.3637950 -0.2123231 -0.1982881 0.1919992 0.1947487 0.3208177 0.3408131 0.3450042 0.3932822 0.3980062 0.4045053 0.4139779 0.4432433 0.4699222 0.4775145 0.4911139 0.4988463 0.5690983 0.5720402 0.8357232 0.8531671 0.9013115 0.9169751 1.0119284 1.0241154 1.1007723 1.1434747 1.1683899 1.1810511 1.1887338 1.1972037 1.2061015 1.2157879 1.2243899 1.2367194 1.3504095 1.3777678 1.4077483 1.4099607 1.5079791 1.5199274 1.6132721 1.6459100 1.6599684 1.6842937 1.7654428 1.7903382 1.8024935 1.8435836 1.8763743 1.9197585 1.9573476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 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) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 707.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90476 0.47619 559 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848911 -3.3848829 -3.3801096 -3.3801010 -3.3767087 -3.3756784 -2.0032536 -2.0032317 -2.0032058 -2.0031509 -2.0031370 -2.0030818 -2.0022776 -2.0022437 -2.0021934 -2.0021710 -1.4603669 -0.4089898 -0.3676338 -0.3571164 -0.2843197 -0.1934447 0.2192642 0.2849179 0.3078863 0.3088112 0.3550777 0.3705750 0.3789649 0.4537426 0.4661909 0.4937251 0.5104898 0.5106872 0.5552797 0.6178619 0.6403655 0.7111700 0.7114896 0.8198709 0.8637532 0.9104187 0.9401846 0.9570372 0.9943142 0.9997774 1.0703868 1.0992713 1.1031490 1.1638103 1.1663967 1.1902513 1.1969552 1.2398260 1.2639177 1.2665047 1.3314261 1.3916288 1.4237543 1.4428296 1.5534006 1.6100927 1.6296312 1.6354454 1.6450421 1.7138476 1.7716412 1.8371406 1.8624666 1.9279383 1.9400699 1.9552050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.95238 0.47619 560 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850095 -3.3848727 -3.3801155 -3.3799806 -3.3767210 -3.3756671 -2.0032460 -2.0032335 -2.0032116 -2.0031393 -2.0031293 -2.0030976 -2.0022735 -2.0022588 -2.0021944 -2.0021601 -1.4605731 -0.4102912 -0.3615228 -0.3589267 -0.2877071 -0.1931982 0.2166021 0.2867481 0.3075595 0.3081512 0.3533526 0.3755798 0.3810980 0.4539093 0.4650841 0.4953285 0.5137663 0.5190779 0.5482414 0.6259134 0.6323749 0.7111549 0.7145709 0.8110211 0.8780406 0.8977950 0.9560360 0.9643630 0.9653720 1.0054655 1.0639198 1.0889931 1.1053461 1.1652586 1.1790071 1.1848356 1.1943407 1.2391437 1.2611818 1.2657069 1.3305960 1.3909603 1.4308551 1.4690246 1.5561007 1.5914735 1.6089254 1.6259664 1.6392817 1.7123784 1.7743549 1.8384789 1.8661735 1.9263459 1.9354955 1.9596148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.57143 0.42857 0.52381 561 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855750 -3.3853250 -3.3797910 -3.3795464 -3.3761988 -3.3761459 -2.0033921 -2.0033741 -2.0031832 -2.0031657 -2.0029385 -2.0029171 -2.0023962 -2.0023733 -2.0021942 -2.0020883 -1.4517906 -0.4074540 -0.4047238 -0.3643668 -0.2125544 -0.1992977 0.1946283 0.1962343 0.3211328 0.3423622 0.3434326 0.3922378 0.3947717 0.4058637 0.4142107 0.4399941 0.4657685 0.4784105 0.5003046 0.5074970 0.5674333 0.5779774 0.8359077 0.8484124 0.8928277 0.9320032 0.9963181 1.0075358 1.0964573 1.1593989 1.1695695 1.1838577 1.1841597 1.2014501 1.2041280 1.2141540 1.2245441 1.2439106 1.3424338 1.3843942 1.3864671 1.4201844 1.4812911 1.5021079 1.5804602 1.6463527 1.6712309 1.7208242 1.7741923 1.7902820 1.8164944 1.8573071 1.8838385 1.8898679 1.9625660 1.9882053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2125.427 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.85714 0.52381 562 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847618 -3.3847432 -3.3802544 -3.3802355 -3.3766785 -3.3757068 -2.0032937 -2.0032290 -2.0032106 -2.0031823 -2.0031394 -2.0030843 -2.0023047 -2.0022849 -2.0022128 -2.0021761 -1.4598725 -0.4070489 -0.3772305 -0.3563992 -0.2741202 -0.1964100 0.2277293 0.2782422 0.3081926 0.3111634 0.3581342 0.3591237 0.3756333 0.4524076 0.4701505 0.4898172 0.5006054 0.5019575 0.5667371 0.6030312 0.6462804 0.7060380 0.7114479 0.8282766 0.8536524 0.9198074 0.9242206 0.9620951 0.9869926 1.0294172 1.0809896 1.1093186 1.1152904 1.1542623 1.1717504 1.1891500 1.1954177 1.2453688 1.2683545 1.2686533 1.3373505 1.3870867 1.4012196 1.4343639 1.5481028 1.6048155 1.6504052 1.6555990 1.6834154 1.7045371 1.7899296 1.8392118 1.8580139 1.9169398 1.9287780 1.9515770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 688.620 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.90476 0.52381 563 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849950 -3.3847251 -3.3802655 -3.3799995 -3.3767029 -3.3756835 -2.0032675 -2.0032364 -2.0032129 -2.0031508 -2.0031300 -2.0030973 -2.0022991 -2.0022753 -2.0021990 -2.0021747 -1.4602584 -0.4095827 -0.3677195 -0.3589932 -0.2792398 -0.1961786 0.2232694 0.2820496 0.3078383 0.3089744 0.3557573 0.3675170 0.3794150 0.4537242 0.4684156 0.4930246 0.5060420 0.5125238 0.5556444 0.6128636 0.6368477 0.7074003 0.7113768 0.8199375 0.8691678 0.9172126 0.9397974 0.9544274 0.9832639 1.0188213 1.0654211 1.0920448 1.1112366 1.1664700 1.1713250 1.1873413 1.1947952 1.2430672 1.2628325 1.2712693 1.3365843 1.3838008 1.4144494 1.4695170 1.5513167 1.6029214 1.6092203 1.6429012 1.6718430 1.7284978 1.7768591 1.8166370 1.8541133 1.9085800 1.9145164 1.9586322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80952 0.57143 564 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845831 -3.3845521 -3.3804494 -3.3804192 -3.3766367 -3.3757451 -2.0032953 -2.0032283 -2.0032089 -2.0031734 -2.0031289 -2.0030610 -2.0023062 -2.0022622 -2.0022116 -2.0021638 -1.4592417 -0.4040369 -0.3877901 -0.3554821 -0.2642575 -0.1986339 0.2362226 0.2699549 0.3091788 0.3148280 0.3437043 0.3644599 0.3709641 0.4498173 0.4719915 0.4844792 0.4927620 0.4938143 0.5786008 0.5911254 0.6488508 0.7013840 0.7168017 0.8209257 0.8614804 0.8979190 0.9101433 0.9674809 0.9974264 1.0579361 1.0947937 1.1298001 1.1360227 1.1559747 1.1798636 1.1850004 1.1923124 1.2515408 1.2656492 1.2734546 1.3361592 1.3816624 1.3908475 1.4282847 1.5396958 1.5815713 1.6363665 1.6663018 1.7017686 1.7287860 1.8240939 1.8612576 1.8796690 1.9155202 1.9403977 1.9564223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2267.123 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.85714 0.57143 565 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849267 -3.3845300 -3.3804662 -3.3800745 -3.3766727 -3.3757126 -2.0032977 -2.0032406 -2.0032036 -2.0031879 -2.0031346 -2.0030860 -2.0023097 -2.0022731 -2.0022235 -2.0021718 -1.4597649 -0.4074869 -0.3770036 -0.3582759 -0.2698179 -0.1986652 0.2312632 0.2755415 0.3082698 0.3116127 0.3552166 0.3597779 0.3758625 0.4525992 0.4716091 0.4892303 0.4975539 0.5036487 0.5655177 0.5995866 0.6419822 0.7036966 0.7109638 0.8251783 0.8613943 0.9143146 0.9311325 0.9579798 0.9944328 1.0266535 1.0810647 1.1126326 1.1234962 1.1595112 1.1744379 1.1837137 1.1970590 1.2467426 1.2630241 1.2748119 1.3384467 1.3806217 1.4042771 1.4533150 1.5413873 1.5996101 1.6201510 1.6635212 1.6942721 1.7243329 1.7957506 1.8255174 1.8654731 1.8942702 1.9103471 1.9610220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.380 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.90476 0.57143 566 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850487 -3.3845165 -3.3804763 -3.3799505 -3.3766851 -3.3757012 -2.0032747 -2.0032440 -2.0031952 -2.0031575 -2.0031374 -2.0030873 -2.0022865 -2.0022652 -2.0022006 -2.0021687 -1.4599452 -0.4087495 -0.3699001 -0.3623907 -0.2719039 -0.1986639 0.2294964 0.2775640 0.3089489 0.3094122 0.3578992 0.3595030 0.3781060 0.4540890 0.4705631 0.4909253 0.4994101 0.5090565 0.5578288 0.6064810 0.6341950 0.7046473 0.7103427 0.8195317 0.8745482 0.9235458 0.9366494 0.9617017 0.9744497 1.0335727 1.0577244 1.1064588 1.1227640 1.1711761 1.1736251 1.1834021 1.1900828 1.2458892 1.2608502 1.2772014 1.3364528 1.3780901 1.4018673 1.4986152 1.5376340 1.5924984 1.6106307 1.6359668 1.7060997 1.7492634 1.7729744 1.8246049 1.8467307 1.8795004 1.9069322 1.9714179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2143.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76190 0.61905 567 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843610 -3.3843163 -3.3806938 -3.3806498 -3.3765848 -3.3757954 -2.0033275 -2.0032348 -2.0032274 -2.0031820 -2.0031423 -2.0030697 -2.0023235 -2.0022870 -2.0022420 -2.0021717 -1.4585292 -0.4027301 -0.3957538 -0.3544448 -0.2558782 -0.1996340 0.2428120 0.2602549 0.3109357 0.3192438 0.3312517 0.3645906 0.3715762 0.4462364 0.4695616 0.4778498 0.4831980 0.4914099 0.5852450 0.5898223 0.6464268 0.6981117 0.7223566 0.8157006 0.8678034 0.8798329 0.8986352 0.9434495 1.0385190 1.0665743 1.1252339 1.1477237 1.1520822 1.1665398 1.1769350 1.1891783 1.2051879 1.2533117 1.2579978 1.2785436 1.3259085 1.3667121 1.4031923 1.4259800 1.5261503 1.5342594 1.6174312 1.6651961 1.7139857 1.7793514 1.8436477 1.8770497 1.9216970 1.9331157 1.9713667 1.9787011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11190.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2098.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 688.620 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.80952 0.61905 568 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848037 -3.3842888 -3.3807123 -3.3802034 -3.3766312 -3.3757506 -2.0033013 -2.0032425 -2.0032084 -2.0031780 -2.0031316 -2.0030675 -2.0023137 -2.0022757 -2.0022231 -2.0021650 -1.4591353 -0.4042393 -0.3874774 -0.3572903 -0.2609198 -0.2001477 0.2389991 0.2678352 0.3092591 0.3154971 0.3412025 0.3649791 0.3708786 0.4498974 0.4718417 0.4840233 0.4903470 0.4966891 0.5758090 0.5895250 0.6441050 0.6987208 0.7164460 0.8230849 0.8589025 0.8929208 0.9174386 0.9692491 1.0046886 1.0508640 1.1004311 1.1382740 1.1432469 1.1579837 1.1758301 1.1830448 1.1992141 1.2512922 1.2595180 1.2774520 1.3317933 1.3854791 1.4007031 1.4339077 1.5243002 1.5767413 1.6224726 1.6791417 1.6895374 1.7482279 1.8191218 1.8538106 1.8785932 1.9127313 1.9301284 1.9685361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2125.427 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1030.510 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.09524 0.85714 0.61905 569 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850470 -3.3842635 -3.3807338 -3.3799603 -3.3766561 -3.3757281 -2.0032900 -2.0032473 -2.0031998 -2.0031880 -2.0031453 -2.0030879 -2.0022853 -2.0022754 -2.0022173 -2.0021638 -1.4594543 -0.4065164 -0.3771396 -0.3630525 -0.2638771 -0.2003931 0.2368343 0.2719663 0.3093080 0.3121969 0.3479162 0.3614784 0.3746750 0.4534522 0.4712396 0.4874226 0.4921833 0.5029405 0.5633449 0.5976000 0.6331533 0.7007558 0.7131759 0.8160913 0.8742637 0.9080806 0.9474997 0.9654543 0.9946262 1.0268650 1.0705103 1.1311588 1.1391335 1.1628747 1.1758100 1.1815018 1.1937805 1.2485946 1.2573628 1.2807576 1.3287259 1.3811940 1.3955700 1.4919683 1.5226112 1.6003496 1.6086277 1.6427616 1.7246779 1.7490957 1.7780784 1.8383681 1.8611053 1.8785602 1.9120941 1.9833417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10997.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.71429 0.66667 570 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840963 -3.3840383 -3.3809767 -3.3809199 -3.3765236 -3.3758516 -2.0033127 -2.0032348 -2.0032211 -2.0031406 -2.0031359 -2.0030380 -2.0023139 -2.0022647 -2.0022283 -2.0021430 -1.4577978 -0.4109796 -0.3928043 -0.3533773 -0.2497205 -0.1992314 0.2460338 0.2487913 0.3135240 0.3233983 0.3254968 0.3580104 0.3792707 0.4425279 0.4649331 0.4702942 0.4732912 0.4892644 0.5872363 0.5993470 0.6399635 0.6967858 0.7200376 0.8183553 0.8560214 0.8893057 0.8925663 0.9209336 1.0501658 1.0895182 1.1508597 1.1601641 1.1609582 1.1720527 1.1794719 1.1980177 1.2385186 1.2475572 1.2606725 1.2841989 1.3131482 1.3574671 1.4126712 1.4376853 1.4760094 1.5100265 1.6029900 1.6634632 1.7288273 1.8335533 1.8534803 1.8773337 1.9632713 1.9638495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.380 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.76190 0.66667 571 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846299 -3.3840085 -3.3809993 -3.3803843 -3.3765796 -3.3757993 -2.0033138 -2.0032453 -2.0032161 -2.0031688 -2.0031327 -2.0030595 -2.0023237 -2.0022657 -2.0022311 -2.0021629 -1.4584242 -0.4022030 -0.3959346 -0.3561650 -0.2536431 -0.2002387 0.2444771 0.2590079 0.3109722 0.3200460 0.3293085 0.3645781 0.3716954 0.4458517 0.4681753 0.4775554 0.4826599 0.4938632 0.5814948 0.5892894 0.6424271 0.6935744 0.7219781 0.8236314 0.8516819 0.8773594 0.9131396 0.9472069 1.0438099 1.0684609 1.1239447 1.1452073 1.1612396 1.1714132 1.1831990 1.1887075 1.2086550 1.2497494 1.2549058 1.2806693 1.3201474 1.3884673 1.4019614 1.4249273 1.4964579 1.5453553 1.6125558 1.6691277 1.7061700 1.7891397 1.8332236 1.8867585 1.8949977 1.9397006 1.9654944 1.9990770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2286.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 714.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.80952 0.66667 572 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849876 -3.3839717 -3.3810313 -3.3800270 -3.3766160 -3.3757647 -2.0033186 -2.0032491 -2.0032116 -2.0031837 -2.0031496 -2.0030972 -2.0023282 -2.0022878 -2.0022380 -2.0021725 -1.4588279 -0.4031064 -0.3869232 -0.3622272 -0.2564896 -0.2009432 0.2434765 0.2659277 0.3099835 0.3161506 0.3347533 0.3664052 0.3696649 0.4504419 0.4685875 0.4825921 0.4861035 0.4985751 0.5701332 0.5896872 0.6319351 0.6939362 0.7211093 0.8121125 0.8633017 0.9007540 0.9359565 0.9818036 1.0198741 1.0308476 1.0951967 1.1412628 1.1580835 1.1659582 1.1697645 1.1893556 1.2005894 1.2510436 1.2522334 1.2823452 1.3173618 1.3885732 1.3951095 1.4644647 1.5099822 1.5833019 1.6189096 1.6659762 1.7052224 1.7681118 1.7957024 1.8332162 1.8842603 1.9196960 1.9415341 1.9851880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2306.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 732.166 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.364 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.85714 0.66667 573 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851122 -3.3839591 -3.3810420 -3.3799047 -3.3766291 -3.3757534 -2.0033199 -2.0032505 -2.0031986 -2.0031931 -2.0031809 -2.0030856 -2.0023068 -2.0022754 -2.0022345 -2.0021694 -1.4589673 -0.4041785 -0.3795937 -0.3677447 -0.2575452 -0.2011796 0.2431968 0.2682964 0.3103529 0.3138613 0.3373822 0.3644346 0.3715955 0.4536458 0.4675142 0.4843972 0.4860771 0.5009804 0.5640886 0.5946338 0.6223634 0.6967798 0.7198193 0.8031681 0.8740168 0.9175979 0.9647472 0.9804824 0.9896611 1.0432361 1.0570659 1.1494641 1.1559192 1.1560524 1.1835805 1.1843793 1.1909287 1.2509306 1.2510220 1.2841683 1.3156212 1.3823143 1.3935438 1.4836607 1.5347607 1.6103151 1.6112104 1.6271726 1.7457071 1.7509585 1.7685250 1.8236241 1.8876976 1.8890553 1.9268091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 712.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66667 0.71429 574 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837976 -3.3837274 -3.3812959 -3.3812239 -3.3764548 -3.3759169 -2.0033325 -2.0032410 -2.0032341 -2.0031376 -2.0031226 -2.0030489 -2.0023116 -2.0022557 -2.0022186 -2.0021217 -1.4571126 -0.4200148 -0.3875293 -0.3523750 -0.2457031 -0.1980175 0.2359281 0.2467290 0.3169069 0.3249733 0.3290014 0.3509760 0.3880364 0.4394823 0.4599234 0.4622804 0.4630272 0.4849949 0.5959336 0.6065070 0.6305267 0.6968535 0.7116413 0.8139647 0.8660173 0.8801450 0.9056865 0.9118139 1.0400528 1.1218108 1.1425470 1.1500539 1.1673953 1.1893171 1.2073260 1.2099482 1.2293143 1.2452209 1.2888233 1.2958124 1.3158764 1.3513079 1.4115513 1.4206507 1.4679830 1.4978307 1.5904873 1.6644571 1.7396882 1.8437775 1.8798021 1.8864432 1.9664225 1.9848277 1.9949670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.71429 0.71429 575 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844080 -3.3836945 -3.3813199 -3.3806124 -3.3765193 -3.3758553 -2.0033217 -2.0032390 -2.0032274 -2.0031417 -2.0031303 -2.0030467 -2.0023188 -2.0022661 -2.0022260 -2.0021444 -1.4576943 -0.4103024 -0.3929611 -0.3550065 -0.2485079 -0.1990168 0.2464678 0.2483458 0.3134740 0.3227389 0.3258732 0.3577705 0.3793288 0.4414810 0.4630061 0.4701658 0.4741681 0.4910719 0.5836887 0.5981918 0.6379182 0.6892409 0.7196942 0.8283643 0.8489585 0.8697114 0.9164133 0.9249821 1.0584313 1.0941377 1.1363295 1.1578649 1.1612550 1.1822409 1.1944278 1.2006059 1.2386146 1.2448152 1.2545388 1.2844438 1.3094411 1.3817940 1.4021236 1.4396075 1.4578031 1.5172128 1.5992951 1.6645486 1.7220520 1.8321037 1.8462421 1.8952887 1.9280957 1.9638012 1.9984285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11190.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2098.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.76190 0.71429 576 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848733 -3.3836468 -3.3813620 -3.3801482 -3.3765661 -3.3758113 -2.0033230 -2.0032421 -2.0032150 -2.0031598 -2.0031517 -2.0030522 -2.0023157 -2.0022757 -2.0022424 -2.0021601 -1.4581205 -0.4007200 -0.3952799 -0.3609844 -0.2506308 -0.2001453 0.2469915 0.2594957 0.3112252 0.3199627 0.3248366 0.3635375 0.3725992 0.4450717 0.4638695 0.4766111 0.4805780 0.4959909 0.5738287 0.5887560 0.6301490 0.6857023 0.7261357 0.8145813 0.8536094 0.8897523 0.9382628 0.9622474 1.0514136 1.0622704 1.1186567 1.1319107 1.1590603 1.1773186 1.1941214 1.1966770 1.2110494 1.2439450 1.2537124 1.2831578 1.3071465 1.3824043 1.4090997 1.4482540 1.4888073 1.5597736 1.6187282 1.6821761 1.6924789 1.7937666 1.8129585 1.8496750 1.9120753 1.9515802 1.9664141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2306.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 720.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.80952 0.71429 577 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851185 -3.3836222 -3.3813848 -3.3799062 -3.3765911 -3.3757879 -2.0033291 -2.0032464 -2.0032211 -2.0031861 -2.0031734 -2.0030815 -2.0023111 -2.0022827 -2.0022344 -2.0021603 -1.4583459 -0.4006987 -0.3866876 -0.3688989 -0.2518505 -0.2007996 0.2477834 0.2658273 0.3105306 0.3171232 0.3257327 0.3664758 0.3692354 0.4507195 0.4614689 0.4802023 0.4811043 0.4994307 0.5671663 0.5893152 0.6143392 0.6892988 0.7306069 0.7904640 0.8711953 0.9279016 0.9573228 0.9991113 1.0121872 1.0408321 1.0785537 1.1314986 1.1687094 1.1762412 1.1816137 1.1939017 1.1982581 1.2445083 1.2543347 1.2858774 1.3039247 1.3698575 1.4046977 1.4685875 1.5409756 1.5958510 1.6205444 1.6490336 1.7256917 1.7688177 1.7760835 1.8061965 1.9097417 1.9291059 1.9564687 1.9969778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.61905 0.76190 578 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834679 -3.3833873 -3.3816406 -3.3815576 -3.3763793 -3.3759868 -2.0033231 -2.0032492 -2.0032124 -2.0031341 -2.0030934 -2.0030300 -2.0022840 -2.0022634 -2.0022048 -2.0020970 -1.4565354 -0.4274834 -0.3823494 -0.3515290 -0.2428567 -0.1973629 0.2240422 0.2470475 0.3210325 0.3288666 0.3330388 0.3439784 0.3976247 0.4375263 0.4524508 0.4543334 0.4554470 0.4794239 0.6029529 0.6115933 0.6242583 0.6960709 0.7043019 0.8073436 0.8714594 0.8842073 0.9007328 0.9397270 1.0294144 1.1167584 1.1382461 1.1570859 1.1603147 1.1916789 1.2158124 1.2184105 1.2284712 1.2568704 1.2928610 1.2969481 1.3437356 1.3518363 1.3757965 1.4333117 1.4990117 1.5069949 1.5826589 1.6680416 1.7372751 1.7994408 1.8896345 1.9169737 1.9286231 1.9738581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10997.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2062.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.66667 0.76190 579 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841445 -3.3833535 -3.3816671 -3.3808831 -3.3764504 -3.3759192 -2.0033290 -2.0032403 -2.0032207 -2.0031479 -2.0031252 -2.0030468 -2.0023123 -2.0022706 -2.0022220 -2.0021148 -1.4570104 -0.4193730 -0.3875246 -0.3539202 -0.2451495 -0.1973655 0.2359907 0.2462888 0.3167309 0.3241580 0.3303511 0.3506328 0.3879529 0.4376660 0.4573441 0.4623302 0.4656612 0.4861909 0.5878229 0.6083658 0.6317242 0.6863305 0.7105761 0.8237942 0.8648170 0.8708016 0.9040996 0.9297965 1.0509304 1.1177706 1.1349584 1.1546356 1.1776544 1.1834831 1.2023457 1.2233021 1.2320049 1.2428950 1.2805817 1.2954906 1.3117435 1.3711769 1.4063830 1.4158326 1.4676168 1.5035114 1.5870092 1.6651776 1.7319882 1.8463965 1.8700243 1.8940710 1.9561348 1.9712161 1.9866722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 940.068 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.09524 0.71429 0.76190 580 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847063 -3.3832977 -3.3817179 -3.3803222 -3.3765056 -3.3758659 -2.0033325 -2.0032297 -2.0032214 -2.0031603 -2.0031324 -2.0030390 -2.0023005 -2.0022809 -2.0022258 -2.0021171 -1.4573943 -0.4088617 -0.3920187 -0.3596302 -0.2465109 -0.1983888 0.2464733 0.2509518 0.3132262 0.3187415 0.3271789 0.3567720 0.3798783 0.4389841 0.4586628 0.4697662 0.4748804 0.4923242 0.5734134 0.5961336 0.6281353 0.6782647 0.7201761 0.8286273 0.8526147 0.8800225 0.9367990 0.9472952 1.0658952 1.0991687 1.1181388 1.1458885 1.1582113 1.1871835 1.1956494 1.2105608 1.2333881 1.2440448 1.2520675 1.2841969 1.3009948 1.3762726 1.4201880 1.4497471 1.4665354 1.5349197 1.6080016 1.6711486 1.7133513 1.8208322 1.8303556 1.8807422 1.9261907 1.9599103 1.9921329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2267.123 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 719.721 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.76190 0.76190 581 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850665 -3.3832612 -3.3817517 -3.3799660 -3.3765419 -3.3758321 -2.0033361 -2.0032482 -2.0032286 -2.0031788 -2.0031560 -2.0030516 -2.0022939 -2.0022821 -2.0022400 -2.0021379 -1.4576440 -0.3985211 -0.3938327 -0.3680120 -0.2473342 -0.1993852 0.2480225 0.2638940 0.3095130 0.3163302 0.3231757 0.3610882 0.3745202 0.4433076 0.4567579 0.4749670 0.4775873 0.4971742 0.5682495 0.5857254 0.6106094 0.6801000 0.7329406 0.7923256 0.8741532 0.9185356 0.9638397 0.9851697 1.0381579 1.0727641 1.1072742 1.1134906 1.1598878 1.1838706 1.1990794 1.2015466 1.2072229 1.2415122 1.2571855 1.2853301 1.2965399 1.3540799 1.4211212 1.4709977 1.5262325 1.5751443 1.6265253 1.6806000 1.6993515 1.7878480 1.7909571 1.8117647 1.9290496 1.9609948 1.9795787 1.9938689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.80952 0.76190 582 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851903 -3.3832486 -3.3817627 -3.3798441 -3.3765541 -3.3758192 -2.0033375 -2.0032350 -2.0032217 -2.0031837 -2.0031638 -2.0030605 -2.0022936 -2.0022787 -2.0022214 -2.0021393 -1.4577307 -0.3972876 -0.3886188 -0.3744207 -0.2476279 -0.1997693 0.2488095 0.2695007 0.3070327 0.3179396 0.3197372 0.3625759 0.3727061 0.4497213 0.4511903 0.4768361 0.4773870 0.4991576 0.5675866 0.5865481 0.5973244 0.6817695 0.7464721 0.7696794 0.8824914 0.9584127 0.9786331 0.9864204 1.0314049 1.0507293 1.0757177 1.1132989 1.1776415 1.1846796 1.1865699 1.1970834 1.2006022 1.2410788 1.2591613 1.2888392 1.2940987 1.3461588 1.4179874 1.4770382 1.5727855 1.6108049 1.6138139 1.6500532 1.7329558 1.7617630 1.7738181 1.7857337 1.9209669 1.9457811 1.9685522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.57143 0.80952 583 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831166 -3.3830282 -3.3820034 -3.3819130 -3.3763015 -3.3760626 -2.0033281 -2.0032710 -2.0032169 -2.0031366 -2.0030548 -2.0030410 -2.0022888 -2.0022732 -2.0021885 -2.0020994 -1.4561188 -0.4328330 -0.3780734 -0.3509173 -0.2399106 -0.1987349 0.2154367 0.2488428 0.3257524 0.3317818 0.3362459 0.3373942 0.4078367 0.4367851 0.4416463 0.4475693 0.4521738 0.4738839 0.5928756 0.6156810 0.6346271 0.6913605 0.7026016 0.8054093 0.8688400 0.8987148 0.9030438 0.9733994 1.0212023 1.0980943 1.1268905 1.1398525 1.1657606 1.1852896 1.2026872 1.2211680 1.2341916 1.2692591 1.2959514 1.2985386 1.3313469 1.3322758 1.4057026 1.4820820 1.5170758 1.5513071 1.5840870 1.6725552 1.6897207 1.7788876 1.8393663 1.9015936 1.9390030 1.9928798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.61905 0.80952 584 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838432 -3.3829934 -3.3820329 -3.3811878 -3.3763769 -3.3759889 -2.0033170 -2.0032497 -2.0032187 -2.0031439 -2.0030834 -2.0030242 -2.0022985 -2.0022634 -2.0022069 -2.0021008 -1.4564344 -0.4268674 -0.3822365 -0.3530043 -0.2425221 -0.1967127 0.2242872 0.2462947 0.3206161 0.3283657 0.3347024 0.3435819 0.3973289 0.4345510 0.4514145 0.4547782 0.4578441 0.4801795 0.5882767 0.6182489 0.6286130 0.6846253 0.7010351 0.8211135 0.8622585 0.8850005 0.9067399 0.9480564 1.0413188 1.1056517 1.1374762 1.1556266 1.1701405 1.1845914 1.2132401 1.2269547 1.2362400 1.2498000 1.2826398 1.2988681 1.3327520 1.3691732 1.3871388 1.4282486 1.4960113 1.5176702 1.5792014 1.6684735 1.7295565 1.8045017 1.8838547 1.9025661 1.9328251 1.9811571 1.9965831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.66667 0.80952 585 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844894 -3.3829304 -3.3820934 -3.3805448 -3.3764407 -3.3759273 -2.0033399 -2.0032449 -2.0032266 -2.0031579 -2.0031035 -2.0030233 -2.0023080 -2.0022651 -2.0022149 -2.0021157 -1.4567140 -0.4178509 -0.3865569 -0.3583366 -0.2435926 -0.1967016 0.2383771 0.2455531 0.3161784 0.3213917 0.3323514 0.3497676 0.3880487 0.4334298 0.4533441 0.4625759 0.4688839 0.4867049 0.5721552 0.6065977 0.6261471 0.6729489 0.7080691 0.8401358 0.8609991 0.8839233 0.9152465 0.9579093 1.0638125 1.1010270 1.1362866 1.1500083 1.1685434 1.1894929 1.1942882 1.2158996 1.2373133 1.2467540 1.2638583 1.2932539 1.3050156 1.3851540 1.4095523 1.4480695 1.4744548 1.5207451 1.5940072 1.6699874 1.7253522 1.8402090 1.8555492 1.8960400 1.9078442 1.9644569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 712.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.71429 0.80952 586 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849572 -3.3828844 -3.3821369 -3.3800819 -3.3764861 -3.3758827 -2.0033329 -2.0032366 -2.0032181 -2.0031641 -2.0031277 -2.0030302 -2.0023185 -2.0022717 -2.0022269 -2.0021079 -1.4569236 -0.4068277 -0.3900105 -0.3665601 -0.2439337 -0.1975481 0.2455478 0.2565858 0.3100154 0.3157244 0.3284066 0.3548743 0.3811381 0.4349672 0.4524661 0.4689799 0.4746592 0.4928403 0.5640509 0.5884787 0.6100353 0.6711709 0.7226087 0.8134172 0.8819335 0.9068354 0.9583310 0.9760917 1.0643008 1.0925243 1.1151615 1.1345178 1.1502883 1.1814964 1.1949218 1.2042985 1.2235663 1.2494696 1.2598026 1.2846478 1.2955833 1.3510598 1.4400296 1.4831045 1.5033029 1.5540993 1.6223238 1.6785924 1.7086595 1.8041777 1.8114958 1.8405949 1.9318201 1.9636575 1.9826378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2257.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.76190 0.80952 587 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852024 -3.3828600 -3.3821605 -3.3798403 -3.3765105 -3.3758599 -2.0033368 -2.0032565 -2.0032307 -2.0031760 -2.0031397 -2.0030431 -2.0022970 -2.0022924 -2.0022306 -2.0021289 -1.4570359 -0.3965474 -0.3914372 -0.3758210 -0.2440284 -0.1982277 0.2467406 0.2723869 0.2994671 0.3161600 0.3240803 0.3577789 0.3774681 0.4395488 0.4478847 0.4725793 0.4754350 0.4969829 0.5671674 0.5784767 0.5898013 0.6714991 0.7458959 0.7776742 0.8962991 0.9562784 0.9872934 1.0088107 1.0218790 1.0753656 1.0942307 1.1032305 1.1632719 1.1829187 1.1906731 1.1924021 1.2162629 1.2465886 1.2654752 1.2884997 1.2920655 1.3298469 1.4344350 1.4942199 1.5735941 1.5958506 1.6265243 1.6754170 1.7153448 1.7741043 1.7781773 1.7857128 1.9256727 1.9520366 1.9649056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52381 0.85714 588 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827506 -3.3826581 -3.3823772 -3.3822821 -3.3762220 -3.3761429 -2.0033373 -2.0033021 -2.0032171 -2.0031464 -2.0030497 -2.0030430 -2.0022943 -2.0022899 -2.0021867 -2.0021092 -1.4559013 -0.4357567 -0.3753100 -0.3505971 -0.2358756 -0.2030492 0.2114560 0.2530203 0.3298751 0.3307463 0.3325366 0.3378796 0.4184687 0.4307526 0.4375932 0.4426463 0.4512929 0.4692588 0.5780049 0.6200205 0.6476679 0.6812448 0.7091651 0.8088574 0.8749370 0.9095171 0.9102274 0.9972832 1.0201443 1.0793410 1.1138342 1.1171720 1.1532256 1.1712969 1.1960052 1.2213630 1.2235709 1.2635173 1.2953269 1.2986208 1.3195299 1.3614920 1.4229432 1.5487348 1.5534952 1.5789658 1.6137953 1.6209226 1.6769092 1.7627227 1.7865508 1.9078846 1.9144819 1.9888731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 699.483 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.57143 0.85714 589 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835118 -3.3826234 -3.3824093 -3.3815219 -3.3763002 -3.3760642 -2.0033291 -2.0032815 -2.0032179 -2.0031628 -2.0030621 -2.0030390 -2.0022871 -2.0022778 -2.0021963 -2.0021018 -1.4560188 -0.4322390 -0.3778921 -0.3523434 -0.2394858 -0.1983542 0.2156767 0.2480436 0.3249325 0.3315776 0.3369197 0.3383111 0.4071567 0.4312898 0.4455926 0.4484494 0.4522661 0.4743073 0.5818477 0.6195799 0.6386337 0.6800782 0.6989106 0.8202843 0.8645455 0.8851664 0.9252144 0.9751631 1.0334978 1.0897818 1.1176592 1.1490800 1.1560667 1.1840313 1.2132760 1.2200882 1.2388570 1.2577602 1.2910067 1.3033254 1.3140831 1.3720391 1.3944566 1.4837362 1.5222393 1.5576913 1.5799454 1.6706482 1.6899446 1.7774379 1.8357038 1.8963922 1.9329148 1.9925412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 804.100 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.09524 0.61905 0.85714 590 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842271 -3.3825535 -3.3824776 -3.3808117 -3.3763702 -3.3759947 -2.0033373 -2.0032739 -2.0032230 -2.0031575 -2.0030737 -2.0030131 -2.0023127 -2.0022812 -2.0022063 -2.0021111 -1.4561409 -0.4252755 -0.3813287 -0.3572380 -0.2409383 -0.1963516 0.2264725 0.2447044 0.3195507 0.3268353 0.3373503 0.3429150 0.3967868 0.4285337 0.4486605 0.4558177 0.4624691 0.4801610 0.5693860 0.6177462 0.6246630 0.6680358 0.6999807 0.8448615 0.8611159 0.8942440 0.9202235 0.9698049 1.0556566 1.0903887 1.1306984 1.1437093 1.1735294 1.1851461 1.2056691 1.2257190 1.2367547 1.2466116 1.2682324 1.2955849 1.3281318 1.3826573 1.4252174 1.4350074 1.5048137 1.5323536 1.5848469 1.6728361 1.7241710 1.8125518 1.8595746 1.8918965 1.9260540 1.9428012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11190.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.380 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.66667 0.85714 591 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847929 -3.3825325 -3.3824990 -3.3802531 -3.3764255 -3.3759411 -2.0033511 -2.0032783 -2.0032307 -2.0031695 -2.0030986 -2.0030145 -2.0023134 -2.0023016 -2.0022219 -2.0021152 -1.4562486 -0.4155699 -0.3846885 -0.3650420 -0.2411139 -0.1962413 0.2417488 0.2449901 0.3151154 0.3181626 0.3342284 0.3484937 0.3885815 0.4277010 0.4480565 0.4627447 0.4712911 0.4865290 0.5582637 0.5935882 0.6122130 0.6622311 0.7133685 0.8357873 0.8923259 0.9061987 0.9337640 0.9874048 1.0705815 1.0863699 1.1353011 1.1406000 1.1601208 1.1687270 1.1958734 1.2049399 1.2318862 1.2544455 1.2618368 1.2917668 1.2991593 1.3708719 1.4507485 1.4848534 1.5005698 1.5392777 1.6095074 1.6735879 1.7236339 1.8214403 1.8422159 1.8658493 1.8958943 1.9515111 1.9748113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.71429 0.85714 592 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851544 -3.3825669 -3.3824644 -3.3798972 -3.3764605 -3.3759067 -2.0033459 -2.0032747 -2.0032221 -2.0031735 -2.0031194 -2.0030228 -2.0023119 -2.0023082 -2.0022241 -2.0021122 -1.4563227 -0.4044957 -0.3870748 -0.3748239 -0.2408778 -0.1968023 0.2435299 0.2636750 0.3020389 0.3164595 0.3297573 0.3525854 0.3832857 0.4294469 0.4447521 0.4676749 0.4743205 0.4923137 0.5588133 0.5739345 0.5912015 0.6595654 0.7361376 0.8067251 0.9111380 0.9415558 0.9833070 1.0023526 1.0523571 1.0790054 1.1085954 1.1279885 1.1473176 1.1592335 1.1901883 1.1978804 1.2271181 1.2575840 1.2705997 1.2874255 1.2945580 1.3344894 1.4545187 1.5126446 1.5536916 1.5813217 1.6328940 1.6831878 1.7126966 1.7843323 1.7947783 1.8112053 1.9209759 1.9511755 1.9543891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2143.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 737.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.76190 0.85714 593 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852791 -3.3825788 -3.3824524 -3.3797754 -3.3764722 -3.3758962 -2.0033557 -2.0032675 -2.0032314 -2.0031854 -2.0031230 -2.0030216 -2.0023393 -2.0022996 -2.0022428 -2.0021216 -1.4563491 -0.3972075 -0.3878401 -0.3817516 -0.2407471 -0.1970989 0.2439164 0.2831068 0.2850289 0.3170797 0.3271254 0.3541090 0.3814608 0.4317876 0.4414332 0.4694606 0.4745828 0.4948955 0.5661151 0.5706843 0.5723519 0.6585923 0.7563584 0.7827216 0.9177536 0.9902289 0.9995730 1.0062754 1.0409824 1.0542294 1.0803958 1.1254968 1.1463143 1.1646083 1.1853415 1.1948922 1.2288750 1.2549257 1.2765841 1.2883488 1.3006538 1.3136405 1.4505125 1.5169033 1.5950916 1.6216081 1.6255123 1.6791094 1.7205597 1.7671508 1.7715202 1.7797357 1.9169538 1.9431660 1.9434995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.47619 0.90476 594 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827503 -3.3826559 -3.3823768 -3.3822841 -3.3762221 -3.3761420 -2.0033197 -2.0032980 -2.0032088 -2.0031573 -2.0030425 -2.0030380 -2.0022954 -2.0022873 -2.0021807 -2.0021066 -1.4559028 -0.4360966 -0.3743934 -0.3505985 -0.2303165 -0.2104463 0.2123322 0.2599120 0.3245101 0.3257784 0.3370551 0.3372233 0.4199078 0.4293634 0.4402314 0.4406769 0.4528909 0.4660357 0.5650578 0.6255842 0.6564139 0.6667990 0.7240981 0.8170044 0.8879735 0.9161815 0.9214353 0.9982141 1.0229582 1.0655798 1.0860829 1.1099309 1.1368969 1.1518980 1.1901872 1.2006159 1.2236387 1.2700530 1.2945233 1.3011644 1.3087945 1.3977052 1.4404382 1.5445605 1.5856381 1.5888701 1.6389260 1.6665287 1.6802963 1.7050059 1.7970614 1.8736311 1.9169039 1.9648370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.52381 0.90476 595 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831577 -3.3827872 -3.3822490 -3.3818783 -3.3762214 -3.3761428 -2.0033318 -2.0033013 -2.0032122 -2.0031591 -2.0030509 -2.0030399 -2.0022935 -2.0022853 -2.0021927 -2.0021091 -1.4558017 -0.4351796 -0.3750864 -0.3519994 -0.2352246 -0.2029919 0.2115107 0.2521973 0.3289859 0.3301780 0.3320245 0.3407264 0.4169978 0.4259482 0.4419097 0.4443590 0.4504057 0.4693586 0.5716155 0.6214029 0.6492539 0.6696763 0.7087367 0.8207091 0.8743676 0.8898271 0.9388214 0.9965579 1.0314021 1.0717013 1.1045783 1.1223153 1.1364865 1.1834380 1.2016717 1.2200058 1.2230731 1.2642691 1.2942350 1.3068000 1.3112825 1.3787815 1.4129047 1.5496534 1.5617522 1.5835426 1.6135284 1.6149900 1.6817504 1.7612634 1.7827176 1.8897913 1.9247237 1.9906647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2142.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.57143 0.90476 596 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839273 -3.3828624 -3.3821752 -3.3811137 -3.3762959 -3.3760674 -2.0033355 -2.0032909 -2.0032167 -2.0031680 -2.0030480 -2.0030281 -2.0022901 -2.0022775 -2.0021941 -2.0021004 -1.4557274 -0.4305998 -0.3770742 -0.3564444 -0.2376523 -0.1983442 0.2171714 0.2458308 0.3232043 0.3311007 0.3366631 0.3417226 0.4055973 0.4238539 0.4456819 0.4505861 0.4560235 0.4738224 0.5650063 0.6229970 0.6289127 0.6597632 0.7033190 0.8488568 0.8548361 0.8956558 0.9510925 0.9820145 1.0483421 1.0822015 1.1070010 1.1218632 1.1631248 1.1859582 1.2170311 1.2265841 1.2308863 1.2560040 1.2799622 1.2959770 1.3357380 1.3759801 1.4151185 1.4896670 1.5374305 1.5664233 1.5838744 1.6716101 1.6938411 1.7827118 1.8161441 1.8924745 1.9249307 1.9738400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2190.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 695.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.61905 0.90476 597 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845767 -3.3829255 -3.3821137 -3.3804731 -3.3763587 -3.3760046 -2.0033591 -2.0032890 -2.0032286 -2.0031639 -2.0030581 -2.0030054 -2.0023224 -2.0022803 -2.0022015 -2.0021110 -1.4556801 -0.4228131 -0.3796964 -0.3637097 -0.2381708 -0.1964259 0.2298855 0.2419816 0.3189273 0.3245862 0.3399410 0.3423914 0.3964022 0.4216558 0.4442028 0.4570957 0.4668370 0.4793779 0.5530790 0.5990245 0.6160801 0.6523174 0.7119330 0.8462263 0.8956111 0.9105565 0.9355134 0.9965048 1.0619031 1.0841474 1.1160422 1.1271987 1.1733049 1.1863949 1.1958033 1.2120362 1.2302094 1.2575658 1.2647405 1.2959563 1.3137526 1.3961181 1.4519054 1.4793880 1.5222792 1.5457710 1.6002401 1.6761203 1.7232539 1.8188938 1.8300827 1.8839810 1.9040780 1.9197204 1.9682876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2397.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.66667 0.90476 598 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850464 -3.3829712 -3.3820698 -3.3800120 -3.3764040 -3.3759594 -2.0033480 -2.0032907 -2.0032248 -2.0031739 -2.0030923 -2.0030026 -2.0023193 -2.0023094 -2.0022125 -2.0021018 -1.4556545 -0.4127205 -0.3820743 -0.3732259 -0.2377865 -0.1962046 0.2401738 0.2483991 0.3113887 0.3178029 0.3361487 0.3473804 0.3898601 0.4212161 0.4412859 0.4626084 0.4729356 0.4855046 0.5486354 0.5726643 0.5967998 0.6470292 0.7331388 0.8346150 0.9254997 0.9345095 0.9563473 1.0110634 1.0670604 1.0808847 1.1124191 1.1263011 1.1490139 1.1662392 1.1906124 1.2006469 1.2272796 1.2660440 1.2721849 1.2899068 1.2967894 1.3642904 1.4771054 1.5174607 1.5413812 1.5697204 1.6266535 1.6730091 1.7286659 1.7964863 1.8265426 1.8378996 1.8926117 1.9344442 1.9465948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2387.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 707.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.71429 0.90476 599 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852924 -3.3829947 -3.3820463 -3.3797701 -3.3764270 -3.3759370 -2.0033447 -2.0033000 -2.0032127 -2.0031756 -2.0030976 -2.0029691 -2.0023334 -2.0022992 -2.0022300 -2.0021007 -1.4556440 -0.4024817 -0.3835388 -0.3830331 -0.2373645 -0.1964675 0.2399757 0.2679523 0.2956463 0.3177925 0.3324944 0.3503705 0.3864362 0.4224484 0.4374137 0.4658060 0.4744265 0.4903238 0.5550081 0.5572876 0.5763457 0.6440329 0.7580684 0.8092445 0.9363036 0.9767488 1.0027319 1.0222220 1.0398491 1.0717882 1.0820903 1.1111894 1.1507781 1.1531563 1.1880723 1.1967538 1.2341855 1.2645521 1.2845249 1.2918423 1.2996487 1.3278998 1.4693126 1.5352920 1.5882975 1.6208067 1.6368405 1.6866330 1.7223216 1.7718909 1.7789716 1.7939482 1.9092308 1.9296432 1.9364056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.42857 0.95238 600 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831171 -3.3830265 -3.3820052 -3.3819159 -3.3763030 -3.3760630 -2.0033183 -2.0033091 -2.0032085 -2.0031750 -2.0030701 -2.0030370 -2.0022959 -2.0022831 -2.0021780 -2.0021176 -1.4561233 -0.4338295 -0.3753158 -0.3509216 -0.2238633 -0.2199201 0.2174343 0.2694284 0.3134350 0.3214697 0.3344792 0.3428391 0.4093330 0.4402570 0.4403324 0.4461792 0.4561002 0.4645036 0.5561400 0.6329358 0.6501306 0.6619671 0.7429281 0.8284449 0.9045197 0.9152840 0.9359155 0.9896715 1.0154755 1.0496312 1.0667823 1.1059409 1.1168354 1.1297953 1.1859288 1.1985980 1.2213528 1.2754390 1.2936826 1.3001646 1.3043925 1.4088467 1.4618383 1.5095437 1.5746751 1.6326773 1.6399196 1.6815954 1.7148946 1.7463271 1.8131716 1.8275485 1.9281006 1.9420759 1.9977942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.47619 0.95238 601 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831573 -3.3827876 -3.3822478 -3.3818799 -3.3762217 -3.3761420 -2.0033208 -2.0033020 -2.0032137 -2.0031638 -2.0030503 -2.0030367 -2.0022969 -2.0022902 -2.0021753 -2.0021039 -1.4558033 -0.4355318 -0.3741421 -0.3520059 -0.2294223 -0.2106283 0.2120375 0.2588889 0.3231664 0.3276663 0.3325804 0.3425662 0.4177844 0.4260734 0.4426527 0.4437532 0.4517129 0.4657728 0.5620111 0.6257385 0.6557124 0.6566711 0.7260520 0.8246061 0.8890805 0.8984233 0.9475237 0.9975682 1.0318272 1.0540128 1.0889437 1.1016159 1.1207605 1.1749432 1.1945473 1.2006368 1.2231077 1.2717984 1.2944311 1.3058925 1.3079277 1.4025546 1.4322377 1.5449907 1.5781076 1.6016108 1.6408647 1.6573234 1.6952604 1.7027579 1.7940342 1.8610155 1.9259309 1.9672886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2133.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 1333.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 1.09524 0.52381 0.95238 602 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835944 -3.3832380 -3.3818038 -3.3814476 -3.3762196 -3.3761427 -2.0033316 -2.0033022 -2.0032096 -2.0031796 -2.0030372 -2.0030267 -2.0022858 -2.0022841 -2.0021732 -2.0021022 -1.4555114 -0.4335140 -0.3743453 -0.3560349 -0.2331502 -0.2031421 0.2120093 0.2491393 0.3268776 0.3291334 0.3335794 0.3451343 0.4137751 0.4189280 0.4449452 0.4481619 0.4510003 0.4684125 0.5602385 0.6236406 0.6362692 0.6501146 0.7162990 0.8431484 0.8600416 0.9049281 0.9727120 0.9889976 1.0459772 1.0706263 1.0879569 1.1041660 1.1336696 1.1924031 1.2158571 1.2215754 1.2220758 1.2668494 1.2939291 1.2981136 1.3286081 1.3895483 1.4071348 1.5522720 1.5777715 1.5933889 1.6065345 1.6179393 1.6951547 1.7496924 1.7850232 1.8753286 1.9317963 1.9859864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10808.090 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2161.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 919.837 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14286 0.57143 0.95238 603 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843144 -3.3833086 -3.3817370 -3.3807377 -3.3762879 -3.3760731 -2.0033782 -2.0033013 -2.0032117 -2.0031669 -2.0030264 -2.0030143 -2.0023234 -2.0022880 -2.0021832 -2.0021056 -1.4552698 -0.4280169 -0.3756886 -0.3627335 -0.2344975 -0.1987845 0.2192585 0.2418250 0.3223159 0.3302649 0.3370229 0.3451816 0.4038917 0.4165451 0.4417491 0.4531559 0.4614004 0.4725222 0.5496348 0.6046212 0.6197576 0.6425322 0.7184226 0.8502572 0.8785863 0.9210691 0.9615272 1.0030419 1.0567075 1.0743332 1.0969034 1.1077595 1.1673275 1.1867133 1.2106240 1.2206834 1.2261686 1.2650970 1.2712965 1.2978933 1.3324797 1.3862202 1.4579958 1.5025156 1.5558329 1.5700543 1.5999014 1.6748587 1.6966471 1.7873509 1.7952887 1.8898954 1.9183809 1.9465736 1.9660271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2171.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.61905 0.95238 604 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848814 -3.3833646 -3.3816845 -3.3801810 -3.3763421 -3.3760174 -2.0033511 -2.0032993 -2.0031978 -2.0031670 -2.0030378 -2.0029817 -2.0022978 -2.0022958 -2.0021928 -2.0020886 -1.4550917 -0.4196491 -0.3774851 -0.3716836 -0.2343253 -0.1970506 0.2332863 0.2374232 0.3193748 0.3219062 0.3420619 0.3431514 0.3966094 0.4147580 0.4381423 0.4581265 0.4703079 0.4778153 0.5410710 0.5739311 0.6035631 0.6354113 0.7358491 0.8517053 0.9214104 0.9387635 0.9501545 1.0155454 1.0649326 1.0747639 1.1027019 1.1211121 1.1695060 1.1790381 1.1967936 1.2020411 1.2193798 1.2720775 1.2738679 1.2986387 1.3005279 1.4000467 1.4940283 1.5084632 1.5545956 1.5638259 1.6168894 1.6746227 1.7284287 1.7922808 1.8375987 1.8693922 1.8738137 1.9086227 1.9434686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.66667 0.95238 605 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852442 -3.3834003 -3.3816507 -3.3798267 -3.3763770 -3.3759829 -2.0033518 -2.0033129 -2.0031979 -2.0031769 -2.0030576 -2.0029677 -2.0023236 -2.0023117 -2.0022142 -2.0020950 -1.4549834 -0.4095961 -0.3819641 -0.3789418 -0.2336932 -0.1967547 0.2353221 0.2508763 0.3080348 0.3188774 0.3393455 0.3467849 0.3920840 0.4144361 0.4340913 0.4619952 0.4741583 0.4833610 0.5419333 0.5513042 0.5829145 0.6303590 0.7613309 0.8386989 0.9484123 0.9652986 0.9765071 1.0185399 1.0686801 1.0756121 1.0853251 1.1055017 1.1458218 1.1741636 1.1924357 1.1964194 1.2289494 1.2739648 1.2861400 1.2924171 1.3021789 1.3640060 1.4904263 1.5474275 1.5708145 1.6179509 1.6356347 1.6719174 1.7388947 1.7780948 1.8057141 1.8202072 1.8908609 1.9094037 1.9380986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.71429 0.95238 606 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853679 -3.3834131 -3.3816385 -3.3797051 -3.3763885 -3.3759711 -2.0033516 -2.0033090 -2.0031986 -2.0031785 -2.0030720 -2.0029465 -2.0023539 -2.0022877 -2.0022224 -2.0020880 -1.4549472 -0.4025583 -0.3890510 -0.3794995 -0.2333881 -0.1967994 0.2347858 0.2615286 0.2989792 0.3188628 0.3377077 0.3483871 0.3905429 0.4147699 0.4318502 0.4634691 0.4748432 0.4861979 0.5422649 0.5470712 0.5712467 0.6285292 0.7783812 0.8236986 0.9532673 0.9896885 1.0144073 1.0224178 1.0447043 1.0530748 1.0801092 1.0949701 1.1513954 1.1688482 1.1845321 1.2004975 1.2358528 1.2677652 1.2916940 1.3047740 1.3060375 1.3396172 1.4833725 1.5527766 1.6018722 1.6363229 1.6409749 1.6998610 1.7314809 1.7695797 1.7751752 1.7878304 1.9049167 1.9204812 1.9213380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.38095 1.00000 607 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3834695 -3.3833878 -3.3816408 -3.3815605 -3.3763816 -3.3759879 -2.0033203 -2.0033057 -2.0032086 -2.0032033 -2.0031053 -2.0030310 -2.0023000 -2.0022665 -2.0021730 -2.0021251 -1.4565425 -0.4290582 -0.3777910 -0.3515367 -0.2326307 -0.2150274 0.2254874 0.2810161 0.2996158 0.3179925 0.3302957 0.3486852 0.3991541 0.4422704 0.4510174 0.4534662 0.4596537 0.4650130 0.5524322 0.6327368 0.6425780 0.6668475 0.7594411 0.8406621 0.9027749 0.9218268 0.9514820 0.9762845 1.0096818 1.0314846 1.0619906 1.0948833 1.1058900 1.1092141 1.1670731 1.2166512 1.2197078 1.2776018 1.2916119 1.2937079 1.3073037 1.3732765 1.4799089 1.5279268 1.5331050 1.6454712 1.6738165 1.6797878 1.7404034 1.7845268 1.8270249 1.8296598 1.9279864 1.9388872 1.9680591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2316.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.42857 1.00000 608 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3835132 -3.3826223 -3.3824108 -3.3815228 -3.3763013 -3.3760649 -2.0033217 -2.0033182 -2.0032155 -2.0031848 -2.0030673 -2.0030287 -2.0022984 -2.0022775 -2.0021789 -2.0021172 -1.4560234 -0.4332733 -0.3750497 -0.3523635 -0.2222855 -0.2206885 0.2166891 0.2678261 0.3132036 0.3229799 0.3324721 0.3459105 0.4083228 0.4331843 0.4471471 0.4476285 0.4548546 0.4638977 0.5555674 0.6322807 0.6414642 0.6608509 0.7452267 0.8328256 0.9021919 0.9101839 0.9488579 0.9872549 1.0243814 1.0400721 1.0687580 1.0816815 1.1222949 1.1601263 1.1862691 1.2002661 1.2207700 1.2764903 1.2937826 1.3010798 1.3078980 1.4089146 1.4551073 1.5060987 1.5673749 1.6404517 1.6425408 1.6759442 1.7292235 1.7452446 1.8116045 1.8213227 1.9380401 1.9430082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2105.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.47619 1.00000 609 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3835955 -3.3832364 -3.3818037 -3.3814475 -3.3762197 -3.3761424 -2.0033207 -2.0033014 -2.0032043 -2.0031734 -2.0030322 -2.0030188 -2.0022849 -2.0022829 -2.0021642 -2.0020941 -1.4555130 -0.4338598 -0.3734341 -0.3560537 -0.2273082 -0.2105935 0.2113256 0.2545584 0.3227387 0.3298477 0.3307851 0.3477438 0.4130473 0.4207345 0.4461031 0.4495679 0.4495689 0.4643893 0.5565209 0.6258123 0.6336923 0.6484861 0.7337829 0.8386180 0.8721676 0.9161082 0.9793580 0.9842346 1.0424900 1.0526204 1.0662607 1.0994715 1.1246778 1.1934169 1.2058457 1.2091778 1.2220922 1.2736753 1.2957228 1.3040900 1.3227616 1.4103419 1.4109668 1.5436165 1.5728754 1.6166110 1.6459232 1.6512661 1.6948159 1.7181164 1.7971956 1.8484058 1.9380832 1.9687666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2418.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 687.283 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.52381 1.00000 610 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840094 -3.3836737 -3.3813767 -3.3810406 -3.3762160 -3.3761429 -2.0033405 -2.0033028 -2.0032034 -2.0031658 -2.0030176 -2.0030081 -2.0022836 -2.0022777 -2.0021572 -2.0020968 -1.4550555 -0.4308606 -0.3731488 -0.3622299 -0.2297640 -0.2035574 0.2125460 0.2434004 0.3260542 0.3293120 0.3354198 0.3492817 0.4103742 0.4121169 0.4412352 0.4520295 0.4561394 0.4668516 0.5485988 0.6088729 0.6223293 0.6357381 0.7304420 0.8559589 0.8621871 0.9324258 0.9696902 1.0116580 1.0538953 1.0556713 1.0891641 1.1029694 1.1384718 1.1942348 1.2167552 1.2192715 1.2283554 1.2723413 1.2830678 1.2999950 1.3492391 1.3730790 1.4399701 1.5582877 1.5899051 1.6014317 1.6074785 1.6261849 1.7053563 1.7306822 1.7961318 1.8710761 1.9265700 1.9747769 1.9985694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2305.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.57143 1.00000 611 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846633 -3.3837389 -3.3813175 -3.3804016 -3.3762772 -3.3760799 -2.0033811 -2.0033022 -2.0031992 -2.0031694 -2.0030169 -2.0030017 -2.0023234 -2.0022881 -2.0021623 -2.0021007 -1.4546854 -0.4246568 -0.3738608 -0.3705139 -0.2301743 -0.1997298 0.2211477 0.2353803 0.3228411 0.3288783 0.3386704 0.3487691 0.4027139 0.4097768 0.4359928 0.4550625 0.4660865 0.4708024 0.5376925 0.5773861 0.6099322 0.6261172 0.7423105 0.8580585 0.8984341 0.9482661 0.9561849 1.0269903 1.0548980 1.0638106 1.1036194 1.1178210 1.1671938 1.1847654 1.2017771 1.2135801 1.2156019 1.2766623 1.2768753 1.3036241 1.3133361 1.4097385 1.4965882 1.5241297 1.5731867 1.5817683 1.6104548 1.6783786 1.6992335 1.7624480 1.8092799 1.8834713 1.9027507 1.9206401 1.9499265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2295.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.61905 1.00000 612 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851334 -3.3837861 -3.3812734 -3.3799423 -3.3763223 -3.3760331 -2.0033436 -2.0033191 -2.0031749 -2.0031637 -2.0030308 -2.0029459 -2.0023271 -2.0022967 -2.0022030 -2.0020787 -1.4544270 -0.4160202 -0.3803319 -0.3749014 -0.2295670 -0.1982715 0.2305704 0.2351362 0.3191946 0.3208151 0.3436469 0.3467840 0.3977423 0.4082905 0.4313309 0.4584837 0.4728535 0.4755163 0.5325961 0.5501163 0.5901047 0.6190033 0.7664776 0.8601713 0.9407314 0.9571746 0.9598392 1.0189805 1.0617520 1.0808068 1.1018043 1.1165379 1.1555317 1.1843712 1.1962862 1.2001666 1.2163124 1.2843291 1.2865907 1.2908243 1.3110536 1.4027366 1.5119750 1.5426363 1.5736006 1.6112656 1.6200541 1.6697524 1.7394163 1.7730944 1.8356730 1.8542757 1.8603833 1.8871955 1.9445377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10902.759 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2044.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28571 0.66667 1.00000 613 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853803 -3.3838112 -3.3812514 -3.3797031 -3.3763456 -3.3760098 -2.0033640 -2.0033275 -2.0031801 -2.0031695 -2.0030369 -2.0029492 -2.0023606 -2.0023089 -2.0022042 -2.0020803 -1.4542944 -0.4067456 -0.3901241 -0.3756141 -0.2289608 -0.1979635 0.2284320 0.2481936 0.3084707 0.3199732 0.3449996 0.3467597 0.3952859 0.4079087 0.4278163 0.4609550 0.4751848 0.4796030 0.5334219 0.5348825 0.5740132 0.6151580 0.7907974 0.8485017 0.9573994 0.9731570 0.9959608 1.0195223 1.0509652 1.0718126 1.0726087 1.1183944 1.1498676 1.1842283 1.1865988 1.2016723 1.2290586 1.2695281 1.2927795 1.3080598 1.3237669 1.3700224 1.4968182 1.5688737 1.5935281 1.6257643 1.6467957 1.6912056 1.7521056 1.7771874 1.7835688 1.8065826 1.8953228 1.9003065 1.9323854 1.9961165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2206.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 710.151 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.47619 0.47619 0.47619 614 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856011 -3.3855729 -3.3795529 -3.3795238 -3.3761739 -3.3761681 -2.0033997 -2.0033825 -2.0031670 -2.0031668 -2.0028796 -2.0028736 -2.0024130 -2.0023556 -2.0021841 -2.0020567 -1.4513856 -0.4070656 -0.4067092 -0.3632617 -0.2129470 -0.1963179 0.1900846 0.1916019 0.3204803 0.3418305 0.3444319 0.3939264 0.4025548 0.4030170 0.4135871 0.4484305 0.4741992 0.4790482 0.4833869 0.4859742 0.5671221 0.5689509 0.8429381 0.8552823 0.8937363 0.9073441 1.0365037 1.0422606 1.0944001 1.1329747 1.1763396 1.1859498 1.1868425 1.1991365 1.2026151 1.2172303 1.2182274 1.2270881 1.3765755 1.3794029 1.3897506 1.4104804 1.5428726 1.5467110 1.6297381 1.6386731 1.6506690 1.6561944 1.7640797 1.7753145 1.7978169 1.8456232 1.8504789 1.9469354 1.9862185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2061.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 1334.867 Mflops Seclr4(Backtransform (CPU)) : 0.030 302.357 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 1.00000 0.47619 615 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849966 -3.3849966 -3.3799924 -3.3799924 -3.3767346 -3.3756560 -2.0032787 -2.0032487 -2.0032487 -2.0031547 -2.0031497 -2.0031497 -2.0023274 -2.0022831 -2.0022229 -2.0021923 -1.4607881 -0.4116290 -0.3577274 -0.3577274 -0.2916492 -0.1930202 0.2137830 0.2885201 0.3073852 0.3073852 0.3516592 0.3820622 0.3820622 0.4533111 0.4642529 0.4968785 0.5236920 0.5236920 0.5407236 0.6258067 0.6321395 0.7152651 0.7152651 0.8006001 0.8846383 0.8934359 0.9657889 0.9702807 0.9702807 0.9773458 1.0616454 1.0934128 1.0934128 1.1677421 1.1859430 1.1869653 1.1869653 1.2384052 1.2603461 1.2603461 1.3299911 1.3912443 1.4662399 1.4662399 1.5570267 1.5884644 1.6008666 1.6108782 1.6108782 1.7022001 1.7722599 1.8650891 1.8650891 1.9225129 1.9472108 1.9472108 1.9821964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2267.123 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 985.705 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.574 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.95238 0.52381 616 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849701 -3.3849680 -3.3800215 -3.3800188 -3.3767276 -3.3756615 -2.0032554 -2.0032470 -2.0032251 -2.0031372 -2.0031335 -2.0031164 -2.0022773 -2.0022548 -2.0022019 -2.0021670 -1.4606787 -0.4122791 -0.3603698 -0.3575688 -0.2856841 -0.1961924 0.2181451 0.2858600 0.3069154 0.3072936 0.3525216 0.3795920 0.3818335 0.4529324 0.4670881 0.4961042 0.5198586 0.5207759 0.5460629 0.6140377 0.6349559 0.7116116 0.7126886 0.8058318 0.8882797 0.8946631 0.9559983 0.9694071 0.9832113 0.9903588 1.0566895 1.0878793 1.0896884 1.1676769 1.1788259 1.1896008 1.1926523 1.2430220 1.2633080 1.2640925 1.3368136 1.3858304 1.4617926 1.4663157 1.5553883 1.6031109 1.6089859 1.6197366 1.6249578 1.7173531 1.7655957 1.8360453 1.8472862 1.9064539 1.9275356 1.9324575 1.9956830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 820.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90476 0.57143 617 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848921 -3.3848833 -3.3801095 -3.3801004 -3.3767089 -3.3756792 -2.0032789 -2.0032531 -2.0032037 -2.0031521 -2.0031358 -2.0030898 -2.0023083 -2.0022552 -2.0022000 -2.0021703 -1.4603636 -0.4114496 -0.3672867 -0.3571117 -0.2770734 -0.1991675 0.2247191 0.2809359 0.3068668 0.3087437 0.3550174 0.3712742 0.3798710 0.4527611 0.4709468 0.4937516 0.5116982 0.5119033 0.5564414 0.6020138 0.6403582 0.7067501 0.7092378 0.8180433 0.8724865 0.9140099 0.9366225 0.9592068 0.9958648 1.0097724 1.0653949 1.0911368 1.0952724 1.1695221 1.1699753 1.1923053 1.1962292 1.2459803 1.2670492 1.2673377 1.3437524 1.3857357 1.4402996 1.4514984 1.5490748 1.6072482 1.6326252 1.6367089 1.6541260 1.7225504 1.7740737 1.8177976 1.8354339 1.8967546 1.9090184 1.9234254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2408.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 702.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.95238 0.57143 618 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850098 -3.3848729 -3.3801156 -3.3799808 -3.3767217 -3.3756682 -2.0032635 -2.0032528 -2.0032091 -2.0031436 -2.0031327 -2.0030871 -2.0022771 -2.0022485 -2.0021990 -2.0021702 -1.4605697 -0.4128321 -0.3612899 -0.3589237 -0.2799711 -0.1993444 0.2224047 0.2830246 0.3069017 0.3071063 0.3533288 0.3767963 0.3818218 0.4527060 0.4700662 0.4953492 0.5150368 0.5208196 0.5490055 0.6037287 0.6371957 0.7088668 0.7099246 0.8096274 0.8888090 0.9006797 0.9535640 0.9702277 0.9754095 1.0106742 1.0508161 1.0836796 1.0907275 1.1685539 1.1802188 1.1876722 1.1938100 1.2466750 1.2637092 1.2692017 1.3416938 1.3834267 1.4430263 1.4908812 1.5534272 1.5932353 1.6169290 1.6216926 1.6494811 1.7330082 1.7659670 1.8114822 1.8338755 1.8927861 1.9018090 1.9285218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2152.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.85714 0.61905 619 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847621 -3.3847428 -3.3802548 -3.3802355 -3.3766788 -3.3757087 -2.0033040 -2.0032539 -2.0032104 -2.0031928 -2.0031393 -2.0030870 -2.0023101 -2.0022859 -2.0022500 -2.0021742 -1.4598695 -0.4091604 -0.3768303 -0.3563952 -0.2677489 -0.2013580 0.2323947 0.2741656 0.3074089 0.3117495 0.3584835 0.3590150 0.3762169 0.4517655 0.4743444 0.4898449 0.5024593 0.5026406 0.5680912 0.5906771 0.6460810 0.7053148 0.7058874 0.8287624 0.8571518 0.9169661 0.9178078 0.9632577 0.9845234 1.0410246 1.0862571 1.1088174 1.1114179 1.1599002 1.1753702 1.1921919 1.1964460 1.2481756 1.2662965 1.2702940 1.3499572 1.3894505 1.4162819 1.4330405 1.5383059 1.5940906 1.6351813 1.6550538 1.6927193 1.7032566 1.8043711 1.8387397 1.8425628 1.8953366 1.9044732 1.9216398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2286.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 725.926 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.90476 0.61905 620 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3847266 -3.3802657 -3.3799995 -3.3767031 -3.3756851 -2.0032760 -2.0032554 -2.0032092 -2.0031709 -2.0031324 -2.0031089 -2.0022943 -2.0022778 -2.0022247 -2.0021769 -1.4602551 -0.4118633 -0.3673756 -0.3589720 -0.2720036 -0.2020157 0.2286806 0.2781120 0.3069702 0.3088246 0.3557122 0.3685604 0.3797674 0.4528144 0.4736025 0.4930459 0.5069778 0.5138953 0.5566987 0.5940666 0.6410506 0.7039026 0.7080583 0.8185131 0.8764991 0.9198349 0.9352186 0.9557489 0.9921353 1.0208936 1.0582377 1.0955772 1.0992842 1.1718308 1.1739359 1.1897938 1.1944686 1.2487617 1.2626330 1.2729777 1.3459031 1.3863504 1.4192710 1.4892172 1.5442558 1.6004949 1.6104944 1.6366005 1.6790603 1.7362487 1.7794139 1.8062179 1.8304983 1.8785209 1.8869004 1.9297391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2257.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80952 0.66667 621 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845833 -3.3845523 -3.3804505 -3.3804193 -3.3766369 -3.3757468 -2.0033071 -2.0032342 -2.0032095 -2.0031866 -2.0031366 -2.0030809 -2.0023079 -2.0022858 -2.0022486 -2.0021701 -1.4592390 -0.4056170 -0.3875760 -0.3554789 -0.2592661 -0.2022145 0.2396283 0.2662041 0.3086716 0.3158468 0.3439015 0.3643439 0.3711552 0.4493318 0.4739858 0.4845027 0.4932284 0.4976882 0.5797698 0.5826676 0.6481575 0.7034044 0.7091827 0.8249318 0.8592605 0.8901166 0.9013232 0.9630930 1.0011717 1.0686672 1.1100463 1.1346779 1.1390626 1.1554263 1.1825063 1.1896515 1.1951682 1.2505544 1.2606326 1.2745604 1.3502588 1.3957148 1.3957339 1.4209839 1.5231027 1.5645490 1.6105106 1.6613394 1.7018250 1.7396208 1.8242316 1.8739223 1.8744848 1.9060330 1.9306548 1.9335136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2152.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.85714 0.66667 622 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849273 -3.3845301 -3.3804665 -3.3800746 -3.3766727 -3.3757140 -2.0033077 -2.0032464 -2.0032044 -2.0031905 -2.0031359 -2.0030905 -2.0023135 -2.0022898 -2.0022467 -2.0021711 -1.4597620 -0.4094004 -0.3766492 -0.3582540 -0.2635847 -0.2035988 0.2358794 0.2716733 0.3075257 0.3120587 0.3559555 0.3596696 0.3759202 0.4520311 0.4757080 0.4892544 0.4986561 0.5054511 0.5665195 0.5853035 0.6445505 0.7020328 0.7067798 0.8245764 0.8653835 0.9058235 0.9294581 0.9603622 0.9951137 1.0341249 1.0817885 1.1161887 1.1210056 1.1641351 1.1784427 1.1886394 1.1970373 1.2498681 1.2601764 1.2751447 1.3486070 1.3918425 1.4015239 1.4682395 1.5279364 1.5914542 1.6104306 1.6563434 1.6943071 1.7267136 1.7989263 1.8280617 1.8539007 1.8774886 1.8961778 1.9347999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2286.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 725.926 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.90476 0.66667 623 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850503 -3.3845172 -3.3804767 -3.3799506 -3.3766860 -3.3757014 -2.0032899 -2.0032536 -2.0031944 -2.0031767 -2.0031610 -2.0030973 -2.0022905 -2.0022836 -2.0022236 -2.0021693 -1.4599423 -0.4107503 -0.3694949 -0.3623932 -0.2652414 -0.2040813 0.2345592 0.2737776 0.3077625 0.3098708 0.3578595 0.3607701 0.3777596 0.4533769 0.4755322 0.4909461 0.5000205 0.5107137 0.5588307 0.5876873 0.6401540 0.7011397 0.7080975 0.8180984 0.8786413 0.9140516 0.9408699 0.9676673 0.9808270 1.0377055 1.0469476 1.1108472 1.1173861 1.1748378 1.1773755 1.1874116 1.1917592 1.2510258 1.2577778 1.2774180 1.3447653 1.3911503 1.3986660 1.5222815 1.5240051 1.5866929 1.6177688 1.6198385 1.7084068 1.7531525 1.7636246 1.8273530 1.8314094 1.8583718 1.8877527 1.9449111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2080.078 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76190 0.71429 624 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843598 -3.3843159 -3.3806936 -3.3806483 -3.3765843 -3.3757947 -2.0033083 -2.0032360 -2.0032111 -2.0031605 -2.0031220 -2.0030506 -2.0023199 -2.0022767 -2.0022383 -2.0021631 -1.4585270 -0.4026145 -0.3969258 -0.3544419 -0.2527115 -0.2014069 0.2445387 0.2571832 0.3107112 0.3205565 0.3315946 0.3645886 0.3713290 0.4457160 0.4698182 0.4778887 0.4835342 0.4963038 0.5809491 0.5904573 0.6459734 0.7022986 0.7124143 0.8196188 0.8615568 0.8742867 0.8880893 0.9389727 1.0438256 1.0790635 1.1456244 1.1521750 1.1604173 1.1690603 1.1830369 1.1910067 1.2039441 1.2471977 1.2554625 1.2793445 1.3400353 1.3805597 1.3991236 1.4265430 1.5040168 1.5131940 1.5924106 1.6599161 1.7109574 1.7919592 1.8328337 1.8898154 1.9121275 1.9432004 1.9595695 1.9801948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2276.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 711.525 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.80952 0.71429 625 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848040 -3.3842890 -3.3807127 -3.3802038 -3.3766315 -3.3757518 -2.0033143 -2.0032489 -2.0032051 -2.0031809 -2.0031444 -2.0030850 -2.0023151 -2.0022782 -2.0022570 -2.0021705 -1.4591329 -0.4056349 -0.3873067 -0.3572729 -0.2562208 -0.2035837 0.2424075 0.2643544 0.3087570 0.3163217 0.3417373 0.3648628 0.3706630 0.4494973 0.4733506 0.4840423 0.4912595 0.5007100 0.5743294 0.5820190 0.6447573 0.7004550 0.7103411 0.8233052 0.8592502 0.8847065 0.9117284 0.9664242 1.0080791 1.0628664 1.1076185 1.1393434 1.1511843 1.1577522 1.1832533 1.1854072 1.2002050 1.2494140 1.2559345 1.2772987 1.3437119 1.3898706 1.4038364 1.4447013 1.5055404 1.5654076 1.5998167 1.6662457 1.6922978 1.7553912 1.8134876 1.8498119 1.8817645 1.9093290 1.9313575 1.9526415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2152.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.85714 0.71429 626 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850479 -3.3842639 -3.3807341 -3.3799603 -3.3766563 -3.3757295 -2.0033027 -2.0032507 -2.0032031 -2.0031899 -2.0031699 -2.0030899 -2.0022864 -2.0022782 -2.0022508 -2.0021653 -1.4594518 -0.4081502 -0.3768062 -0.3630281 -0.2583341 -0.2047990 0.2412656 0.2684601 0.3084349 0.3127458 0.3490486 0.3614369 0.3739175 0.4529882 0.4743700 0.4874421 0.4927806 0.5059487 0.5641099 0.5822476 0.6367876 0.7026652 0.7082592 0.8125555 0.8767561 0.8991070 0.9502717 0.9693718 1.0030258 1.0261245 1.0671888 1.1290930 1.1449852 1.1658157 1.1838208 1.1846676 1.1944635 1.2503971 1.2534821 1.2792315 1.3386955 1.3840136 1.4024230 1.4898828 1.5273528 1.5927581 1.6022173 1.6366556 1.7160477 1.7469789 1.7736632 1.8146964 1.8691754 1.8793957 1.9063662 1.9605180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2062.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.71429 0.76190 627 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840964 -3.3840395 -3.3809767 -3.3809184 -3.3765211 -3.3758518 -2.0033208 -2.0032350 -2.0032171 -2.0031471 -2.0031238 -2.0030483 -2.0023208 -2.0022657 -2.0022197 -2.0021402 -1.4577961 -0.4104691 -0.3940869 -0.3533754 -0.2483920 -0.1992706 0.2448525 0.2478235 0.3135382 0.3249592 0.3259896 0.3577263 0.3790588 0.4419234 0.4647464 0.4703281 0.4735348 0.4932897 0.5865749 0.5992861 0.6412552 0.7025079 0.7072075 0.8203393 0.8505606 0.8785210 0.8884328 0.9167192 1.0647576 1.0957860 1.1480470 1.1709757 1.1740379 1.1851583 1.1903155 1.1973452 1.2355257 1.2426138 1.2551644 1.2844814 1.3242322 1.3704394 1.4023529 1.4457564 1.4537949 1.4860895 1.5808790 1.6586877 1.7202135 1.8457246 1.8469940 1.8897745 1.9424126 1.9717542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 696.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.76190 0.76190 628 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846294 -3.3840077 -3.3809993 -3.3803846 -3.3765782 -3.3757989 -2.0033150 -2.0032455 -2.0032155 -2.0031644 -2.0031409 -2.0030593 -2.0023192 -2.0022775 -2.0022468 -2.0021486 -1.4584223 -0.4020138 -0.3970492 -0.3561526 -0.2508296 -0.2018416 0.2463003 0.2562489 0.3107323 0.3211550 0.3298463 0.3641971 0.3715155 0.4454113 0.4682626 0.4775840 0.4830062 0.4987625 0.5759310 0.5900759 0.6423308 0.6965778 0.7145794 0.8246166 0.8476052 0.8725909 0.9056946 0.9434239 1.0490027 1.0823682 1.1364131 1.1475478 1.1681937 1.1792982 1.1847585 1.1893046 1.2084649 1.2427429 1.2539692 1.2803119 1.3311232 1.3895118 1.4069596 1.4354533 1.4771359 1.5288509 1.5864109 1.6623735 1.7037513 1.7964771 1.8220149 1.8820665 1.9038611 1.9511361 1.9603707 1.9983152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2306.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 709.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.80952 0.76190 629 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849882 -3.3839715 -3.3810311 -3.3800276 -3.3766146 -3.3757674 -2.0033317 -2.0032490 -2.0032110 -2.0031914 -2.0031633 -2.0030957 -2.0023240 -2.0022965 -2.0022679 -2.0021629 -1.4588258 -0.4042498 -0.3867962 -0.3621955 -0.2525451 -0.2038284 0.2469712 0.2628439 0.3094411 0.3168604 0.3356122 0.3663480 0.3687113 0.4501192 0.4693287 0.4826151 0.4866505 0.5032890 0.5684666 0.5814410 0.6318319 0.6992688 0.7152255 0.8056325 0.8644324 0.8979463 0.9335177 0.9803115 1.0230856 1.0431203 1.0942716 1.1449426 1.1601417 1.1715276 1.1772892 1.1908705 1.2007021 1.2432743 1.2545148 1.2801563 1.3267120 1.3778035 1.4143414 1.4617885 1.5132198 1.5760573 1.6001279 1.6614961 1.6936696 1.7662662 1.7919806 1.8130419 1.8997922 1.9204392 1.9471390 1.9748365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2171.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1158.096 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.525 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.14286 0.85714 0.76190 630 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851124 -3.3839592 -3.3810420 -3.3799046 -3.3766271 -3.3757561 -2.0033261 -2.0032519 -2.0031970 -2.0031958 -2.0031824 -2.0030862 -2.0023066 -2.0022756 -2.0022724 -2.0021541 -1.4589651 -0.4054634 -0.3793026 -0.3677534 -0.2531886 -0.2045494 0.2473129 0.2651941 0.3095319 0.3145461 0.3384351 0.3644658 0.3703005 0.4533046 0.4688269 0.4844179 0.4863168 0.5055419 0.5650269 0.5797176 0.6248866 0.7045551 0.7128745 0.7956660 0.8741411 0.9127418 0.9729426 0.9872053 0.9928868 1.0470816 1.0479456 1.1482492 1.1554292 1.1684608 1.1875341 1.1886617 1.1916248 1.2425669 1.2548832 1.2812658 1.3246120 1.3734844 1.4131296 1.4686796 1.5591234 1.5906378 1.6159891 1.6178705 1.7351932 1.7423406 1.7624213 1.7924656 1.8957206 1.9068077 1.9237484 1.9895480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2356.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 845.998 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.66667 0.80952 631 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837981 -3.3837275 -3.3812954 -3.3812233 -3.3764526 -3.3759169 -2.0033458 -2.0032379 -2.0032311 -2.0031347 -2.0031162 -2.0030622 -2.0023194 -2.0022521 -2.0022136 -2.0021277 -1.4571114 -0.4196974 -0.3883620 -0.3523738 -0.2456538 -0.1970048 0.2338299 0.2465612 0.3171247 0.3257300 0.3302469 0.3505286 0.3878584 0.4388888 0.4596778 0.4622956 0.4632080 0.4878440 0.5959678 0.6059460 0.6360709 0.6967180 0.7027575 0.8129588 0.8633270 0.8726594 0.8999209 0.9089001 1.0576018 1.1267503 1.1351726 1.1617835 1.1735955 1.1922715 1.2066215 1.2285041 1.2312187 1.2451139 1.2888850 1.2975339 1.3154845 1.3615749 1.3914824 1.4124053 1.4744807 1.4785568 1.5728602 1.6598274 1.7258393 1.8562758 1.8729606 1.8974395 1.9658087 1.9762055 1.9888899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.71429 0.80952 632 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844078 -3.3836942 -3.3813201 -3.3806120 -3.3765176 -3.3758549 -2.0033253 -2.0032463 -2.0032100 -2.0031437 -2.0031343 -2.0030459 -2.0023298 -2.0022615 -2.0022253 -2.0021382 -1.4576928 -0.4098320 -0.3940854 -0.3549986 -0.2474061 -0.1990407 0.2452376 0.2480175 0.3134484 0.3239196 0.3265505 0.3572337 0.3791740 0.4409745 0.4628113 0.4701995 0.4743479 0.4948478 0.5802443 0.6002799 0.6391513 0.6911477 0.7112451 0.8305234 0.8439660 0.8646160 0.9110364 0.9207653 1.0734499 1.0998912 1.1389631 1.1652205 1.1716364 1.1880743 1.1930389 1.2089584 1.2350158 1.2404902 1.2509074 1.2838979 1.3170639 1.3904863 1.3994938 1.4389102 1.4532750 1.4966017 1.5766032 1.6601237 1.7140806 1.8337043 1.8450492 1.9075014 1.9152941 1.9734810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2098.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.76190 0.80952 633 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848733 -3.3836465 -3.3813615 -3.3801482 -3.3765641 -3.3758124 -2.0033267 -2.0032359 -2.0032179 -2.0031578 -2.0031544 -2.0030511 -2.0023101 -2.0022774 -2.0022610 -2.0021438 -1.4581189 -0.4003492 -0.3963987 -0.3609591 -0.2484403 -0.2013762 0.2492198 0.2570465 0.3110362 0.3212800 0.3250364 0.3625310 0.3725234 0.4446729 0.4637551 0.4766369 0.4808195 0.5006904 0.5688412 0.5888431 0.6275047 0.6922450 0.7184268 0.8078934 0.8556716 0.8901618 0.9325686 0.9586852 1.0588392 1.0756511 1.1221158 1.1355741 1.1674188 1.1799472 1.1915636 1.2002985 1.2085808 1.2377576 1.2544503 1.2808118 1.3135823 1.3694932 1.4284425 1.4519597 1.4911996 1.5494726 1.5915904 1.6722488 1.6909280 1.7902430 1.8022475 1.8446582 1.9268569 1.9615791 1.9659107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2276.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.80952 0.80952 634 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851188 -3.3836216 -3.3813843 -3.3799059 -3.3765889 -3.3757898 -2.0033320 -2.0032288 -2.0032081 -2.0031818 -2.0031655 -2.0030734 -2.0022930 -2.0022838 -2.0022675 -2.0021476 -1.4583441 -0.4015310 -0.3866184 -0.3688859 -0.2489797 -0.2028244 0.2510864 0.2634100 0.3104109 0.3178202 0.3260649 0.3652881 0.3690081 0.4504605 0.4613777 0.4802255 0.4812912 0.5045597 0.5667803 0.5795015 0.6137027 0.6977036 0.7249496 0.7813515 0.8722502 0.9280973 0.9595748 1.0006960 1.0201612 1.0434582 1.0742647 1.1399325 1.1719570 1.1769910 1.1849173 1.1944936 1.1985632 1.2361540 1.2573220 1.2820775 1.3103504 1.3579395 1.4259332 1.4627512 1.5602995 1.5855977 1.6090864 1.6446878 1.7090184 1.7652583 1.7708789 1.7818226 1.9195692 1.9347691 1.9562185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.61905 0.85714 635 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834680 -3.3833874 -3.3816403 -3.3815576 -3.3763798 -3.3759868 -2.0033153 -2.0032458 -2.0032174 -2.0031460 -2.0031002 -2.0030281 -2.0022863 -2.0022611 -2.0022235 -2.0021028 -1.4565347 -0.4273034 -0.3828301 -0.3515283 -0.2433339 -0.1961530 0.2226207 0.2467757 0.3213936 0.3290934 0.3342704 0.3434556 0.3974811 0.4370471 0.4525793 0.4544151 0.4550743 0.4814273 0.5983972 0.6109331 0.6374844 0.6891729 0.7005170 0.8059902 0.8708434 0.8813987 0.8913700 0.9387172 1.0478679 1.1094783 1.1506014 1.1528372 1.1626616 1.1892925 1.2158202 1.2228723 1.2391602 1.2684714 1.2924634 1.3014604 1.3359095 1.3488058 1.3654668 1.4320600 1.4891921 1.5119007 1.5695742 1.6628199 1.7224538 1.8057744 1.8844608 1.9225792 1.9305152 1.9770121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.66667 0.85714 636 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841437 -3.3833534 -3.3816671 -3.3808831 -3.3764504 -3.3759187 -2.0033375 -2.0032342 -2.0032319 -2.0031421 -2.0031263 -2.0030402 -2.0023114 -2.0022673 -2.0022233 -2.0021309 -1.4570095 -0.4191073 -0.3882075 -0.3539156 -0.2451176 -0.1965542 0.2342625 0.2464504 0.3168544 0.3249123 0.3312705 0.3500395 0.3878232 0.4371985 0.4570961 0.4623748 0.4657770 0.4886998 0.5848142 0.6108785 0.6368538 0.6848640 0.7027617 0.8246272 0.8582290 0.8698942 0.9013586 0.9250650 1.0685370 1.1227094 1.1315945 1.1551411 1.1836550 1.1881211 1.2017834 1.2336922 1.2366253 1.2422616 1.2753759 1.2975481 1.3098335 1.3801036 1.3992041 1.4062921 1.4744541 1.4894439 1.5700770 1.6607860 1.7199158 1.8581485 1.8653098 1.8965846 1.9401517 1.9750633 1.9948705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 712.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.71429 0.85714 637 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847062 -3.3832971 -3.3817179 -3.3803224 -3.3765060 -3.3758663 -2.0033312 -2.0032334 -2.0032266 -2.0031563 -2.0031363 -2.0030357 -2.0022979 -2.0022787 -2.0022463 -2.0021270 -1.4573931 -0.4084689 -0.3929168 -0.3596137 -0.2457284 -0.1983739 0.2478438 0.2489241 0.3133147 0.3198305 0.3274916 0.3557977 0.3798050 0.4385202 0.4584552 0.4697937 0.4749840 0.4957357 0.5690729 0.5998855 0.6249161 0.6848425 0.7098896 0.8248628 0.8541443 0.8804960 0.9337156 0.9417204 1.0818507 1.1053612 1.1237610 1.1524677 1.1593303 1.1845746 1.1980347 1.2101974 1.2266045 1.2430810 1.2519089 1.2829357 1.3029761 1.3666185 1.4381120 1.4546427 1.4722314 1.5195447 1.5832251 1.6665772 1.7066997 1.8142556 1.8301521 1.8712698 1.9374413 1.9731100 1.9920954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2257.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.76190 0.85714 638 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850666 -3.3832610 -3.3817516 -3.3799660 -3.3765416 -3.3758332 -2.0033400 -2.0032344 -2.0032233 -2.0031721 -2.0031522 -2.0030489 -2.0022943 -2.0022811 -2.0022492 -2.0021300 -1.4576428 -0.3978696 -0.3950292 -0.3679913 -0.2458746 -0.2001534 0.2500617 0.2623831 0.3109446 0.3160172 0.3230022 0.3597605 0.3744962 0.4428455 0.4564819 0.4749848 0.4776842 0.5015340 0.5645375 0.5851488 0.6062096 0.6882894 0.7248966 0.7867713 0.8758270 0.9243185 0.9597547 0.9805084 1.0550436 1.0765149 1.1017981 1.1226946 1.1643045 1.1853566 1.1956346 1.1984335 1.2035014 1.2388693 1.2590042 1.2819389 1.2994814 1.3442356 1.4407744 1.4721490 1.5418657 1.5694929 1.6040512 1.6764155 1.6861576 1.7774595 1.7811433 1.8113455 1.9354959 1.9555177 1.9796860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11286.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.80952 0.85714 639 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851904 -3.3832488 -3.3817627 -3.3798427 -3.3765537 -3.3758217 -2.0033252 -2.0032511 -2.0032272 -2.0031747 -2.0031538 -2.0030579 -2.0022959 -2.0022670 -2.0022517 -2.0021350 -1.4577294 -0.3976850 -0.3887423 -0.3744329 -0.2458964 -0.2008615 0.2511589 0.2682723 0.3092558 0.3159527 0.3201133 0.3611569 0.3726702 0.4496215 0.4504349 0.4768531 0.4774961 0.5039687 0.5684941 0.5762418 0.5966677 0.6894562 0.7430588 0.7604595 0.8841469 0.9583487 0.9897523 0.9949122 1.0239575 1.0498928 1.0752364 1.1243120 1.1757390 1.1879935 1.1890651 1.1934703 1.1949694 1.2368493 1.2619190 1.2842984 1.2978300 1.3362818 1.4393954 1.4766499 1.5932796 1.5971853 1.6139725 1.6404612 1.7129251 1.7632928 1.7642317 1.7650283 1.9213204 1.9509185 1.9631792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.017 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.57143 0.90476 640 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831173 -3.3830288 -3.3820033 -3.3819130 -3.3763020 -3.3760637 -2.0033427 -2.0032765 -2.0032167 -2.0031532 -2.0030565 -2.0030420 -2.0022914 -2.0022719 -2.0022069 -2.0021120 -1.4561185 -0.4327502 -0.3782972 -0.3509170 -0.2403462 -0.1979235 0.2145858 0.2488950 0.3262188 0.3315639 0.3368386 0.3371591 0.4077347 0.4364824 0.4417340 0.4476465 0.4517304 0.4752876 0.5884097 0.6152640 0.6478328 0.6901150 0.6934715 0.8043380 0.8740550 0.8918105 0.8960849 0.9740218 1.0398847 1.0837813 1.1391812 1.1398196 1.1627357 1.1786433 1.2089176 1.2212254 1.2421335 1.2684112 1.2935460 1.2954008 1.3333432 1.3354864 1.4004488 1.4829290 1.5161452 1.5556640 1.5743360 1.6668017 1.6839203 1.7733915 1.8452738 1.8954984 1.9344486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2326.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.61905 0.90476 641 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838436 -3.3829942 -3.3820331 -3.3811879 -3.3763771 -3.3759893 -2.0033332 -2.0032534 -2.0032291 -2.0031492 -2.0030926 -2.0030295 -2.0023046 -2.0022633 -2.0022091 -2.0021069 -1.4564339 -0.4267293 -0.3826016 -0.3530021 -0.2428757 -0.1958196 0.2231701 0.2463562 0.3208083 0.3286440 0.3355609 0.3430273 0.3972343 0.4342403 0.4511244 0.4548320 0.4578811 0.4818009 0.5848794 0.6177371 0.6399418 0.6818312 0.6932997 0.8213558 0.8583447 0.8865711 0.9007017 0.9463787 1.0590934 1.1023636 1.1370350 1.1522998 1.1738020 1.1818594 1.2135239 1.2288440 1.2450204 1.2610987 1.2784858 1.3004987 1.3281027 1.3653515 1.3834871 1.4273181 1.4960572 1.5170687 1.5680549 1.6636726 1.7175475 1.8099511 1.8814572 1.9022413 1.9311991 1.9787917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 973.360 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.09524 0.66667 0.90476 642 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844888 -3.3829302 -3.3820932 -3.3805447 -3.3764409 -3.3759278 -2.0033359 -2.0032608 -2.0032378 -2.0031484 -2.0031037 -2.0030184 -2.0023065 -2.0022712 -2.0022347 -2.0021200 -1.4567133 -0.4176521 -0.3870553 -0.3583270 -0.2435946 -0.1961285 0.2374170 0.2458919 0.3162374 0.3221953 0.3327530 0.3489261 0.3879970 0.4330531 0.4531201 0.4626041 0.4689656 0.4888253 0.5688307 0.6117106 0.6242683 0.6789130 0.6967125 0.8411983 0.8575883 0.8860848 0.9122117 0.9539200 1.0796402 1.1120509 1.1315159 1.1434884 1.1734049 1.1877882 1.1966950 1.2192606 1.2383443 1.2493162 1.2558808 1.2947370 1.3010398 1.3812829 1.4202765 1.4485744 1.4851386 1.5078788 1.5780611 1.6657583 1.7161894 1.8455241 1.8561622 1.8841605 1.9033611 1.9685467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2134.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 785.131 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.71429 0.90476 643 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849571 -3.3828839 -3.3821387 -3.3800831 -3.3764875 -3.3758836 -2.0033435 -2.0032578 -2.0032371 -2.0031759 -2.0031394 -2.0030432 -2.0023238 -2.0023141 -2.0022511 -2.0021371 -1.4569227 -0.4065382 -0.3906442 -0.3665451 -0.2434715 -0.1975017 0.2470297 0.2553584 0.3118484 0.3147808 0.3283713 0.3537378 0.3811263 0.4344671 0.4522956 0.4689871 0.4746898 0.4957760 0.5602769 0.5929431 0.6037396 0.6778910 0.7140036 0.8110812 0.8833974 0.9123178 0.9536510 0.9723744 1.0828090 1.1048447 1.1140174 1.1289131 1.1511453 1.1745866 1.1917783 1.2020226 1.2210132 1.2505393 1.2593356 1.2837355 1.2947723 1.3455967 1.4575396 1.4842165 1.5195275 1.5453612 1.5987106 1.6730912 1.7020044 1.7936172 1.8085336 1.8403663 1.9368812 1.9610322 1.9844989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2276.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.76190 0.90476 644 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852029 -3.3828603 -3.3821613 -3.3798404 -3.3765107 -3.3758613 -2.0033446 -2.0032519 -2.0032353 -2.0031726 -2.0031393 -2.0030314 -2.0023046 -2.0023011 -2.0022446 -2.0021233 -1.4570350 -0.3958941 -0.3924329 -0.3758221 -0.2432335 -0.1985791 0.2484765 0.2716812 0.3014686 0.3144962 0.3241243 0.3565124 0.3774765 0.4388391 0.4477269 0.4725910 0.4754835 0.5007537 0.5647798 0.5776198 0.5851910 0.6768765 0.7400219 0.7745855 0.8981731 0.9671063 0.9849993 1.0043495 1.0349913 1.0676185 1.1020503 1.1077432 1.1599515 1.1721521 1.1906009 1.1924612 1.2145442 1.2467271 1.2668390 1.2866662 1.2920046 1.3242702 1.4545619 1.4941893 1.5923566 1.5938282 1.6145800 1.6656526 1.6986355 1.7626228 1.7703431 1.7869287 1.9255757 1.9487165 1.9647695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52381 0.95238 645 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827504 -3.3826580 -3.3823772 -3.3822821 -3.3762224 -3.3761420 -2.0033286 -2.0032998 -2.0032076 -2.0031604 -2.0030493 -2.0030419 -2.0022939 -2.0022886 -2.0022006 -2.0021111 -1.4559012 -0.4357351 -0.3753707 -0.3505970 -0.2359804 -0.2028524 0.2110357 0.2534714 0.3303195 0.3306134 0.3317806 0.3382917 0.4184126 0.4308042 0.4374428 0.4427313 0.4508858 0.4701467 0.5750176 0.6200002 0.6557578 0.6814483 0.7025272 0.8082797 0.8818328 0.9007152 0.9077802 1.0001440 1.0385402 1.0592437 1.1139094 1.1281721 1.1533789 1.1627971 1.2017267 1.2131957 1.2236328 1.2668855 1.2934668 1.2982139 1.3192756 1.3698190 1.4209440 1.5531360 1.5532064 1.5815985 1.6116053 1.6164669 1.6713541 1.7678376 1.7777581 1.9041714 1.9105002 1.9948423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2124.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.347 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.57143 0.95238 646 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835124 -3.3826229 -3.3824090 -3.3815216 -3.3763005 -3.3760641 -2.0033208 -2.0032819 -2.0032110 -2.0031568 -2.0030501 -2.0030381 -2.0022849 -2.0022766 -2.0022056 -2.0021068 -1.4560185 -0.4321832 -0.3780417 -0.3523423 -0.2397723 -0.1978236 0.2150559 0.2482769 0.3251380 0.3314298 0.3365701 0.3388881 0.4071026 0.4311742 0.4454047 0.4484894 0.4521377 0.4752885 0.5790412 0.6193510 0.6478253 0.6816419 0.6893630 0.8197004 0.8645510 0.8843809 0.9210603 0.9757368 1.0506159 1.0780806 1.1227859 1.1430140 1.1557722 1.1826137 1.2176403 1.2203640 1.2420689 1.2609396 1.2909365 1.3054589 1.3119957 1.3724386 1.3896760 1.4845871 1.5249805 1.5602922 1.5725244 1.6664091 1.6850751 1.7746812 1.8391659 1.8920437 1.9298622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.61905 0.95238 647 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842276 -3.3825538 -3.3824779 -3.3808113 -3.3763703 -3.3759953 -2.0033506 -2.0032770 -2.0032378 -2.0031513 -2.0030764 -2.0030180 -2.0023187 -2.0022808 -2.0022253 -2.0021133 -1.4561406 -0.4251853 -0.3815622 -0.3572339 -0.2411713 -0.1958001 0.2257636 0.2451066 0.3195653 0.3272195 0.3377326 0.3423028 0.3967589 0.4283208 0.4484138 0.4558418 0.4625347 0.4813377 0.5669416 0.6205198 0.6261651 0.6720496 0.6908866 0.8466859 0.8571554 0.8972549 0.9171580 0.9680328 1.0685901 1.0998065 1.1210886 1.1329154 1.1749137 1.1854916 1.2073203 1.2296715 1.2425841 1.2522753 1.2609992 1.2943223 1.3250390 1.3847062 1.4279447 1.4316868 1.5146645 1.5245004 1.5774342 1.6685967 1.7159593 1.8176936 1.8587154 1.8873477 1.9246292 1.9375215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2098.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.66667 0.95238 648 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847927 -3.3825324 -3.3824991 -3.3802529 -3.3764255 -3.3759414 -2.0033417 -2.0032766 -2.0032474 -2.0031663 -2.0030998 -2.0030141 -2.0023094 -2.0023030 -2.0022333 -2.0021168 -1.4562482 -0.4154437 -0.3849941 -0.3650336 -0.2411387 -0.1959073 0.2425053 0.2444135 0.3160272 0.3178171 0.3342435 0.3476671 0.3885933 0.4273603 0.4479399 0.4627562 0.4713158 0.4881456 0.5557423 0.5973647 0.6083095 0.6661381 0.7072823 0.8351696 0.8927662 0.9122561 0.9283536 0.9855043 1.0818351 1.1032277 1.1263972 1.1269656 1.1649183 1.1676199 1.1976660 1.2019441 1.2298450 1.2567822 1.2595318 1.2929514 1.2958845 1.3692654 1.4667863 1.4813443 1.5150553 1.5280903 1.5962024 1.6697872 1.7168485 1.8191008 1.8461575 1.8562350 1.8955736 1.9536896 1.9782865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2450.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 737.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.71429 0.95238 649 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851545 -3.3825669 -3.3824648 -3.3798974 -3.3764606 -3.3759084 -2.0033516 -2.0032912 -2.0032363 -2.0031787 -2.0031251 -2.0030219 -2.0023107 -2.0023102 -2.0022409 -2.0021208 -1.4563222 -0.4043147 -0.3874458 -0.3748212 -0.2406678 -0.1967497 0.2448261 0.2632924 0.3032019 0.3154423 0.3296746 0.3516465 0.3833266 0.4289098 0.4446856 0.4676760 0.4743380 0.4946205 0.5559515 0.5756216 0.5875032 0.6623516 0.7322101 0.8055172 0.9127255 0.9511708 0.9762808 1.0011191 1.0724455 1.0877171 1.0960172 1.1220867 1.1465660 1.1512393 1.1909826 1.1957126 1.2273311 1.2585444 1.2696962 1.2883076 1.2923143 1.3322153 1.4708172 1.5096077 1.5671897 1.5835922 1.6179150 1.6728281 1.7068542 1.7763008 1.7902698 1.8143812 1.9248971 1.9454032 1.9550237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2267.123 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.76190 0.95238 650 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852791 -3.3825784 -3.3824530 -3.3797742 -3.3764716 -3.3758967 -2.0033443 -2.0032904 -2.0032287 -2.0031772 -2.0031241 -2.0029926 -2.0023424 -2.0022991 -2.0022405 -2.0021159 -1.4563486 -0.3969113 -0.3883181 -0.3817615 -0.2404332 -0.1971735 0.2452738 0.2826575 0.2863747 0.3158195 0.3271972 0.3531480 0.3815085 0.4310378 0.4414798 0.4694677 0.4746311 0.4976642 0.5655367 0.5671029 0.5708297 0.6609718 0.7529603 0.7815144 0.9195312 1.0007946 1.0120910 1.0130544 1.0282483 1.0445591 1.0907885 1.1268886 1.1325256 1.1590859 1.1868235 1.1952566 1.2288756 1.2556964 1.2764008 1.2897837 1.2985759 1.3108584 1.4681237 1.5133132 1.6146124 1.6180387 1.6230319 1.6682675 1.7047286 1.7587751 1.7660304 1.7824396 1.9170663 1.9420494 1.9424320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2255.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.47619 1.00000 651 MATRIX SIZE 681 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3827503 -3.3826559 -3.3823768 -3.3822841 -3.3762221 -3.3761420 -2.0033195 -2.0032993 -2.0032089 -2.0031582 -2.0030427 -2.0030385 -2.0022957 -2.0022875 -2.0021813 -2.0021068 -1.4559029 -0.4361021 -0.3743801 -0.3505986 -0.2300507 -0.2107536 0.2121778 0.2605030 0.3240076 0.3257205 0.3371228 0.3373362 0.4199502 0.4293198 0.4402998 0.4406111 0.4526681 0.4664112 0.5635629 0.6259018 0.6593888 0.6661748 0.7223895 0.8169669 0.8922077 0.9155128 0.9167121 1.0016987 1.0316937 1.0533224 1.0859383 1.1174546 1.1359768 1.1446025 1.1912634 1.1971571 1.2236340 1.2722221 1.2940126 1.3011172 1.3083561 1.4021592 1.4404888 1.5469676 1.5812688 1.5941618 1.6398794 1.6681173 1.6760932 1.7054124 1.7920358 1.8709478 1.9153899 1.9667621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.52381 1.00000 652 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831576 -3.3827869 -3.3822487 -3.3818787 -3.3762221 -3.3761416 -2.0033239 -2.0032952 -2.0032123 -2.0031699 -2.0030464 -2.0030395 -2.0022945 -2.0022882 -2.0021863 -2.0021085 -1.4558017 -0.4351688 -0.3751167 -0.3519991 -0.2352768 -0.2028952 0.2112618 0.2525220 0.3294152 0.3294457 0.3320111 0.3409756 0.4169807 0.4259377 0.4418389 0.4443896 0.4502411 0.4698011 0.5701381 0.6215844 0.6529473 0.6698442 0.7054478 0.8201953 0.8761088 0.8884166 0.9368921 0.9980974 1.0478270 1.0546590 1.1092243 1.1226989 1.1309942 1.1831958 1.2076288 1.2141810 1.2231022 1.2669735 1.2939512 1.3065502 1.3115932 1.3817057 1.4109614 1.5501283 1.5654980 1.5845800 1.6107423 1.6131435 1.6788058 1.7645331 1.7777893 1.8878389 1.9238000 1.9934185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2285.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.57143 1.00000 653 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3839265 -3.3828619 -3.3821752 -3.3811135 -3.3762953 -3.3760677 -2.0033310 -2.0032966 -2.0032095 -2.0031632 -2.0030502 -2.0030166 -2.0022882 -2.0022766 -2.0022043 -2.0021011 -1.4557273 -0.4305727 -0.3771450 -0.3564429 -0.2377928 -0.1980969 0.2168232 0.2461632 0.3232033 0.3310866 0.3364148 0.3419693 0.4055966 0.4237847 0.4455099 0.4506005 0.4560539 0.4743214 0.5636844 0.6229280 0.6315243 0.6609673 0.6995930 0.8508125 0.8514695 0.8971556 0.9498127 0.9824660 1.0568218 1.0841238 1.1058216 1.1106305 1.1636314 1.1862583 1.2175186 1.2280752 1.2328480 1.2610262 1.2788945 1.2949902 1.3361250 1.3741156 1.4141099 1.4903672 1.5433718 1.5621687 1.5828291 1.6690750 1.6906022 1.7823592 1.8170841 1.8904503 1.9234742 1.9767216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 890.021 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14286 0.61905 1.00000 654 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845772 -3.3829252 -3.3821139 -3.3804727 -3.3763579 -3.3760052 -2.0033503 -2.0032931 -2.0032100 -2.0031568 -2.0030529 -2.0030007 -2.0023188 -2.0022799 -2.0022118 -2.0021059 -1.4556799 -0.4227709 -0.3798021 -0.3637067 -0.2382834 -0.1961883 0.2296006 0.2423923 0.3189720 0.3247616 0.3400371 0.3419114 0.3964221 0.4215094 0.4441186 0.4570986 0.4668635 0.4800103 0.5518434 0.6005025 0.6151268 0.6536713 0.7091561 0.8462655 0.8947982 0.9134408 0.9339286 0.9964770 1.0677694 1.0951424 1.1060503 1.1179594 1.1757843 1.1868759 1.1990247 1.2132937 1.2272484 1.2614143 1.2618556 1.2953341 1.3123337 1.3969725 1.4588309 1.4755262 1.5314171 1.5383383 1.5971180 1.6732644 1.7189453 1.8227609 1.8281380 1.8820061 1.9012721 1.9185954 1.9701519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2247.690 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.66667 1.00000 655 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850461 -3.3829713 -3.3820699 -3.3800120 -3.3764040 -3.3759602 -2.0033469 -2.0033000 -2.0032439 -2.0031741 -2.0030941 -2.0030027 -2.0023199 -2.0023084 -2.0022300 -2.0021129 -1.4556543 -0.4126628 -0.3822048 -0.3732247 -0.2378085 -0.1960728 0.2409428 0.2481059 0.3121459 0.3171270 0.3361262 0.3468452 0.3899028 0.4209550 0.4412617 0.4626047 0.4729413 0.4864459 0.5473317 0.5731295 0.5956215 0.6479637 0.7313707 0.8343576 0.9267602 0.9435525 0.9479163 1.0125729 1.0732043 1.0911795 1.1094336 1.1095294 1.1511433 1.1663397 1.1911801 1.1986234 1.2272166 1.2671051 1.2714434 1.2907391 1.2949500 1.3638008 1.4880559 1.5138665 1.5460345 1.5707412 1.6190359 1.6697142 1.7247625 1.7939228 1.8258340 1.8373685 1.8932126 1.9336951 1.9480830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2267.123 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.23810 0.71429 1.00000 656 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852925 -3.3829949 -3.3820463 -3.3797714 -3.3764276 -3.3759378 -2.0033625 -2.0033036 -2.0032268 -2.0031871 -2.0031044 -2.0029673 -2.0023484 -2.0023127 -2.0022358 -2.0021110 -1.4556438 -0.4023978 -0.3836085 -0.3831238 -0.2373083 -0.1964338 0.2407191 0.2682933 0.2957439 0.3171525 0.3325451 0.3498155 0.3864844 0.4220438 0.4374441 0.4657992 0.4744289 0.4916817 0.5536103 0.5565390 0.5757066 0.6447084 0.7567961 0.8087657 0.9375298 0.9862809 0.9993079 1.0221178 1.0573678 1.0591253 1.0822366 1.1006206 1.1499636 1.1524446 1.1882307 1.1963204 1.2342765 1.2648802 1.2839902 1.2926031 1.2980392 1.3272362 1.4794726 1.5310762 1.5976331 1.6235912 1.6335069 1.6766564 1.7182448 1.7680191 1.7759492 1.7955713 1.9130491 1.9266121 1.9339658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2296.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.020 454.546 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.57143 657 MATRIX SIZE 701 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849966 -3.3849966 -3.3799915 -3.3799915 -3.3767337 -3.3756557 -2.0032707 -2.0032560 -2.0032560 -2.0031492 -2.0031216 -2.0031216 -2.0023276 -2.0022711 -2.0022255 -2.0021958 -1.4607845 -0.4142482 -0.3577229 -0.3577229 -0.2833158 -0.1995905 0.2199011 0.2851831 0.3061762 0.3061762 0.3516712 0.3832343 0.3832343 0.4519067 0.4693256 0.4968986 0.5259116 0.5259116 0.5407232 0.6024560 0.6360678 0.7117248 0.7117248 0.7998479 0.8867919 0.9087496 0.9757050 0.9757050 0.9770056 0.9795244 1.0463032 1.0788735 1.0788735 1.1682104 1.1845434 1.1892452 1.1892452 1.2475469 1.2644925 1.2644925 1.3396853 1.3813964 1.4879904 1.4879904 1.5556502 1.5910755 1.6042428 1.6200377 1.6200377 1.7247495 1.7574224 1.8304670 1.8304670 1.8879524 1.9140824 1.9140824 1.9719805 1.9995824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 693.359 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.230 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.95238 0.61905 658 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849692 -3.3849683 -3.3800205 -3.3800183 -3.3767273 -3.3756640 -2.0032537 -2.0032453 -2.0031954 -2.0031299 -2.0031295 -2.0030808 -2.0022502 -2.0022274 -2.0022233 -2.0021698 -1.4606754 -0.4147106 -0.3602570 -0.3575640 -0.2773926 -0.2029220 0.2241610 0.2822784 0.3057955 0.3064473 0.3525204 0.3805830 0.3828889 0.4516706 0.4727713 0.4961374 0.5213745 0.5226584 0.5467611 0.5919821 0.6391522 0.7076620 0.7095760 0.8046551 0.8941933 0.9046304 0.9562191 0.9758176 0.9924543 0.9940770 1.0441982 1.0748806 1.0789578 1.1694540 1.1811025 1.1918077 1.1920823 1.2506686 1.2674996 1.2675603 1.3409739 1.3846647 1.4815420 1.4864336 1.5549910 1.6038838 1.6052230 1.6272650 1.6369039 1.7376062 1.7589672 1.8073758 1.8154664 1.8765148 1.8966806 1.9009676 1.9812877 1.9942980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2125.427 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 719.721 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.574 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90476 0.66667 659 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848923 -3.3848836 -3.3801094 -3.3801000 -3.3767086 -3.3756813 -2.0032843 -2.0032529 -2.0032010 -2.0031561 -2.0031301 -2.0030927 -2.0023097 -2.0022522 -2.0022380 -2.0021712 -1.4603605 -0.4135881 -0.3670236 -0.3571077 -0.2694210 -0.2054827 0.2302074 0.2770736 0.3059378 0.3085568 0.3549712 0.3719233 0.3806790 0.4518526 0.4768101 0.4937712 0.5126325 0.5134436 0.5576249 0.5828786 0.6448852 0.7013437 0.7073091 0.8165204 0.8820608 0.9175718 0.9340025 0.9564735 0.9966050 1.0200748 1.0596715 1.0842357 1.0920100 1.1727715 1.1741863 1.1944971 1.1947189 1.2513920 1.2673028 1.2696723 1.3453564 1.3913141 1.4575616 1.4672064 1.5448897 1.5974392 1.6302828 1.6317499 1.6689858 1.7221550 1.7879599 1.8080904 1.8110432 1.8735032 1.8828171 1.8939920 1.9956327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 696.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 445.513 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.95238 0.66667 660 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850092 -3.3848730 -3.3801155 -3.3799803 -3.3767209 -3.3756712 -2.0032651 -2.0032538 -2.0031931 -2.0031400 -2.0031183 -2.0030891 -2.0022749 -2.0022546 -2.0022321 -2.0021642 -1.4605665 -0.4150425 -0.3611142 -0.3589211 -0.2717862 -0.2061498 0.2282236 0.2793617 0.3057824 0.3066162 0.3533123 0.3778799 0.3824804 0.4516003 0.4763313 0.4953661 0.5162286 0.5224883 0.5498149 0.5825757 0.6421745 0.7029818 0.7086883 0.8084134 0.8996491 0.9037941 0.9505474 0.9759660 0.9825629 1.0162858 1.0387430 1.0766345 1.0807565 1.1709781 1.1814481 1.1911102 1.1937025 1.2532584 1.2654499 1.2718589 1.3398819 1.3916987 1.4595980 1.5138493 1.5513535 1.5894826 1.6108376 1.6265375 1.6594614 1.7520746 1.7619512 1.7907018 1.8068944 1.8680080 1.8720365 1.8996653 1.9858980 1.9869531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2286.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 725.926 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.85714 0.71429 661 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847622 -3.3847428 -3.3802547 -3.3802351 -3.3766782 -3.3757100 -2.0033060 -2.0032523 -2.0032068 -2.0031897 -2.0031270 -2.0030879 -2.0023108 -2.0022824 -2.0022706 -2.0021693 -1.4598668 -0.4109158 -0.3765382 -0.3563918 -0.2612973 -0.2065957 0.2369602 0.2703259 0.3067311 0.3121291 0.3588313 0.3589345 0.3767063 0.4512154 0.4787522 0.4898676 0.5032401 0.5052656 0.5693585 0.5752866 0.6505406 0.6981092 0.7056853 0.8289524 0.8626637 0.9114996 0.9127321 0.9651216 0.9818192 1.0509622 1.0870280 1.1085272 1.1134175 1.1649764 1.1785539 1.1950978 1.1958378 1.2507987 1.2634810 1.2720919 1.3531015 1.3974547 1.4325604 1.4438678 1.5276399 1.5805365 1.6121453 1.6498195 1.7027016 1.7077470 1.8096206 1.8286642 1.8493686 1.8806505 1.8926068 1.8958983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2180.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 738.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 301.500 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.90476 0.71429 662 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849961 -3.3847273 -3.3802660 -3.3799997 -3.3767036 -3.3756886 -2.0032883 -2.0032642 -2.0032138 -2.0031804 -2.0031476 -2.0031130 -2.0022954 -2.0022832 -2.0022766 -2.0021782 -1.4602523 -0.4137630 -0.3671226 -0.3589549 -0.2645621 -0.2082768 0.2339326 0.2743788 0.3060619 0.3087652 0.3556744 0.3694334 0.3800880 0.4520113 0.4797672 0.4930582 0.5078572 0.5153882 0.5576649 0.5752325 0.6469791 0.6960688 0.7085653 0.8174602 0.8837705 0.9200647 0.9330932 0.9561890 0.9988314 1.0217327 1.0528129 1.0884424 1.1016793 1.1751814 1.1766935 1.1924468 1.1935115 1.2536239 1.2619029 1.2737291 1.3434689 1.3995336 1.4331751 1.5089298 1.5364448 1.5879040 1.6087944 1.6336227 1.6873399 1.7331761 1.7781789 1.8082476 1.8158344 1.8567359 1.8707603 1.9031986 1.9904590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2257.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80952 0.76190 663 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845844 -3.3845529 -3.3804506 -3.3804179 -3.3766344 -3.3757485 -2.0033104 -2.0032528 -2.0032069 -2.0031766 -2.0031145 -2.0030813 -2.0023157 -2.0022875 -2.0022633 -2.0021499 -1.4592368 -0.4068712 -0.3874374 -0.3554758 -0.2545899 -0.2057343 0.2428641 0.2627988 0.3082491 0.3166149 0.3441202 0.3642774 0.3712944 0.4489701 0.4754367 0.4845289 0.4936176 0.5028329 0.5715975 0.5807715 0.6517901 0.7008139 0.7051608 0.8300603 0.8577924 0.8818732 0.8942897 0.9594176 1.0050427 1.0800046 1.1184554 1.1381697 1.1408496 1.1576149 1.1850406 1.1936136 1.1969963 1.2482235 1.2580370 1.2757801 1.3601174 1.3953145 1.4115930 1.4315891 1.5056092 1.5481016 1.5819504 1.6554874 1.7019712 1.7542285 1.8141437 1.8630388 1.8864073 1.9098655 1.9139098 1.9365063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2190.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 730.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.215 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.85714 0.76190 664 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849274 -3.3845307 -3.3804666 -3.3800749 -3.3766734 -3.3757158 -2.0033154 -2.0032659 -2.0032044 -2.0031934 -2.0031523 -2.0030940 -2.0023178 -2.0022981 -2.0022744 -2.0021756 -1.4597596 -0.4109173 -0.3763992 -0.3582372 -0.2575231 -0.2086054 0.2402428 0.2680792 0.3068681 0.3124056 0.3565630 0.3595780 0.3759859 0.4515602 0.4796518 0.4892715 0.4997267 0.5083880 0.5657071 0.5716305 0.6499953 0.6937546 0.7085383 0.8242455 0.8696411 0.8978687 0.9279442 0.9630303 0.9939413 1.0417622 1.0802884 1.1112923 1.1301963 1.1674223 1.1813453 1.1915724 1.1964527 1.2512097 1.2585408 1.2751964 1.3504003 1.3984099 1.4187347 1.4824425 1.5150540 1.5759649 1.5997638 1.6477633 1.6958271 1.7315827 1.7954633 1.8139262 1.8640428 1.8675156 1.8986035 1.9114861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2162.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 709.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.684 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.09524 0.90476 0.76190 665 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850505 -3.3845173 -3.3804771 -3.3799506 -3.3766854 -3.3757041 -2.0032981 -2.0032532 -2.0032108 -2.0031822 -2.0031651 -2.0030933 -2.0022970 -2.0022877 -2.0022550 -2.0021690 -1.4599398 -0.4123376 -0.3692040 -0.3623954 -0.2586812 -0.2096341 0.2393204 0.2702397 0.3068140 0.3101801 0.3578285 0.3617782 0.3774935 0.4527698 0.4808698 0.4909571 0.5005426 0.5129884 0.5597269 0.5702212 0.6467253 0.6918453 0.7112764 0.8171512 0.8816729 0.9060975 0.9448390 0.9739726 0.9856509 1.0365772 1.0417197 1.1008012 1.1279129 1.1760668 1.1807524 1.1912166 1.1922860 1.2544490 1.2555487 1.2763714 1.3453163 1.3984857 1.4176283 1.5087612 1.5449777 1.5736245 1.6052475 1.6272196 1.7112448 1.7419596 1.7554968 1.8050686 1.8391522 1.8626344 1.8798779 1.9207511 1.9917783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 707.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76190 0.80952 666 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843600 -3.3843169 -3.3806926 -3.3806481 -3.3765830 -3.3757960 -2.0033008 -2.0032407 -2.0032146 -2.0031748 -2.0031417 -2.0030582 -2.0023104 -2.0022801 -2.0022737 -2.0021506 -1.4585253 -0.4024549 -0.3979003 -0.3544402 -0.2500770 -0.2029621 0.2459170 0.2548292 0.3105291 0.3215389 0.3318779 0.3645987 0.3711224 0.4453471 0.4699039 0.4779121 0.4837907 0.5012467 0.5746510 0.5909584 0.6493798 0.7026338 0.7058118 0.8249556 0.8543011 0.8706749 0.8799231 0.9355901 1.0484241 1.0935698 1.1492218 1.1606143 1.1659997 1.1692776 1.1875268 1.1925701 1.2054572 1.2408737 1.2540625 1.2800815 1.3556323 1.3880896 1.3960406 1.4394311 1.4820870 1.4933237 1.5682524 1.6553932 1.7069461 1.8070902 1.8210849 1.8922379 1.9005141 1.9568667 1.9593258 1.9803418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2296.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.80952 0.80952 667 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848045 -3.3842890 -3.3807127 -3.3802042 -3.3766301 -3.3757535 -2.0033240 -2.0032523 -2.0032091 -2.0031824 -2.0031480 -2.0030880 -2.0023180 -2.0022817 -2.0022735 -2.0021576 -1.4591309 -0.4066804 -0.3872000 -0.3572602 -0.2520915 -0.2067413 0.2455598 0.2612239 0.3083600 0.3169478 0.3421542 0.3647853 0.3704984 0.4492091 0.4743671 0.4840584 0.4918204 0.5059475 0.5659870 0.5800773 0.6481427 0.6968460 0.7094595 0.8232423 0.8605309 0.8778850 0.9073635 0.9637319 1.0113970 1.0750540 1.1088348 1.1390364 1.1565916 1.1608078 1.1866045 1.1894560 1.2004390 1.2448426 1.2563546 1.2770577 1.3539172 1.3833419 1.4244205 1.4553265 1.4903905 1.5544167 1.5736268 1.6569421 1.6945848 1.7633813 1.8030356 1.8377995 1.8903957 1.9190877 1.9267034 1.9496701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2306.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 732.166 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.85714 0.80952 668 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850481 -3.3842639 -3.3807341 -3.3799607 -3.3766546 -3.3757309 -2.0033205 -2.0032523 -2.0032047 -2.0031919 -2.0031703 -2.0030908 -2.0022886 -2.0022862 -2.0022752 -2.0021505 -1.4594497 -0.4093709 -0.3765807 -0.3630102 -0.2533010 -0.2089604 0.2453578 0.2651825 0.3077391 0.3131978 0.3498903 0.3613987 0.3733562 0.4526254 0.4769865 0.4874543 0.4932882 0.5101862 0.5630826 0.5694598 0.6410326 0.6960391 0.7122504 0.8094519 0.8783338 0.8922781 0.9533458 0.9725736 1.0095189 1.0247328 1.0651620 1.1225973 1.1557440 1.1673516 1.1858099 1.1897610 1.1957273 1.2452028 1.2568306 1.2774299 1.3464339 1.3802770 1.4252728 1.4752544 1.5419890 1.5703998 1.6065533 1.6339488 1.7066492 1.7446543 1.7677955 1.7896963 1.8804568 1.8884275 1.9112680 1.9403311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1127.998 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.71429 0.85714 669 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840960 -3.3840391 -3.3809767 -3.3809186 -3.3765221 -3.3758520 -2.0033128 -2.0032397 -2.0032102 -2.0031461 -2.0031419 -2.0030460 -2.0023202 -2.0022613 -2.0022602 -2.0021439 -1.4577949 -0.4100446 -0.3950626 -0.3533741 -0.2474275 -0.1993111 0.2426916 0.2485326 0.3135555 0.3257754 0.3265862 0.3575208 0.3789067 0.4415070 0.4645924 0.4703453 0.4737043 0.4965962 0.5839665 0.5992646 0.6465250 0.6953060 0.7069256 0.8227321 0.8460323 0.8706726 0.8855799 0.9137993 1.0798321 1.1014025 1.1385838 1.1797126 1.1813584 1.1887749 1.1960244 1.2074135 1.2339193 1.2380328 1.2504100 1.2846665 1.3370782 1.3843044 1.3937408 1.4334986 1.4570372 1.4647679 1.5617781 1.6552656 1.7119587 1.8378590 1.8619814 1.9058124 1.9198200 1.9715930 1.9995628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 837.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04762 0.76190 0.85714 670 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846292 -3.3840077 -3.3809991 -3.3803841 -3.3765778 -3.3758001 -2.0033165 -2.0032475 -2.0032017 -2.0031550 -2.0031361 -2.0030555 -2.0023171 -2.0022692 -2.0022550 -2.0021413 -1.4584209 -0.4017897 -0.3979296 -0.3561440 -0.2486927 -0.2031157 0.2477586 0.2541685 0.3105655 0.3219338 0.3302201 0.3639380 0.3713849 0.4451196 0.4682639 0.4776060 0.4832319 0.5032880 0.5698127 0.5906156 0.6445035 0.6964587 0.7107864 0.8244830 0.8458356 0.8692366 0.9002942 0.9406317 1.0531373 1.0977966 1.1414728 1.1443780 1.1699821 1.1871072 1.1877278 1.1907956 1.2085748 1.2373229 1.2539661 1.2797881 1.3429706 1.3788025 1.4260936 1.4441865 1.4650606 1.5124919 1.5624926 1.6575433 1.7012647 1.8019917 1.8152737 1.8684081 1.9193759 1.9564720 1.9636982 1.9937144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2171.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 785.150 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.525 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.80952 0.85714 671 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849891 -3.3839712 -3.3810312 -3.3800276 -3.3766148 -3.3757672 -2.0033376 -2.0032445 -2.0032122 -2.0031882 -2.0031681 -2.0030953 -2.0023215 -2.0023009 -2.0022705 -2.0021623 -1.4588243 -0.4050428 -0.3867213 -0.3621743 -0.2494100 -0.2062112 0.2502199 0.2599298 0.3090647 0.3173870 0.3361943 0.3663036 0.3680474 0.4499120 0.4697889 0.4826311 0.4870002 0.5083610 0.5627014 0.5776797 0.6329668 0.7015113 0.7130338 0.8001652 0.8652609 0.8958305 0.9327169 0.9782738 1.0257112 1.0549307 1.0913850 1.1463971 1.1564978 1.1799235 1.1842614 1.1915339 1.2011204 1.2365957 1.2571878 1.2778537 1.3370779 1.3676245 1.4353793 1.4532873 1.5231986 1.5618921 1.5879496 1.6557091 1.6881178 1.7639862 1.7816491 1.8045072 1.9107578 1.9269731 1.9522300 1.9648733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2116.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.85714 0.85714 672 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851124 -3.3839592 -3.3810417 -3.3799025 -3.3766263 -3.3757560 -2.0032978 -2.0032500 -2.0031929 -2.0031840 -2.0031638 -2.0030814 -2.0022788 -2.0022740 -2.0022532 -2.0021413 -1.4589635 -0.4063514 -0.3791174 -0.3677592 -0.2496628 -0.2073756 0.2511507 0.2621307 0.3089802 0.3150366 0.3391584 0.3645031 0.3693770 0.4530745 0.4697437 0.4844441 0.4865100 0.5106021 0.5657381 0.5672863 0.6269119 0.7077166 0.7112839 0.7891621 0.8743284 0.9089419 0.9807978 0.9930249 0.9945617 1.0401625 1.0499891 1.1426182 1.1579638 1.1783955 1.1903066 1.1911402 1.1948477 1.2351945 1.2586760 1.2784447 1.3346445 1.3640690 1.4354070 1.4572313 1.5664222 1.5782570 1.6129190 1.6270204 1.7144191 1.7425449 1.7561442 1.7709334 1.9024879 1.9226508 1.9259027 1.9775532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66667 0.90476 673 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837968 -3.3837268 -3.3812960 -3.3812242 -3.3764536 -3.3759163 -2.0033126 -2.0032362 -2.0032227 -2.0031406 -2.0031314 -2.0030520 -2.0023236 -2.0022721 -2.0022533 -2.0021403 -1.4571107 -0.4194845 -0.3889032 -0.3523731 -0.2456127 -0.1963687 0.2322766 0.2467573 0.3172686 0.3260632 0.3311198 0.3502380 0.3877370 0.4385119 0.4595219 0.4623064 0.4633202 0.4898081 0.5940071 0.6056296 0.6457690 0.6828332 0.7067255 0.8124565 0.8616636 0.8675967 0.8964958 0.9071575 1.0763453 1.1187746 1.1308472 1.1708852 1.1783009 1.1920962 1.2060993 1.2345817 1.2390623 1.2486677 1.2887611 1.2946322 1.3214530 1.3700483 1.3729833 1.4076557 1.4646764 1.4823207 1.5591513 1.6568401 1.7155446 1.8601671 1.8747065 1.9067690 1.9615539 1.9644678 1.9943399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2199.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.71429 0.90476 674 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844079 -3.3836935 -3.3813200 -3.3806124 -3.3765179 -3.3758554 -2.0033265 -2.0032335 -2.0032063 -2.0031473 -2.0031411 -2.0030439 -2.0023236 -2.0022638 -2.0022575 -2.0021415 -1.4576919 -0.4094930 -0.3948388 -0.3549939 -0.2466991 -0.1990631 0.2435958 0.2487222 0.3134492 0.3245300 0.3270678 0.3568948 0.3790722 0.4406570 0.4626743 0.4702175 0.4744599 0.4975739 0.5770749 0.6013586 0.6422146 0.6895022 0.7075169 0.8324129 0.8405365 0.8612894 0.9074547 0.9182803 1.0877479 1.1051686 1.1305789 1.1719209 1.1787831 1.1904134 1.1919767 1.2174359 1.2311361 1.2370796 1.2488369 1.2833874 1.3242154 1.3828164 1.4158619 1.4284966 1.4628368 1.4779967 1.5591450 1.6571749 1.7076611 1.8279747 1.8563190 1.8906406 1.9303876 1.9760910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2257.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.76190 0.90476 675 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848745 -3.3836465 -3.3813618 -3.3801486 -3.3765641 -3.3758127 -2.0033399 -2.0032332 -2.0032045 -2.0031604 -2.0031560 -2.0030545 -2.0023199 -2.0022779 -2.0022589 -2.0021406 -1.4581178 -0.3999454 -0.3972738 -0.3609441 -0.2469863 -0.2022231 0.2511424 0.2550121 0.3109364 0.3221800 0.3250722 0.3618932 0.3724700 0.4444317 0.4636637 0.4766504 0.4809500 0.5044501 0.5640812 0.5891417 0.6265366 0.6984776 0.7116643 0.8033348 0.8571808 0.8907178 0.9289343 0.9560647 1.0628012 1.0915184 1.1182942 1.1354885 1.1731354 1.1834436 1.1886369 1.2027734 1.2064367 1.2336855 1.2556474 1.2785739 1.3198317 1.3596538 1.4446613 1.4516621 1.5007803 1.5404071 1.5679059 1.6657949 1.6898636 1.7858002 1.7950484 1.8426648 1.9392653 1.9594173 1.9741005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2267.123 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.80952 0.90476 676 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851186 -3.3836216 -3.3813837 -3.3799061 -3.3765883 -3.3757898 -2.0033392 -2.0032279 -2.0031907 -2.0031751 -2.0031707 -2.0030686 -2.0022991 -2.0022831 -2.0022594 -2.0021387 -1.4583430 -0.4020473 -0.3865819 -0.3688784 -0.2470202 -0.2042494 0.2538554 0.2612302 0.3103404 0.3182748 0.3262650 0.3644711 0.3689243 0.4503088 0.4613042 0.4802362 0.4813998 0.5089614 0.5639638 0.5743916 0.6136701 0.7047386 0.7206788 0.7746037 0.8731644 0.9268489 0.9631545 0.9986284 1.0290717 1.0454543 1.0703295 1.1435228 1.1687124 1.1839052 1.1872249 1.1955445 1.1984378 1.2298673 1.2602979 1.2787419 1.3169048 1.3480925 1.4452920 1.4591072 1.5671336 1.5717699 1.6146390 1.6419144 1.6928634 1.7600218 1.7628088 1.7742505 1.9231179 1.9385124 1.9580067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2044.267 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.61905 0.95238 677 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834688 -3.3833880 -3.3816401 -3.3815574 -3.3763797 -3.3759884 -2.0033476 -2.0032619 -2.0032275 -2.0031490 -2.0031121 -2.0030355 -2.0022807 -2.0022583 -2.0022387 -2.0021200 -1.4565343 -0.4272071 -0.3830849 -0.3515279 -0.2435667 -0.1955365 0.2218029 0.2467527 0.3215844 0.3291554 0.3349279 0.3431733 0.3974106 0.4367953 0.4526447 0.4544668 0.4548679 0.4825332 0.5956247 0.6106163 0.6502875 0.6756551 0.7028802 0.8053502 0.8716833 0.8799339 0.8853197 0.9382489 1.0659409 1.0942605 1.1529373 1.1591124 1.1634510 1.1854676 1.2158036 1.2245246 1.2455727 1.2775906 1.2922088 1.3064372 1.3223505 1.3515540 1.3590670 1.4314177 1.4841151 1.5168264 1.5607148 1.6598351 1.7138823 1.8091623 1.8809995 1.9259605 1.9310238 1.9844097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2180.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.66667 0.95238 678 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841441 -3.3833533 -3.3816666 -3.3808826 -3.3764503 -3.3759191 -2.0033320 -2.0032369 -2.0032228 -2.0031445 -2.0031275 -2.0030307 -2.0023136 -2.0022634 -2.0022436 -2.0021247 -1.4570090 -0.4189627 -0.3885699 -0.3539134 -0.2450956 -0.1961345 0.2332430 0.2466929 0.3169265 0.3252249 0.3317884 0.3497295 0.3877596 0.4369568 0.4569699 0.4623992 0.4658388 0.4901072 0.5828210 0.6115637 0.6428601 0.6794520 0.7009894 0.8254512 0.8544220 0.8695759 0.8997791 0.9226941 1.0859226 1.1117130 1.1315144 1.1599819 1.1849047 1.1894288 1.2017938 1.2385551 1.2407441 1.2458536 1.2693748 1.2987717 1.3092684 1.3837027 1.3959877 1.4029135 1.4744402 1.4867313 1.5595991 1.6584323 1.7127474 1.8575504 1.8745423 1.8939075 1.9312669 1.9759091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2366.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 712.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.71429 0.95238 679 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847058 -3.3832973 -3.3817176 -3.3803228 -3.3765063 -3.3758664 -2.0033333 -2.0032326 -2.0032296 -2.0031561 -2.0031349 -2.0030365 -2.0022913 -2.0022739 -2.0022459 -2.0021280 -1.4573925 -0.4082438 -0.3934049 -0.3596053 -0.2453173 -0.1983690 0.2478763 0.2485801 0.3133638 0.3203701 0.3276663 0.3552853 0.3797680 0.4382821 0.4583459 0.4698069 0.4750351 0.4977382 0.5664158 0.6021144 0.6231996 0.6921803 0.7006053 0.8228546 0.8551026 0.8809209 0.9319411 0.9387332 1.0965754 1.1082024 1.1196618 1.1530498 1.1648257 1.1822010 1.1991115 1.2096842 1.2220984 1.2431467 1.2521626 1.2820260 1.3044305 1.3613803 1.4486811 1.4573410 1.4842187 1.5043093 1.5678644 1.6640039 1.7025292 1.8096016 1.8324899 1.8645898 1.9452163 1.9778981 1.9921883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2408.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 725.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.76190 0.95238 680 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850672 -3.3832611 -3.3817504 -3.3799657 -3.3765416 -3.3758330 -2.0033406 -2.0032318 -2.0032119 -2.0031736 -2.0031528 -2.0030348 -2.0022859 -2.0022841 -2.0022465 -2.0021256 -1.4576421 -0.3970861 -0.3960953 -0.3679810 -0.2450928 -0.2005751 0.2512007 0.2615391 0.3118625 0.3156750 0.3229273 0.3590578 0.3744888 0.4426072 0.4563399 0.4750004 0.4777305 0.5042668 0.5615444 0.5852720 0.6040982 0.6944515 0.7189275 0.7838294 0.8768372 0.9276307 0.9578001 0.9773298 1.0701734 1.0776155 1.0940380 1.1266619 1.1695895 1.1850998 1.1915753 1.1966326 1.2014299 1.2383006 1.2604259 1.2795800 1.3018363 1.3386286 1.4567919 1.4699319 1.5526343 1.5662414 1.5886484 1.6741580 1.6783781 1.7690524 1.7769921 1.8131879 1.9405126 1.9498389 1.9790270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2247.690 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.80952 0.95238 681 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851905 -3.3832482 -3.3817629 -3.3798436 -3.3765529 -3.3758214 -2.0033478 -2.0032384 -2.0032040 -2.0031709 -2.0031482 -2.0030648 -2.0023117 -2.0022840 -2.0022395 -2.0021304 -1.4577287 -0.3978928 -0.3888047 -0.3744397 -0.2449594 -0.2014659 0.2524578 0.2675752 0.3114349 0.3139033 0.3203197 0.3604030 0.3726512 0.4495777 0.4500437 0.4768514 0.4775461 0.5070743 0.5690098 0.5702963 0.5962868 0.6943186 0.7413169 0.7548368 0.8851731 0.9570415 0.9996087 1.0016642 1.0155684 1.0487697 1.0753822 1.1300228 1.1787579 1.1863710 1.1891814 1.1908227 1.1918266 1.2353417 1.2643158 1.2807330 1.3006418 1.3307749 1.4570542 1.4735166 1.5789193 1.6042991 1.6296432 1.6356229 1.6926763 1.7538436 1.7592064 1.7659212 1.9206287 1.9531432 1.9610003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2265.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1007.030 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.446 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.57143 1.00000 682 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3831170 -3.3830287 -3.3820028 -3.3819134 -3.3763019 -3.3760632 -2.0032968 -2.0032907 -2.0032047 -2.0031616 -2.0030512 -2.0030395 -2.0022886 -2.0022865 -2.0022230 -2.0021116 -1.4561184 -0.4327213 -0.3783746 -0.3509169 -0.2404886 -0.1976514 0.2142766 0.2489459 0.3263934 0.3314861 0.3366370 0.3374672 0.4076965 0.4363800 0.4417608 0.4476774 0.4515824 0.4757946 0.5868721 0.6151298 0.6548837 0.6832746 0.6941820 0.8039959 0.8804130 0.8834021 0.8951835 0.9742476 1.0541845 1.0701042 1.1410840 1.1450140 1.1615760 1.1749777 1.2118867 1.2212408 1.2450948 1.2679644 1.2907683 1.2953129 1.3336913 1.3385104 1.3980702 1.4833139 1.5161410 1.5614379 1.5673370 1.6647029 1.6815095 1.7716223 1.8471342 1.8936418 1.9329026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2336.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.61905 1.00000 683 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838428 -3.3829944 -3.3820333 -3.3811871 -3.3763774 -3.3759900 -2.0033578 -2.0032690 -2.0032318 -2.0031474 -2.0030904 -2.0030360 -2.0022858 -2.0022688 -2.0022336 -2.0021243 -1.4564337 -0.4266811 -0.3827281 -0.3530011 -0.2429915 -0.1955179 0.2227593 0.2464212 0.3208848 0.3287115 0.3358639 0.3428390 0.3972043 0.4341297 0.4510243 0.4548517 0.4578911 0.4823839 0.5836364 0.6174786 0.6460591 0.6769438 0.6924754 0.8215182 0.8569677 0.8879149 0.8977747 0.9458491 1.0708265 1.0930590 1.1427007 1.1479529 1.1764623 1.1793056 1.2139941 1.2292294 1.2482474 1.2690012 1.2736261 1.3014804 1.3256727 1.3631103 1.3828662 1.4270432 1.4957573 1.5184115 1.5635598 1.6620240 1.7132845 1.8118582 1.8801680 1.9027129 1.9306469 1.9773341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2209.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.66667 1.00000 684 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844887 -3.3829303 -3.3820935 -3.3805448 -3.3764413 -3.3759275 -2.0033401 -2.0032603 -2.0032475 -2.0031533 -2.0031073 -2.0030223 -2.0023168 -2.0022726 -2.0022444 -2.0021252 -1.4567130 -0.4175822 -0.3872281 -0.3583240 -0.2435937 -0.1959332 0.2370051 0.2461060 0.3162607 0.3224515 0.3328988 0.3486332 0.3879780 0.4329219 0.4530464 0.4626106 0.4689938 0.4895937 0.5676002 0.6138770 0.6233464 0.6851826 0.6885010 0.8417122 0.8563164 0.8870082 0.9109780 0.9525210 1.0893600 1.1113759 1.1307032 1.1409754 1.1725301 1.1884995 1.1976006 1.2217699 1.2387816 1.2500211 1.2521509 1.2962487 1.2985212 1.3799203 1.4249270 1.4486660 1.4932397 1.4992420 1.5719042 1.6641977 1.7126908 1.8442180 1.8688511 1.8693717 1.9032088 1.9696003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2143.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 737.634 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.71429 1.00000 685 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849577 -3.3828841 -3.3821386 -3.3800831 -3.3764872 -3.3758844 -2.0033480 -2.0032607 -2.0032400 -2.0031654 -2.0031398 -2.0030454 -2.0023257 -2.0023145 -2.0022468 -2.0021318 -1.4569225 -0.4064332 -0.3908669 -0.3665400 -0.2433124 -0.1974864 0.2475464 0.2549401 0.3130495 0.3138822 0.3283597 0.3533436 0.3811240 0.4342964 0.4522387 0.4689912 0.4747051 0.4968794 0.5588330 0.5972698 0.5988323 0.6810492 0.7102203 0.8102905 0.8839535 0.9145549 0.9516517 0.9710447 1.0998398 1.1002111 1.1149459 1.1230036 1.1538163 1.1701298 1.1911503 1.2010954 1.2202896 1.2509634 1.2592509 1.2833544 1.2946345 1.3438428 1.4676569 1.4808838 1.5344618 1.5350260 1.5886026 1.6709707 1.6995447 1.7901190 1.8073118 1.8405196 1.9399525 1.9581809 1.9851243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2267.123 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.19048 0.76190 1.00000 686 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852030 -3.3828602 -3.3821613 -3.3798401 -3.3765104 -3.3758613 -2.0033420 -2.0032501 -2.0032371 -2.0031655 -2.0031370 -2.0030300 -2.0023045 -2.0023009 -2.0022435 -2.0021228 -1.4570347 -0.3955611 -0.3928829 -0.3758226 -0.2429578 -0.1987027 0.2490830 0.2714374 0.3022960 0.3137792 0.3241508 0.3560712 0.3774819 0.4385940 0.4476809 0.4725939 0.4755058 0.5022216 0.5633297 0.5779635 0.5834415 0.6789577 0.7377678 0.7735580 0.8988700 0.9719355 0.9842896 1.0006390 1.0448669 1.0604020 1.1032981 1.1118668 1.1608481 1.1648336 1.1916571 1.1919027 1.2139225 1.2469752 1.2676056 1.2852266 1.2926947 1.3223141 1.4652295 1.4911766 1.5922253 1.5977549 1.6146102 1.6614866 1.6907591 1.7583008 1.7676411 1.7882085 1.9253026 1.9475558 1.9647391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2190.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 765.907 Mflops Seclr4(Backtransform (CPU)) : 0.020 459.748 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.66667 687 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849970 -3.3849970 -3.3799916 -3.3799916 -3.3767336 -3.3756602 -2.0032639 -2.0032639 -2.0032625 -2.0031566 -2.0031276 -2.0031276 -2.0023263 -2.0022860 -2.0022713 -2.0022010 -1.4607813 -0.4165277 -0.3577187 -0.3577187 -0.2745204 -0.2068878 0.2260094 0.2818089 0.3050801 0.3050801 0.3516789 0.3842787 0.3842787 0.4505945 0.4757749 0.4969105 0.5280618 0.5280618 0.5407229 0.5803345 0.6397476 0.7083271 0.7083271 0.7990615 0.8890992 0.9241899 0.9766889 0.9824576 0.9824576 0.9895264 1.0327084 1.0640942 1.0640942 1.1686094 1.1831750 1.1918115 1.1918115 1.2544649 1.2677695 1.2677695 1.3339285 1.3924379 1.5107517 1.5107517 1.5545751 1.5933948 1.5962292 1.6302699 1.6302699 1.7496272 1.7497651 1.7977973 1.7977973 1.8619907 1.8833315 1.8833315 1.9558001 1.9715280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) : 0.6 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 682.692 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.230 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.95238 0.71429 688 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849694 -3.3849683 -3.3800203 -3.3800182 -3.3767271 -3.3756658 -2.0032560 -2.0032502 -2.0031864 -2.0031372 -2.0031249 -2.0030834 -2.0022555 -2.0022508 -2.0022241 -2.0021664 -1.4606724 -0.4167369 -0.3601753 -0.3575601 -0.2688031 -0.2102249 0.2299344 0.2788179 0.3048363 0.3056886 0.3525154 0.3814292 0.3837847 0.4505822 0.4798441 0.4961506 0.5226928 0.5243722 0.5474800 0.5712098 0.6432774 0.7038066 0.7067138 0.8036533 0.8974353 0.9173527 0.9567291 0.9768560 0.9983670 1.0022681 1.0338443 1.0623908 1.0697930 1.1705857 1.1824857 1.1929545 1.1943000 1.2566216 1.2693307 1.2704208 1.3317637 1.4026941 1.5006181 1.5072966 1.5557852 1.5901792 1.6026570 1.6343181 1.6507186 1.7446065 1.7681123 1.7861644 1.7881589 1.8560520 1.8697090 1.8727052 1.9623532 1.9667998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2286.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 703.590 Mflops Seclr4(Backtransform (CPU)) : 0.020 453.250 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90476 0.76190 689 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848925 -3.3848821 -3.3801109 -3.3800996 -3.3767091 -3.3756830 -2.0032955 -2.0032616 -2.0031999 -2.0031802 -2.0031177 -2.0030928 -2.0023097 -2.0022648 -2.0022627 -2.0021749 -1.4603579 -0.4152852 -0.3668376 -0.3571041 -0.2617491 -0.2120871 0.2352870 0.2735182 0.3051834 0.3083403 0.3549322 0.3724580 0.3813279 0.4510981 0.4836299 0.4937778 0.5133997 0.5152019 0.5586952 0.5644146 0.6503503 0.6956633 0.7055994 0.8153514 0.8918863 0.9207597 0.9322394 0.9509493 0.9967571 1.0279667 1.0549474 1.0788366 1.0919003 1.1747528 1.1777049 1.1929046 1.1960034 1.2559021 1.2662956 1.2714556 1.3369421 1.4121175 1.4745434 1.4845650 1.5404686 1.5779673 1.6248950 1.6257968 1.6863335 1.7174711 1.7889706 1.8008869 1.8087421 1.8622856 1.8648243 1.8688074 1.9740345 1.9920172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2257.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 705.435 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.582 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.95238 0.76190 690 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850094 -3.3848741 -3.3801156 -3.3799804 -3.3767215 -3.3756715 -2.0032699 -2.0032683 -2.0031888 -2.0031501 -2.0031350 -2.0030953 -2.0022808 -2.0022732 -2.0022371 -2.0021712 -1.4605638 -0.4167969 -0.3609902 -0.3589191 -0.2635138 -0.2133317 0.2335651 0.2759660 0.3048734 0.3061741 0.3532998 0.3787491 0.3830153 0.4507086 0.4839048 0.4953782 0.5172132 0.5238870 0.5505556 0.5631894 0.6469566 0.6973776 0.7075706 0.8074662 0.9067927 0.9100222 0.9469216 0.9822107 0.9859676 1.0220521 1.0285261 1.0638600 1.0793865 1.1723484 1.1828277 1.1935636 1.1940129 1.2584838 1.2661811 1.2731073 1.3299800 1.4141198 1.4766619 1.5360548 1.5496795 1.5754421 1.5983267 1.6370959 1.6699665 1.7534344 1.7537360 1.7823767 1.7991816 1.8495660 1.8536546 1.8747138 1.9592182 1.9669516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2043.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 249.053 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.644 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 2.1 K= 1.00000 0.85714 0.80952 691 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847632 -3.3847433 -3.3802550 -3.3802346 -3.3766779 -3.3757110 -2.0033124 -2.0032680 -2.0032065 -2.0031887 -2.0031483 -2.0030929 -2.0023179 -2.0022926 -2.0022848 -2.0021670 -1.4598647 -0.4122282 -0.3763413 -0.3563889 -0.2552852 -0.2116843 0.2410535 0.2669134 0.3062039 0.3123678 0.3588763 0.3591222 0.3770708 0.4507990 0.4826763 0.4898860 0.5036897 0.5095685 0.5599699 0.5703879 0.6571837 0.6901553 0.7054733 0.8288299 0.8698147 0.9041728 0.9090799 0.9673822 0.9794418 1.0581494 1.0845947 1.1084346 1.1201023 1.1685023 1.1806977 1.1939878 1.1964682 1.2521940 1.2616913 1.2737241 1.3472348 1.4173343 1.4492269 1.4582595 1.5156788 1.5623628 1.5891284 1.6438272 1.7033564 1.7251123 1.8031609 1.8139095 1.8628433 1.8735788 1.8765809 1.8993713 1.9921509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2326.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 715.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 458.445 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.90476 0.80952 692 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849961 -3.3847274 -3.3802664 -3.3799997 -3.3767019 -3.3756887 -2.0032982 -2.0032738 -2.0032159 -2.0031782 -2.0031502 -2.0031115 -2.0023172 -2.0022958 -2.0022824 -2.0021695 -1.4602501 -0.4151835 -0.3669511 -0.3589424 -0.2574082 -0.2145401 0.2385512 0.2710712 0.3053478 0.3087063 0.3556419 0.3700884 0.3803424 0.4514057 0.4864707 0.4930698 0.5086426 0.5172249 0.5567732 0.5597479 0.6535242 0.6881576 0.7089492 0.8167372 0.8906717 0.9168095 0.9341336 0.9563791 1.0033067 1.0206423 1.0507952 1.0800637 1.1072364 1.1767249 1.1797315 1.1923443 1.1947994 1.2571346 1.2611854 1.2739733 1.3359270 1.4225576 1.4492637 1.5224853 1.5310106 1.5654842 1.6066289 1.6339379 1.6972960 1.7261272 1.7652419 1.8019368 1.8188088 1.8535404 1.8681517 1.8817712 1.9663003 1.9913996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2171.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.788 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80952 0.85714 693 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845845 -3.3845541 -3.3804508 -3.3804187 -3.3766353 -3.3757488 -2.0033146 -2.0032672 -2.0032037 -2.0031961 -2.0031463 -2.0030935 -2.0023223 -2.0023020 -2.0022959 -2.0021589 -1.4592352 -0.4077407 -0.3873549 -0.3554745 -0.2507864 -0.2087212 0.2456662 0.2599274 0.3079459 0.3171293 0.3443017 0.3642354 0.3713752 0.4487354 0.4763473 0.4845351 0.4938875 0.5085987 0.5608227 0.5815054 0.6574730 0.6925856 0.7064680 0.8350198 0.8579031 0.8736904 0.8893805 0.9567695 1.0082158 1.0913983 1.1159033 1.1402329 1.1494013 1.1571960 1.1867943 1.1957906 1.1964226 1.2451175 1.2574209 1.2766503 1.3594724 1.4052032 1.4284190 1.4469779 1.4874823 1.5332207 1.5543055 1.6506827 1.7016884 1.7703648 1.8034181 1.8458550 1.8859440 1.9066005 1.9279904 1.9450882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2326.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 726.903 Mflops Seclr4(Backtransform (CPU)) : 0.030 301.500 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.85714 0.85714 694 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849271 -3.3845312 -3.3804665 -3.3800750 -3.3766719 -3.3757163 -2.0033200 -2.0032706 -2.0032014 -2.0031916 -2.0031563 -2.0030945 -2.0023173 -2.0023042 -2.0022778 -2.0021622 -1.4597579 -0.4119658 -0.3762408 -0.3582258 -0.2522990 -0.2130881 0.2439336 0.2650154 0.3063933 0.3126422 0.3569984 0.3595088 0.3760422 0.4512355 0.4827153 0.4892811 0.5005308 0.5129572 0.5545343 0.5694421 0.6566116 0.6853285 0.7100377 0.8240696 0.8738877 0.8911113 0.9267819 0.9652479 0.9925687 1.0475576 1.0788498 1.1077237 1.1387073 1.1696445 1.1829405 1.1928718 1.1963943 1.2501687 1.2596465 1.2750037 1.3465640 1.4118942 1.4401502 1.4863783 1.5104455 1.5527976 1.5935044 1.6399537 1.6982056 1.7395386 1.7902149 1.7941255 1.8633199 1.8828564 1.8935759 1.9099179 1.9859482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2316.193 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 701.877 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.644 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.09524 0.90476 0.85714 695 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850506 -3.3845184 -3.3804773 -3.3799506 -3.3766839 -3.3757051 -2.0033030 -2.0032723 -2.0032119 -2.0031811 -2.0031648 -2.0030980 -2.0023003 -2.0022950 -2.0022564 -2.0021508 -1.4599380 -0.4134349 -0.3690172 -0.3623969 -0.2529022 -0.2147065 0.2432957 0.2672228 0.3061489 0.3103750 0.3578057 0.3624767 0.3773157 0.4523517 0.4856917 0.4909675 0.5009174 0.5162758 0.5552107 0.5603942 0.6536682 0.6829358 0.7137029 0.8165858 0.8837059 0.9002593 0.9480483 0.9799462 0.9890249 1.0277380 1.0450174 1.0934468 1.1363177 1.1772901 1.1821490 1.1923293 1.1940139 1.2516935 1.2595947 1.2751509 1.3418147 1.4114643 1.4408611 1.4935562 1.5516842 1.5637321 1.5973422 1.6389609 1.7158949 1.7224844 1.7477984 1.7863130 1.8465031 1.8794921 1.8820940 1.9022319 1.9686879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11093.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2218.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76190 0.90476 696 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843599 -3.3843172 -3.3806919 -3.3806478 -3.3765829 -3.3757962 -2.0033078 -2.0032613 -2.0031983 -2.0031654 -2.0031425 -2.0030595 -2.0023130 -2.0022687 -2.0022528 -2.0021464 -1.4585242 -0.4022947 -0.3985731 -0.3544389 -0.2483085 -0.2040480 0.2468209 0.2533371 0.3104136 0.3221476 0.3320703 0.3646141 0.3709901 0.4451340 0.4699266 0.4779249 0.4839532 0.5051905 0.5691157 0.5912797 0.6540782 0.6946007 0.7081698 0.8310551 0.8470179 0.8685820 0.8747248 0.9334888 1.0517053 1.1091889 1.1400949 1.1619072 1.1692582 1.1776649 1.1907805 1.1934209 1.2062940 1.2370318 1.2538603 1.2807090 1.3686890 1.3814183 1.4124172 1.4526654 1.4618203 1.4771233 1.5488998 1.6524526 1.7036194 1.8133415 1.8236954 1.8708145 1.9076217 1.9616294 1.9637664 1.9867947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2286.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 714.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.80952 0.90476 697 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848038 -3.3842895 -3.3807119 -3.3802041 -3.3766298 -3.3757537 -2.0033259 -2.0032642 -2.0031920 -2.0031768 -2.0031495 -2.0030861 -2.0023176 -2.0022746 -2.0022683 -2.0021533 -1.4591297 -0.4073271 -0.3871421 -0.3572524 -0.2491472 -0.2090745 0.2481299 0.2586975 0.3081087 0.3173387 0.3424213 0.3647496 0.3703952 0.4490436 0.4749450 0.4840687 0.4921323 0.5111118 0.5571863 0.5801848 0.6518856 0.6916405 0.7108379 0.8229508 0.8623034 0.8730580 0.9045115 0.9618362 1.0138603 1.0861456 1.1055833 1.1390357 1.1558358 1.1682299 1.1868259 1.1938048 1.1994813 1.2412869 1.2576226 1.2766949 1.3575169 1.3855542 1.4443098 1.4565743 1.4861885 1.5439610 1.5506287 1.6513846 1.6962781 1.7716750 1.7926962 1.8284352 1.8968613 1.9138574 1.9374920 1.9535097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2026.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.010 896.807 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.85714 0.90476 698 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850482 -3.3842639 -3.3807335 -3.3799607 -3.3766545 -3.3757310 -2.0033262 -2.0032521 -2.0032040 -2.0031857 -2.0031660 -2.0030895 -2.0022954 -2.0022811 -2.0022664 -2.0021494 -1.4594484 -0.4101242 -0.3764506 -0.3629995 -0.2495549 -0.2121597 0.2486403 0.2624534 0.3073028 0.3134852 0.3504065 0.3613753 0.3730132 0.4524011 0.4786886 0.4874623 0.4936287 0.5150248 0.5546254 0.5669137 0.6445656 0.6905833 0.7156346 0.8072186 0.8792030 0.8879969 0.9558803 0.9746043 1.0131847 1.0237688 1.0644268 1.1181957 1.1640812 1.1678960 1.1850488 1.1935505 1.1967843 1.2412210 1.2600285 1.2754678 1.3493579 1.3833034 1.4474975 1.4621232 1.5452178 1.5543899 1.6145090 1.6313657 1.6976351 1.7453364 1.7606854 1.7734191 1.8869038 1.8991768 1.9221116 1.9261761 1.9869249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2366.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 1262.377 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.71429 0.95238 699 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840962 -3.3840391 -3.3809773 -3.3809184 -3.3765217 -3.3758524 -2.0033183 -2.0032405 -2.0032134 -2.0031489 -2.0031359 -2.0030550 -2.0023331 -2.0022626 -2.0022621 -2.0021434 -1.4577943 -0.4097987 -0.3955952 -0.3533734 -0.2469201 -0.1993367 0.2415379 0.2489550 0.3135619 0.3260422 0.3270395 0.3574155 0.3788272 0.4412996 0.4645075 0.4703490 0.4737964 0.4985067 0.5818794 0.5992601 0.6520108 0.6868851 0.7093569 0.8245190 0.8432384 0.8665094 0.8841172 0.9123060 1.0907055 1.1083875 1.1259141 1.1846527 1.1854229 1.1908596 1.1940183 1.2214058 1.2315776 1.2329344 1.2481375 1.2847137 1.3474871 1.3890226 1.3956203 1.4197594 1.4497725 1.4652752 1.5496479 1.6534949 1.7070040 1.8337343 1.8784746 1.8990880 1.9185027 1.9652068 1.9970689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2356.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 879.838 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04762 0.76190 0.95238 700 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846288 -3.3840075 -3.3809979 -3.3803842 -3.3765783 -3.3758000 -2.0033128 -2.0032391 -2.0032023 -2.0031582 -2.0031405 -2.0030362 -2.0023063 -2.0022682 -2.0022667 -2.0021400 -1.4584202 -0.4016155 -0.3984437 -0.3561398 -0.2475288 -0.2038307 0.2486789 0.2529404 0.3104827 0.3223358 0.3304141 0.3638084 0.3713161 0.4449778 0.4682532 0.4776227 0.4833433 0.5061729 0.5657666 0.5909010 0.6465435 0.6944541 0.7103135 0.8238234 0.8456801 0.8674320 0.8974127 0.9391560 1.0554714 1.1132160 1.1308408 1.1468960 1.1704171 1.1890794 1.1900817 1.1953380 1.2079921 1.2344427 1.2543378 1.2794993 1.3530420 1.3707826 1.4396188 1.4444391 1.4665743 1.4991919 1.5468191 1.6550530 1.6996025 1.8018918 1.8169868 1.8585128 1.9310303 1.9521620 1.9714468 1.9909838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2152.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 695.903 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.09524 0.80952 0.95238 701 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849890 -3.3839707 -3.3810305 -3.3800276 -3.3766142 -3.3757668 -2.0033388 -2.0032295 -2.0031903 -2.0031883 -2.0031749 -2.0030925 -2.0023173 -2.0022989 -2.0022698 -2.0021567 -1.4588235 -0.4054484 -0.3866868 -0.3621637 -0.2476322 -0.2075990 0.2529496 0.2573892 0.3088752 0.3176669 0.3364886 0.3662812 0.3677102 0.4498107 0.4700102 0.4826392 0.4871705 0.5120811 0.5572553 0.5769531 0.6338880 0.7009317 0.7138398 0.7969513 0.8657240 0.8946284 0.9327005 0.9768570 1.0272728 1.0632983 1.0881010 1.1466293 1.1543197 1.1848107 1.1869894 1.1932162 1.2015971 1.2324802 1.2590892 1.2762227 1.3475712 1.3583088 1.4450768 1.4536581 1.5304334 1.5465351 1.5843545 1.6511770 1.6864895 1.7637079 1.7716991 1.8031003 1.9159651 1.9329147 1.9559088 1.9585532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2408.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 725.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.85714 0.95238 702 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851124 -3.3839582 -3.3810413 -3.3799026 -3.3766262 -3.3757553 -2.0032993 -2.0032314 -2.0031919 -2.0031819 -2.0031631 -2.0030791 -2.0022759 -2.0022667 -2.0022559 -2.0021376 -1.4589627 -0.4068047 -0.3790276 -0.3677624 -0.2476270 -0.2090491 0.2543762 0.2593236 0.3087093 0.3152926 0.3395231 0.3645212 0.3688975 0.4529527 0.4702110 0.4844518 0.4866061 0.5144612 0.5596061 0.5661235 0.6280654 0.7049448 0.7153566 0.7851981 0.8745114 0.9068230 0.9869248 0.9940436 0.9964036 1.0354746 1.0516206 1.1395560 1.1584517 1.1847106 1.1884676 1.1929350 1.1994712 1.2300733 1.2613552 1.2759803 1.3449300 1.3548206 1.4471281 1.4563552 1.5475742 1.5876780 1.6105272 1.6420286 1.6939085 1.7446181 1.7511207 1.7601095 1.9072682 1.9215662 1.9394161 1.9706668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2035.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66667 1.00000 703 MATRIX SIZE 688 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3837963 -3.3837265 -3.3812960 -3.3812241 -3.3764536 -3.3759156 -2.0033133 -2.0032224 -2.0032136 -2.0031338 -2.0031274 -2.0030474 -2.0023234 -2.0022683 -2.0022528 -2.0021398 -1.4571105 -0.4194094 -0.3890909 -0.3523728 -0.2455969 -0.1961517 0.2317214 0.2468613 0.3173214 0.3261608 0.3314270 0.3501394 0.3876979 0.4383837 0.4594712 0.4623114 0.4633595 0.4905171 0.5930584 0.6055282 0.6522015 0.6752067 0.7081287 0.8123037 0.8611016 0.8658003 0.8953640 0.9065789 1.0903309 1.1057420 1.1317856 1.1749435 1.1800064 1.1911862 1.2060215 1.2380505 1.2382632 1.2537326 1.2887940 1.2920980 1.3266811 1.3639437 1.3735790 1.4061550 1.4594169 1.4860549 1.5536963 1.6558078 1.7118171 1.8597651 1.8775429 1.9111949 1.9553340 1.9637078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 2505.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.71429 1.00000 704 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844078 -3.3836934 -3.3813197 -3.3806112 -3.3765175 -3.3758558 -2.0033126 -2.0032312 -2.0032134 -2.0031311 -2.0031301 -2.0030372 -2.0023149 -2.0022631 -2.0022548 -2.0021359 -1.4576916 -0.4093679 -0.3951055 -0.3549920 -0.2464553 -0.1990720 0.2430284 0.2489777 0.3134525 0.3247153 0.3272647 0.3567814 0.3790409 0.4405524 0.4626283 0.4702281 0.4745010 0.4985859 0.5758133 0.6016662 0.6438612 0.6878512 0.7069306 0.8331860 0.8393047 0.8601091 0.9062103 0.9174561 1.0942983 1.1107873 1.1217214 1.1754651 1.1814935 1.1894359 1.1928449 1.2239062 1.2271987 1.2354224 1.2484736 1.2831983 1.3274026 1.3796712 1.4236368 1.4258098 1.4668380 1.4692359 1.5521811 1.6562803 1.7055288 1.8259852 1.8659444 1.8791379 1.9383118 1.9743022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2408.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 725.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.76190 1.00000 705 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848742 -3.3836465 -3.3813615 -3.3801485 -3.3765646 -3.3758126 -2.0033367 -2.0032303 -2.0032035 -2.0031684 -2.0031604 -2.0030401 -2.0023189 -2.0022759 -2.0022687 -2.0021414 -1.4581175 -0.3997278 -0.3976522 -0.3609390 -0.2464748 -0.2025263 0.2524226 0.2537008 0.3109059 0.3225128 0.3250570 0.3616754 0.3724529 0.4443517 0.4636290 0.4766597 0.4809954 0.5059455 0.5621140 0.5892877 0.6263213 0.7029352 0.7070726 0.8017143 0.8577334 0.8909606 0.9276949 0.9550966 1.0641642 1.1068024 1.1068629 1.1352631 1.1751238 1.1857617 1.1873907 1.2044654 1.2046647 1.2323184 1.2563477 1.2777630 1.3229101 1.3553975 1.4476750 1.4554659 1.5071238 1.5354597 1.5574481 1.6636166 1.6894585 1.7839401 1.7926935 1.8422450 1.9466316 1.9552517 1.9782136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2408.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 725.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14286 0.80952 1.00000 706 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851186 -3.3836216 -3.3813835 -3.3799057 -3.3765879 -3.3757898 -2.0033360 -2.0032231 -2.0031920 -2.0031669 -2.0031596 -2.0030635 -2.0022932 -2.0022830 -2.0022524 -2.0021331 -1.4583426 -0.4022224 -0.3865705 -0.3688759 -0.2463186 -0.2047684 0.2552319 0.2600601 0.3103178 0.3184345 0.3263327 0.3641828 0.3689036 0.4502575 0.4612760 0.4802440 0.4814422 0.5108120 0.5618532 0.5734214 0.6136985 0.7079697 0.7186613 0.7720321 0.8735305 0.9261842 0.9649099 0.9973776 1.0329859 1.0462154 1.0684703 1.1441849 1.1675095 1.1876457 1.1877894 1.1961956 1.1979728 1.2272902 1.2617880 1.2772941 1.3204087 1.3434579 1.4541072 1.4578699 1.5580786 1.5746693 1.6211519 1.6405556 1.6847505 1.7577172 1.7582664 1.7742361 1.9238415 1.9394955 1.9594273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2152.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 765.494 Mflops Seclr4(Backtransform (CPU)) : 0.020 454.546 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.76190 707 MATRIX SIZE 701 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849969 -3.3849969 -3.3799908 -3.3799908 -3.3767333 -3.3756603 -2.0032678 -2.0032678 -2.0032158 -2.0031323 -2.0031159 -2.0031159 -2.0023248 -2.0022731 -2.0022704 -2.0021902 -1.4607785 -0.4183364 -0.3577147 -0.3577147 -0.2655886 -0.2146521 0.2315787 0.2786497 0.3041916 0.3041916 0.3516856 0.3851262 0.3851262 0.4495499 0.4837280 0.4969329 0.5299402 0.5299402 0.5407231 0.5599812 0.6428600 0.7054047 0.7054047 0.7984091 0.8914140 0.9387178 0.9764241 0.9905713 0.9905713 0.9952337 1.0215708 1.0496797 1.0496797 1.1689449 1.1836707 1.1943560 1.1943560 1.2607222 1.2705476 1.2705476 1.3217787 1.4163478 1.5329916 1.5329916 1.5537571 1.5770655 1.5952742 1.6410377 1.6410377 1.7481261 1.7684822 1.7684822 1.7775994 1.8468331 1.8571553 1.8571553 1.9374739 1.9418054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 707.419 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.95238 0.80952 708 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849709 -3.3849668 -3.3800205 -3.3800178 -3.3767268 -3.3756659 -2.0032676 -2.0032626 -2.0031625 -2.0031450 -2.0031431 -2.0030854 -2.0023011 -2.0022733 -2.0022339 -2.0021644 -1.4606700 -0.4182520 -0.3601204 -0.3575568 -0.2603346 -0.2177401 0.2349089 0.2757657 0.3041048 0.3050936 0.3525066 0.3820689 0.3844624 0.4497549 0.4882880 0.4961641 0.5237016 0.5256918 0.5481183 0.5525477 0.6467824 0.7004787 0.7044026 0.8029123 0.9000944 0.9298176 0.9573152 0.9738130 1.0031486 1.0101831 1.0272198 1.0513298 1.0620994 1.1711998 1.1844166 1.1940581 1.1962150 1.2615215 1.2701062 1.2725937 1.3209328 1.4289544 1.5165128 1.5264133 1.5590694 1.5662690 1.5991928 1.6403115 1.6658744 1.7368325 1.7602437 1.7703994 1.7986442 1.8454762 1.8497892 1.8514127 1.9366070 1.9440629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2276.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 700.579 Mflops Seclr4(Backtransform (CPU)) : 0.020 451.956 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90476 0.85714 709 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848925 -3.3848822 -3.3801106 -3.3800997 -3.3767082 -3.3756831 -2.0032956 -2.0032678 -2.0031965 -2.0031716 -2.0031420 -2.0030921 -2.0023102 -2.0022867 -2.0022609 -2.0021653 -1.4603560 -0.4164585 -0.3667191 -0.3571018 -0.2547126 -0.2183832 0.2393956 0.2705885 0.3046484 0.3081672 0.3549112 0.3728412 0.3817786 0.4505709 0.4906476 0.4937900 0.5139378 0.5176586 0.5479810 0.5595090 0.6555644 0.6903788 0.7043045 0.8145522 0.9011984 0.9228452 0.9312071 0.9445407 0.9966167 1.0311812 1.0542403 1.0751933 1.0923123 1.1760433 1.1813650 1.1911779 1.1973850 1.2590720 1.2649808 1.2729606 1.3289168 1.4384457 1.4897079 1.5003226 1.5355695 1.5517105 1.6178766 1.6211118 1.7057164 1.7139509 1.7681225 1.7992907 1.8158328 1.8503076 1.8587835 1.8696075 1.9484109 1.9714168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2286.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 714.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 453.250 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.95238 0.85714 710 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850109 -3.3848749 -3.3801158 -3.3799806 -3.3767214 -3.3756720 -2.0032780 -2.0032732 -2.0031947 -2.0031642 -2.0031539 -2.0031048 -2.0023029 -2.0022810 -2.0022415 -2.0021655 -1.4605619 -0.4180099 -0.3609115 -0.3589176 -0.2557634 -0.2203306 0.2378278 0.2731818 0.3042348 0.3058450 0.3532915 0.3793539 0.3833905 0.4500768 0.4924283 0.4953855 0.5179137 0.5247904 0.5465828 0.5511353 0.6509913 0.6927168 0.7067182 0.8068176 0.9092329 0.9195513 0.9422664 0.9870939 0.9881626 1.0209879 1.0271668 1.0535323 1.0785538 1.1731015 1.1846529 1.1933987 1.1960304 1.2621881 1.2660997 1.2736832 1.3213265 1.4416017 1.4917808 1.5472898 1.5516136 1.5548944 1.5895139 1.6475053 1.6804482 1.7356897 1.7412519 1.7831934 1.8039596 1.8460496 1.8467998 1.8584853 1.9297770 1.9492804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2481.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 701.877 Mflops Seclr4(Backtransform (CPU)) : 0.020 450.966 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.85714 0.90476 711 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847633 -3.3847444 -3.3802548 -3.3802341 -3.3766779 -3.3757112 -2.0033153 -2.0032721 -2.0031957 -2.0031827 -2.0031477 -2.0031005 -2.0023236 -2.0022873 -2.0022717 -2.0021665 -1.4598633 -0.4130379 -0.3762281 -0.3563869 -0.2506170 -0.2157768 0.2441219 0.2643188 0.3058711 0.3125043 0.3588495 0.3593145 0.3772947 0.4505381 0.4853100 0.4898945 0.5039777 0.5153976 0.5468622 0.5710654 0.6649227 0.6817806 0.7053120 0.8286327 0.8780474 0.8957605 0.9068957 0.9692060 0.9778322 1.0614912 1.0837864 1.1083238 1.1256662 1.1710840 1.1822318 1.1912892 1.1979073 1.2522835 1.2612025 1.2746665 1.3417471 1.4390773 1.4653224 1.4718268 1.5028978 1.5391352 1.5741345 1.6396046 1.7042282 1.7427800 1.7958643 1.7976189 1.8557857 1.8657441 1.8918972 1.9127724 1.9741034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2492.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 715.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 305.630 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.90476 0.90476 712 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849962 -3.3847274 -3.3802663 -3.3799998 -3.3767023 -3.3756887 -2.0032992 -2.0032762 -2.0032169 -2.0031741 -2.0031587 -2.0031136 -2.0023181 -2.0023046 -2.0022841 -2.0021721 -1.4602486 -0.4160602 -0.3668521 -0.3589348 -0.2515208 -0.2198752 0.2418969 0.2686073 0.3048972 0.3086590 0.3556259 0.3704929 0.3805068 0.4510240 0.4923272 0.4930812 0.5092778 0.5199810 0.5435484 0.5593521 0.6599806 0.6808493 0.7091776 0.8163116 0.8968583 0.9120848 0.9359224 0.9564959 1.0059683 1.0184475 1.0513901 1.0744679 1.1110163 1.1778578 1.1825761 1.1900967 1.1962800 1.2576346 1.2624969 1.2737999 1.3302899 1.4467478 1.4649380 1.5159067 1.5346823 1.5447732 1.6071793 1.6331826 1.7065763 1.7230814 1.7489624 1.7916985 1.8224788 1.8555520 1.8723819 1.8807278 1.9402518 1.9765302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2218.093 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 1051.540 Mflops Seclr4(Backtransform (CPU)) : 0.010 902.275 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.80952 0.95238 713 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845855 -3.3845545 -3.3804512 -3.3804193 -3.3766358 -3.3757496 -2.0033292 -2.0032748 -2.0032030 -2.0032013 -2.0031597 -2.0030991 -2.0023284 -2.0023090 -2.0022899 -2.0021609 -1.4592344 -0.4081854 -0.3873168 -0.3554735 -0.2485758 -0.2105096 0.2475191 0.2580552 0.3077868 0.3173879 0.3444047 0.3642164 0.3714101 0.4486170 0.4767776 0.4845386 0.4940217 0.5130804 0.5535646 0.5818914 0.6625345 0.6863909 0.7071676 0.8381364 0.8606367 0.8662778 0.8868596 0.9553936 1.0100624 1.1013978 1.1100155 1.1411907 1.1554865 1.1563996 1.1875186 1.1950114 1.1967824 1.2431586 1.2577560 1.2771234 1.3565304 1.4157487 1.4446830 1.4600311 1.4705815 1.5222201 1.5355945 1.6478963 1.7013722 1.7846596 1.7974356 1.8296994 1.8836758 1.9044634 1.9453007 1.9512334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2326.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 845.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04762 0.85714 0.95238 714 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849271 -3.3845312 -3.3804668 -3.3800747 -3.3766720 -3.3757163 -2.0033201 -2.0032764 -2.0031997 -2.0031875 -2.0031581 -2.0030934 -2.0023178 -2.0023045 -2.0022805 -2.0021640 -1.4597570 -0.4125012 -0.3761642 -0.3582201 -0.2490412 -0.2159642 0.2462412 0.2630538 0.3061465 0.3127620 0.3572258 0.3594692 0.3760715 0.4510670 0.4843357 0.4892852 0.5009419 0.5179372 0.5447232 0.5696391 0.6627591 0.6783054 0.7108491 0.8239936 0.8776189 0.8861193 0.9261620 0.9664667 0.9917735 1.0503729 1.0784693 1.1058251 1.1436280 1.1709052 1.1831050 1.1921964 1.1970029 1.2487505 1.2611183 1.2746787 1.3435490 1.4233255 1.4588751 1.4794162 1.5151351 1.5316468 1.5905633 1.6349792 1.6998844 1.7482987 1.7783792 1.7872108 1.8663817 1.8755411 1.9005033 1.9221630 1.9696331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2162.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.684 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.90476 0.95238 715 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850507 -3.3845185 -3.3804774 -3.3799505 -3.3766847 -3.3757051 -2.0032846 -2.0032788 -2.0032066 -2.0031868 -2.0031772 -2.0030994 -2.0023169 -2.0022780 -2.0022615 -2.0021577 -1.4599371 -0.4139954 -0.3689261 -0.3623976 -0.2491822 -0.2180631 0.2457284 0.2653112 0.3058125 0.3104676 0.3577961 0.3628369 0.3772235 0.4521365 0.4886315 0.4909737 0.5011191 0.5200518 0.5449338 0.5607552 0.6598755 0.6757025 0.7150175 0.8163215 0.8848125 0.8970628 0.9498646 0.9840434 0.9907837 1.0221561 1.0469182 1.0895522 1.1409522 1.1783296 1.1820815 1.1918053 1.1954110 1.2498697 1.2622755 1.2740730 1.3391974 1.4222942 1.4616679 1.4819680 1.5304507 1.5745984 1.5943329 1.6504997 1.7051135 1.7205437 1.7415695 1.7761665 1.8543817 1.8740825 1.8954708 1.9038185 1.9463477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 707.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76190 1.00000 716 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3843600 -3.3843173 -3.3806916 -3.3806482 -3.3765835 -3.3757962 -2.0033073 -2.0032650 -2.0032031 -2.0031660 -2.0031492 -2.0030480 -2.0023136 -2.0022708 -2.0022544 -2.0021473 -1.4585239 -0.4022225 -0.3988205 -0.3544385 -0.2476821 -0.2044410 0.2471411 0.2528208 0.3103740 0.3223544 0.3321381 0.3646181 0.3709382 0.4450620 0.4699285 0.4779328 0.4840048 0.5067576 0.5668937 0.5913912 0.6564613 0.6911823 0.7090064 0.8355633 0.8421241 0.8678869 0.8729364 0.9327768 1.0528896 1.1212469 1.1299345 1.1610430 1.1701646 1.1822647 1.1919603 1.1933582 1.2062280 1.2356104 1.2539353 1.2808828 1.3724812 1.3810178 1.4228649 1.4499691 1.4590743 1.4700175 1.5407568 1.6513508 1.7022650 1.8107365 1.8353626 1.8571807 1.9101311 1.9626212 1.9644223 1.9927419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2162.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 732.166 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.80952 1.00000 717 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848038 -3.3842889 -3.3807125 -3.3802046 -3.3766306 -3.3757533 -2.0033299 -2.0032627 -2.0031951 -2.0031848 -2.0031616 -2.0030850 -2.0023137 -2.0022789 -2.0022698 -2.0021583 -1.4591293 -0.4075461 -0.3871237 -0.3572500 -0.2480579 -0.2099558 0.2492785 0.2575686 0.3080243 0.3174721 0.3425110 0.3647354 0.3703561 0.4489859 0.4751283 0.4840693 0.4922304 0.5135249 0.5534142 0.5802923 0.6535896 0.6893753 0.7114645 0.8227924 0.8633494 0.8710688 0.9035047 0.9611478 1.0147501 1.0922669 1.1021401 1.1390500 1.1549443 1.1715008 1.1864064 1.1956925 1.1983334 1.2399452 1.2580900 1.2763874 1.3574155 1.3887389 1.4534909 1.4541079 1.4879513 1.5356519 1.5434585 1.6495144 1.6966128 1.7771102 1.7866394 1.8247022 1.9032041 1.9054962 1.9471554 1.9532072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2326.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 715.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.09524 0.85714 1.00000 718 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850482 -3.3842650 -3.3807337 -3.3799607 -3.3766544 -3.3757317 -2.0033280 -2.0032752 -2.0032035 -2.0031824 -2.0031735 -2.0030930 -2.0023047 -2.0022792 -2.0022673 -2.0021525 -1.4594480 -0.4103790 -0.3764082 -0.3629959 -0.2481173 -0.2134112 0.2500618 0.2612278 0.3071486 0.3135824 0.3505807 0.3613650 0.3728951 0.4523248 0.4792691 0.4874646 0.4937445 0.5176138 0.5499695 0.5668620 0.6459938 0.6884843 0.7168784 0.8063903 0.8795040 0.8865112 0.9568872 0.9752770 1.0141645 1.0235849 1.0643268 1.1166564 1.1669670 1.1682512 1.1842293 1.1947657 1.1969783 1.2395760 1.2614227 1.2744990 1.3496212 1.3860491 1.4552842 1.4600007 1.5340892 1.5570942 1.6217452 1.6272901 1.6934940 1.7480172 1.7546371 1.7688177 1.8935688 1.8975215 1.9202598 1.9318553 1.9778900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2326.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.364 Mflops Seclr4(Backtransform (CPU)) : 0.020 458.445 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.85714 719 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849968 -3.3849968 -3.3799910 -3.3799910 -3.3767343 -3.3756605 -2.0032736 -2.0032736 -2.0032079 -2.0031472 -2.0031472 -2.0031454 -2.0023231 -2.0023128 -2.0022683 -2.0021931 -1.4607766 -0.4195872 -0.3577122 -0.3577122 -0.2570573 -0.2223885 0.2359696 0.2760628 0.3035654 0.3035654 0.3516908 0.3857141 0.3857141 0.4488113 0.4930722 0.4969374 0.5313288 0.5313288 0.5407237 0.5420413 0.6451133 0.7032521 0.7032521 0.7979538 0.8932575 0.9508682 0.9762341 0.9970493 0.9999927 0.9999927 1.0135742 1.0358550 1.0358550 1.1691859 1.1847709 1.1960296 1.1960296 1.2640357 1.2722439 1.2722439 1.3114311 1.4448558 1.5502603 1.5518903 1.5518903 1.5532085 1.5965973 1.6504927 1.6504927 1.7446988 1.7446988 1.7493003 1.8063783 1.8371229 1.8371229 1.8411440 1.9107238 1.9206851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2238.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 688.620 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.865 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.95238 0.90476 720 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849710 -3.3849668 -3.3800206 -3.3800179 -3.3767276 -3.3756660 -2.0032714 -2.0032649 -2.0031710 -2.0031460 -2.0031431 -2.0030900 -2.0023015 -2.0022955 -2.0022347 -2.0021698 -1.4606686 -0.4191872 -0.3600887 -0.3575550 -0.2528988 -0.2245922 0.2383981 0.2735448 0.3036442 0.3047173 0.3525044 0.3824672 0.3848841 0.4492352 0.4961679 0.4973830 0.5243341 0.5262207 0.5374430 0.5485684 0.6491802 0.6981741 0.7028938 0.8024580 0.9019138 0.9407873 0.9577689 0.9680832 1.0077109 1.0129042 1.0272538 1.0427823 1.0557987 1.1715768 1.1857222 1.1945650 1.1975754 1.2644483 1.2699646 1.2738573 1.3135173 1.4574720 1.5262525 1.5332544 1.5458079 1.5655482 1.5936854 1.6437852 1.6805168 1.7265203 1.7394035 1.7698925 1.8106773 1.8343679 1.8459941 1.8483918 1.9069848 1.9284558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2162.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 720.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 455.844 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90476 0.95238 721 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848927 -3.3848832 -3.3801108 -3.3800998 -3.3767090 -3.3756832 -2.0032996 -2.0032716 -2.0031967 -2.0031867 -2.0031463 -2.0030996 -2.0023181 -2.0023055 -2.0022622 -2.0021721 -1.4603550 -0.4170575 -0.3666616 -0.3571007 -0.2498398 -0.2228778 0.2417948 0.2688259 0.3043689 0.3080715 0.3549005 0.3730375 0.3820098 0.4502958 0.4937864 0.4956730 0.5142152 0.5217047 0.5353196 0.5599474 0.6591039 0.6868092 0.7036068 0.8141445 0.9081361 0.9231189 0.9307410 0.9398525 0.9964564 1.0310899 1.0560181 1.0733468 1.0922361 1.1764829 1.1846270 1.1884085 1.1982330 1.2606152 1.2638683 1.2736810 1.3245032 1.4621749 1.5000800 1.5111822 1.5263311 1.5310405 1.6126725 1.6179920 1.7123395 1.7262167 1.7473985 1.7976908 1.8126246 1.8405363 1.8658575 1.8847754 1.9236282 1.9580622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2247.690 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 713.552 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.723 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04762 0.95238 0.95238 722 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850110 -3.3848749 -3.3801148 -3.3799803 -3.3767212 -3.3756720 -2.0032715 -2.0032528 -2.0031829 -2.0031629 -2.0031509 -2.0031035 -2.0022971 -2.0022632 -2.0022290 -2.0021577 -1.4605609 -0.4186289 -0.3608730 -0.3589166 -0.2501364 -0.2255748 0.2402795 0.2715313 0.3039067 0.3056722 0.3532962 0.3796701 0.3835851 0.4497521 0.4953992 0.4998666 0.5182834 0.5248038 0.5354725 0.5514579 0.6534351 0.6899350 0.7062580 0.8064938 0.9106413 0.9277394 0.9366202 0.9873061 0.9922014 1.0168959 1.0303267 1.0474609 1.0779865 1.1737389 1.1865144 1.1928547 1.1971674 1.2645621 1.2658774 1.2743229 1.3167803 1.4672844 1.5017432 1.5240112 1.5482867 1.5663084 1.5841640 1.6553580 1.6883085 1.7214828 1.7321310 1.7850504 1.8004737 1.8391648 1.8569416 1.8641790 1.9022822 1.9377635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 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) 62 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2286.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 714.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 453.250 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.85714 1.00000 723 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3847633 -3.3847444 -3.3802543 -3.3802340 -3.3766768 -3.3757112 -2.0033112 -2.0032722 -2.0031748 -2.0031736 -2.0031437 -2.0030980 -2.0023237 -2.0022722 -2.0022695 -2.0021592 -1.4598628 -0.4133113 -0.3761913 -0.3563863 -0.2487461 -0.2174520 0.2453295 0.2632822 0.3057588 0.3125498 0.3588398 0.3593832 0.3773712 0.4504510 0.4862192 0.4898953 0.5040770 0.5193178 0.5404412 0.5713033 0.6726798 0.6738302 0.7052523 0.8285464 0.8862638 0.8874709 0.9061673 0.9699262 0.9772672 1.0621165 1.0840832 1.1082934 1.1276827 1.1723272 1.1827959 1.1899407 1.1984102 1.2520464 1.2614590 1.2750199 1.3397442 1.4495754 1.4750282 1.4793809 1.4943788 1.5254478 1.5689238 1.6380701 1.7046794 1.7530050 1.7876458 1.7931417 1.8526070 1.8623809 1.9014806 1.9213751 1.9634898 1.9976048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 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) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2345.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 700.290 Mflops Seclr4(Backtransform (CPU)) : 0.030 307.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04762 0.90476 1.00000 724 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849970 -3.3847277 -3.3802665 -3.3799995 -3.3767031 -3.3756889 -2.0033008 -2.0032793 -2.0032227 -2.0031856 -2.0031726 -2.0031171 -2.0023199 -2.0023191 -2.0022813 -2.0021788 -1.4602482 -0.4163565 -0.3668196 -0.3589326 -0.2489870 -0.2222223 0.2431615 0.2676510 0.3047422 0.3086408 0.3556225 0.3706278 0.3805611 0.4508928 0.4930802 0.4947959 0.5095607 0.5225769 0.5365599 0.5595139 0.6636557 0.6768817 0.7092512 0.8161664 0.9003496 0.9089939 0.9366752 0.9565377 1.0069308 1.0172984 1.0520424 1.0724259 1.1123133 1.1782636 1.1843653 1.1881700 1.1968354 1.2574283 1.2631786 1.2734820 1.3282908 1.4585469 1.4748187 1.5106263 1.5223581 1.5462204 1.6085016 1.6319817 1.7090098 1.7287632 1.7367707 1.7876665 1.8244216 1.8505699 1.8752452 1.8944037 1.9225322 1.9704918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 2366.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.949 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.95238 725 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849943 -3.3849943 -3.3799906 -3.3799906 -3.3767339 -3.3756597 -2.0032361 -2.0032361 -2.0031638 -2.0031517 -2.0031378 -2.0031378 -2.0023127 -2.0022760 -2.0022112 -2.0021659 -1.4607756 -0.4202253 -0.3577107 -0.3577107 -0.2505197 -0.2285230 0.2384679 0.2745431 0.3032489 0.3032489 0.3517031 0.3860237 0.3860237 0.4484366 0.4969402 0.5022336 0.5284841 0.5320772 0.5320772 0.5407452 0.6462976 0.7021189 0.7021189 0.7977375 0.8943706 0.9583169 0.9761413 0.9967023 1.0093764 1.0105851 1.0105851 1.0231249 1.0231249 1.1698569 1.1860828 1.1970237 1.1970237 1.2665953 1.2736788 1.2736788 1.3057005 1.4724977 1.5227859 1.5532360 1.5634658 1.5634658 1.5972847 1.6566487 1.6566487 1.7305401 1.7305401 1.7503509 1.8263514 1.8263514 1.8331116 1.8415086 1.8839237 1.9099247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 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) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 707.419 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.95238 1.00000 726 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3849708 -3.3849660 -3.3800209 -3.3800179 -3.3767277 -3.3756659 -2.0032716 -2.0032642 -2.0031717 -2.0031675 -2.0031389 -2.0030878 -2.0022993 -2.0022913 -2.0022343 -2.0021682 -1.4606681 -0.4195031 -0.3600785 -0.3575542 -0.2493298 -0.2279647 0.2396815 0.2727075 0.3034898 0.3045886 0.3525038 0.3826003 0.3850272 0.4490593 0.4961679 0.5027553 0.5245507 0.5252932 0.5311492 0.5487359 0.6500412 0.6973418 0.7023713 0.8023079 0.9025667 0.9464724 0.9579375 0.9640484 1.0098840 1.0125690 1.0294232 1.0392650 1.0528386 1.1718456 1.1864195 1.1946823 1.1980479 1.2655473 1.2695678 1.2743493 1.3109413 1.4758020 1.5172958 1.5292643 1.5490253 1.5703383 1.5897913 1.6446483 1.6883331 1.7223977 1.7296227 1.7701984 1.8102881 1.8289004 1.8488266 1.8597180 1.8875024 1.9221279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 726 ===> TOTAL CPU TIME: 2.3 (INIT = 0.2 + K-POINTS = 2.1) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.4 + K-POINTS = 0.2) Maximum WALL clock time: 144.441424131393 Maximum CPU time: 1439.34000000000