NaFeAs 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 3 0.13406 0.00000 0.00000 0.00000 0.13406 0.00000 0.00000 0.00000 0.07569 7.45930 0.00000 0.00000 0.00000 7.45930 0.00000 0.00000 0.00000 13.21131 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5975 E(BOTTOM)= -3.630 E(TOP)= -3.565 LOCAL ORBITAL :E2_0001: E( 2)= 0.2050 E(BOTTOM)= -0.030 E(TOP)= 0.440 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.443956E+00 0.185719E+00 0.131473E+00 0.329625E+00 0.251198E-01 3 3 3 1 0.543151E+00 0.489863E-01 -0.971102E-01 -0.323147E+00 0.158738E-01 2 2 2 2 0.159044E+00 -0.129428E+00 -0.646390E+00 -0.547774E+00 0.905754E+00 0 0 0 3 0.727735E+00 0.693469E+00 -0.616498E-01 -0.293385E+00 0.496408E-02 0 0 0 4 0.838637E+00 0.121242E+01 -0.415531E-01 -0.263679E+00 0.178939E-02 0 0 0 5 0.927560E+00 0.176348E+01 -0.314921E-01 -0.243954E+00 0.876881E-03 0 0 0 6 0.100562E+01 0.235474E+01 -0.251868E-01 -0.228763E+00 0.493343E-03 0 0 0 7 0.107662E+01 0.298647E+01 -0.208294E-01 -0.216364E+00 0.302267E-03 0 0 0 8 0.114242E+01 0.365744E+01 -0.176374E-01 -0.205909E+00 0.196668E-03 0 0 0 9 0.120415E+01 0.436608E+01 -0.152038E-01 -0.196902E+00 0.133921E-03 0 0 0 10 0.126255E+01 0.511083E+01 -0.132923E-01 -0.189018E+00 0.945433E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.416610E-01 0.657708E-01 0.566830E-01 -0.443884E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88167 2.97721 0.00000 LO COEFFICIENT: l,A,B,C 1 0.81743 4.57199 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07615 0.00000 0.99279 LO COEFFICIENT: l,A,B,C 2 0.97366 0.23957 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 52 :E2_0002: E( 2)= -2.2250 E(BOTTOM)= -2.280 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.330 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.480755E+00 0.197480E+00 0.161101E+00 0.388028E+00 0.277605E-01 3 3 3 1 0.496022E+00 -0.265288E+00 -0.143649E+00 -0.363423E+00 0.216949E-01 2 2 2 2 0.577579E-01 -0.102405E+00 -0.123135E+01 -0.159873E+01 0.187116E+01 0 0 0 3 0.848877E+00 0.839302E+00 -0.629514E-01 -0.319480E+00 0.371010E-02 0 0 0 4 0.993724E+00 0.156860E+01 -0.407717E-01 -0.284095E+00 0.121644E-02 0 0 0 5 0.110545E+01 0.233097E+01 -0.304322E-01 -0.261692E+00 0.574839E-03 0 0 0 6 0.120201E+01 0.314386E+01 -0.241397E-01 -0.244785E+00 0.317032E-03 0 0 0 7 0.128907E+01 0.400946E+01 -0.198626E-01 -0.231151E+00 0.191838E-03 0 0 0 8 0.136935E+01 0.492692E+01 -0.167624E-01 -0.219745E+00 0.123778E-03 0 0 0 9 0.144440E+01 0.589459E+01 -0.144157E-01 -0.209972E+00 0.837912E-04 0 0 0 10 0.151522E+01 0.691061E+01 -0.125820E-01 -0.201451E+00 0.589003E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.274411E+00 0.609813E+00 0.977157E+00 0.353812E-01 0 3 0 2 -0.706153E+00 -0.351355E+00 0.167782E+00 0.132936E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.89542 2.67211 0.00000 LO COEFFICIENT: l,A,B,C 0 1.24469 0.00000 -2.18063 LO COEFFICIENT: l,A,B,C 1 0.89134 3.07781 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99795 0.04681 0.00000 LO COEFFICIENT: l,A,B,C 2 0.98336 0.00000 0.08043 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 66 :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -3.4750 E(BOTTOM)= -3.495 E(TOP)= -3.455 LOCAL ORBITAL :E1_0003: E( 1)= -1.4150 E(BOTTOM)= -1.470 E(TOP)= -1.360 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.486154E+00 -0.691196E-02 -0.115680E+00 -0.327470E+00 0.235910E-01 2 2 2 1 0.549291E-01 -0.780203E-01 -0.119168E+01 -0.122041E+01 0.295023E+01 0 0 0 2 0.607265E+00 0.357930E+00 -0.887345E-01 -0.315779E+00 0.133386E-01 0 0 0 3 0.728199E+00 0.780052E+00 -0.542601E-01 -0.277842E+00 0.383980E-02 0 0 0 4 0.819478E+00 0.123350E+01 -0.393625E-01 -0.254490E+00 0.169458E-02 0 0 0 5 0.898197E+00 0.172852E+01 -0.306036E-01 -0.237020E+00 0.889450E-03 0 0 0 6 0.969156E+00 0.226481E+01 -0.247933E-01 -0.223018E+00 0.517642E-03 0 0 0 7 0.103456E+01 0.284056E+01 -0.206624E-01 -0.211369E+00 0.323522E-03 0 0 0 8 0.109568E+01 0.345381E+01 -0.175854E-01 -0.201438E+00 0.213246E-03 0 0 0 9 0.115331E+01 0.410270E+01 -0.152135E-01 -0.192821E+00 0.146534E-03 0 0 0 10 0.120805E+01 0.478554E+01 -0.133363E-01 -0.185241E+00 0.104141E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.278620E-01 0.543683E-01 0.434437E-01 -0.370274E-01 0 1 0 1 -0.536503E+00 -0.192428E+00 0.191004E+00 0.166186E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.84017 3.53089 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05708 0.00000 0.99589 LO COEFFICIENT: l,A,B,C 1 0.99688 0.04595 0.00000 LO COEFFICIENT: l,A,B,C 1 0.97609 0.00000 0.09994 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 = 0.1 R-MT= 2.4200000 2.1400000 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.0807593 0.0558455 0.0890362 ONE/UNIT CELL VOLUME= 0.136037320E-02 LATTICE CONSTANTS ARE: 7.45930 7.45930 13.21131 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.06982 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.03857 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.03857 K= -1 0 0 IND= 4 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.02062 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.02062 K= -1 0 -1 IND= 8 1. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.01300 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01300 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01300 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01300 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.01300 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.01300 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.01300 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.01300 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.01247 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.01247 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.01247 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.01247 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= 0.00329 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= 0.00329 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= 0.00329 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= 0.00329 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= -0.00329 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= -0.00329 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= -0.00329 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= -0.00329 K= -1 -1 -1 IND= 8 1. WAVE= 1 1 1 TAUP= 1.00000 WARPING= 0.00379 2. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= 0.00379 3. WAVE= 1 -1 -1 TAUP= -1.00000 WARPING= -0.00379 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00379 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= -0.00379 6. WAVE= -1 1 1 TAUP= -1.00000 WARPING= -0.00379 7. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= -0.00379 8. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00379 K= 0 0 -3 IND= 2 Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1726.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1066.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 240.443 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.596 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 2.4 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 713 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5970064 -3.5970064 -3.5918030 -3.5918030 -3.5870113 -3.5858769 -3.4738333 -3.4735522 -2.2206999 -2.2205850 -2.2199904 -2.2199691 -2.2199475 -2.2199475 -2.2198573 -2.2198573 -2.2189627 -2.2189245 -1.4116340 -1.4116340 -1.4104055 -1.4100465 -1.4100465 -1.4087624 -0.5270386 -0.4353778 -0.0143267 0.0532477 0.0977973 0.0977973 0.1388299 0.1765803 0.1765803 0.2458989 0.2478426 0.2870083 0.3135502 0.3135502 0.3300934 0.4281394 0.4752784 0.5163770 0.5163770 0.6301214 0.6611230 0.7265438 0.7983322 0.7983322 0.8242847 0.9734679 1.0542423 1.1097769 1.1259645 1.1259645 1.1567288 1.1567288 1.2010076 1.2391349 1.2898528 1.4046525 1.4046525 1.4630306 1.4630306 1.4714067 1.5007731 1.5787924 1.5993800 1.6442022 1.6442022 1.7027741 1.7305998 1.8856668 1.9289770 1.9375185 1.9375185 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) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1460.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 614.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 931.922 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.00000 0.07143 2 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5970062 -3.5970062 -3.5918024 -3.5918024 -3.5870087 -3.5858768 -3.4738331 -3.4735523 -2.2206968 -2.2205840 -2.2199857 -2.2199685 -2.2199249 -2.2199249 -2.2198325 -2.2198325 -2.2189243 -2.2188811 -1.4116338 -1.4116338 -1.4104025 -1.4100464 -1.4100464 -1.4087645 -0.5267691 -0.4358255 -0.0132740 0.0526503 0.0977479 0.0977479 0.1388346 0.1766887 0.1766887 0.2459506 0.2486798 0.2870086 0.3136684 0.3136684 0.3300939 0.4151819 0.4892924 0.5154645 0.5154645 0.6304248 0.6612474 0.7249240 0.8014123 0.8014123 0.8197551 0.9777651 1.0596435 1.1034671 1.1130339 1.1130339 1.1651438 1.1651438 1.2003244 1.2397681 1.2978930 1.4054327 1.4054327 1.4566421 1.4632499 1.4632499 1.5018340 1.5805874 1.5916757 1.6531631 1.6531631 1.7199482 1.7298266 1.8779341 1.9164721 1.9164721 1.9200622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1733.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 397.808 Mflops Seclr4(Backtransform (CPU)) : 0.020 477.934 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.00000 0.14286 3 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5970075 -3.5970075 -3.5918025 -3.5918025 -3.5870105 -3.5858767 -3.4738326 -3.4735528 -2.2207136 -2.2205988 -2.2199890 -2.2199795 -2.2199302 -2.2199302 -2.2198387 -2.2198387 -2.2189343 -2.2188882 -1.4116340 -1.4116340 -1.4103951 -1.4100464 -1.4100464 -1.4087736 -0.5260020 -0.4370929 -0.0102058 0.0508353 0.0976071 0.0976071 0.1388346 0.1769720 0.1769720 0.2460861 0.2511666 0.2870075 0.3139629 0.3139629 0.3300817 0.3924126 0.5129487 0.5129487 0.5150788 0.6312695 0.6616169 0.7205272 0.8078324 0.8104082 0.8104082 0.9900889 1.0640511 1.0881363 1.0881363 1.0988433 1.1773558 1.1773558 1.1985202 1.2414250 1.3171347 1.4035362 1.4035362 1.4214321 1.4695868 1.4695868 1.5044491 1.5728946 1.5858092 1.6776662 1.6776662 1.7239786 1.7623567 1.8608021 1.8734558 1.8734558 1.8975302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3188.810 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1594.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 389.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 988.267 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.00000 0.21429 4 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5970083 -3.5970083 -3.5918025 -3.5918025 -3.5870109 -3.5858775 -3.4738320 -3.4735536 -2.2207167 -2.2206067 -2.2199886 -2.2199838 -2.2199747 -2.2199747 -2.2198602 -2.2198602 -2.2189515 -2.2189409 -1.4116341 -1.4116341 -1.4103846 -1.4100468 -1.4100468 -1.4087876 -0.5248582 -0.4389539 -0.0053604 0.0478138 0.0973989 0.0973989 0.1388360 0.1773795 0.1773795 0.2462875 0.2553897 0.2870055 0.3143976 0.3143976 0.3300822 0.3692839 0.5094134 0.5094134 0.5427481 0.6324944 0.6622258 0.7144760 0.7919572 0.8246513 0.8246513 1.0089639 1.0459935 1.0591591 1.0591591 1.1211001 1.1875806 1.1875806 1.1961504 1.2435805 1.3380325 1.3784733 1.3948911 1.3948911 1.4884168 1.4884168 1.5052999 1.5541607 1.5940444 1.7101409 1.7132228 1.7132228 1.8172406 1.8250946 1.8250946 1.8391347 1.8690122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3188.810 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.100 182.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 468.082 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.134 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 3.3 K= 0.00000 0.00000 0.28571 5 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5970082 -3.5970082 -3.5918025 -3.5918025 -3.5870110 -3.5858772 -3.4738312 -3.4735543 -2.2207185 -2.2206036 -2.2199858 -2.2199828 -2.2199731 -2.2199731 -2.2198629 -2.2198629 -2.2189527 -2.2189420 -1.4116339 -1.4116339 -1.4103718 -1.4100469 -1.4100469 -1.4088026 -0.5235348 -0.4410665 0.0008839 0.0435912 0.0971795 0.0971795 0.1388381 0.1778316 0.1778316 0.2465207 0.2613887 0.2870045 0.3148926 0.3148926 0.3300843 0.3477214 0.5056245 0.5056245 0.5695468 0.6337302 0.6630409 0.7080609 0.7752529 0.8431588 0.8431588 1.0222727 1.0285833 1.0285833 1.0323070 1.1554887 1.1937673 1.1956545 1.1956545 1.2457226 1.3348580 1.3503465 1.3830614 1.3830614 1.4976056 1.5173805 1.5173805 1.5509662 1.6044302 1.6918448 1.7561343 1.7561343 1.7759803 1.7759803 1.8118031 1.8401263 1.8773470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 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) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2551.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1366.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 411.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.134 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.00000 0.35714 6 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5970081 -3.5970081 -3.5918023 -3.5918023 -3.5870108 -3.5858794 -3.4738305 -3.4735550 -2.2207198 -2.2205994 -2.2199813 -2.2199694 -2.2199694 -2.2199421 -2.2198568 -2.2198568 -2.2189801 -2.2189451 -1.4116335 -1.4116335 -1.4103605 -1.4100470 -1.4100470 -1.4088164 -0.5222885 -0.4430180 0.0080339 0.0382564 0.0969813 0.0969813 0.1388442 0.1782420 0.1782420 0.2466948 0.2691363 0.2870039 0.3153520 0.3153520 0.3284809 0.3300874 0.5023129 0.5023129 0.5934453 0.6343070 0.6639437 0.7024312 0.7601840 0.8645343 0.8645343 0.9983577 0.9983577 1.0015670 1.0571854 1.1917917 1.1943867 1.2017172 1.2017172 1.2474800 1.2951250 1.3447673 1.3722107 1.3722107 1.4887980 1.5527520 1.5527520 1.5631106 1.6154079 1.6746016 1.7275808 1.7275808 1.7811268 1.8033365 1.8033365 1.8148967 1.9374925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3241.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 748.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 217.025 Mflops Seclr4(Backtransform (CPU)) : 0.020 499.594 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.00000 0.42857 7 MATRIX SIZE 730 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5970102 -3.5970102 -3.5918016 -3.5918016 -3.5870108 -3.5858818 -3.4738300 -3.4735555 -2.2206744 -2.2205903 -2.2199863 -2.2199544 -2.2199544 -2.2199529 -2.2198990 -2.2198990 -2.2189792 -2.2189458 -1.4116335 -1.4116335 -1.4103523 -1.4100468 -1.4100468 -1.4088262 -0.5213925 -0.4443985 0.0154122 0.0321315 0.0968324 0.0968324 0.1388441 0.1785250 0.1785250 0.2468386 0.2781234 0.2870142 0.3124603 0.3156757 0.3156757 0.3300562 0.5000613 0.5000613 0.6120487 0.6331576 0.6647144 0.6985529 0.7491979 0.8858979 0.8858979 0.9716124 0.9716124 0.9875688 1.0785239 1.1905007 1.2055980 1.2055980 1.2338731 1.2486142 1.2648045 1.3215794 1.3647835 1.3647835 1.4864941 1.5790739 1.5923207 1.5923207 1.6243328 1.6624979 1.6806704 1.6806704 1.7545897 1.7970271 1.8497290 1.8497290 1.9893836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 734 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 734 128 allocate hpanel 0.7 MB dimensions 734 128 allocate spanelus 0.7 MB dimensions 734 128 allocate slen 0.7 MB dimensions 734 128 allocate x2 0.7 MB dimensions 734 128 allocate legendre 9.3 MB dimensions 734 13 128 allocate al,bl (row) 0.2 MB dimensions 734 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 734 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1883.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 823.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 217.877 Mflops Seclr4(Backtransform (CPU)) : 0.030 341.212 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.00000 0.50000 8 MATRIX SIZE 734 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5970103 -3.5970103 -3.5918020 -3.5918020 -3.5870103 -3.5858819 -3.4738298 -3.4735557 -2.2206757 -2.2205925 -2.2199948 -2.2199623 -2.2199489 -2.2199489 -2.2199268 -2.2199268 -2.2189858 -2.2189146 -1.4116337 -1.4116337 -1.4103501 -1.4100467 -1.4100467 -1.4088295 -0.5210656 -0.4448978 0.0203673 0.0276260 0.0967833 0.0967833 0.1388399 0.1786257 0.1786257 0.2468895 0.2840916 0.2870123 0.3041321 0.3157886 0.3157886 0.3300556 0.4992717 0.4992717 0.6209092 0.6307839 0.6650268 0.6971589 0.7450437 0.8973734 0.8973734 0.9583330 0.9583330 0.9826151 1.0876257 1.1900528 1.2069462 1.2069462 1.2490053 1.2527009 1.2597289 1.3001908 1.3621482 1.3621482 1.4866384 1.5868578 1.6278983 1.6308632 1.6308632 1.6397513 1.6397513 1.6581205 1.7433810 1.7904410 1.8753631 1.8753631 1.9822258 1.9822258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.530 145.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 323.335 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 4.1 K= 0.00000 0.03846 0.00000 9 MATRIX SIZE 717 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5969899 -3.5969870 -3.5918232 -3.5918216 -3.5870057 -3.5858808 -3.4738319 -3.4735529 -2.2207012 -2.2206200 -2.2199910 -2.2199865 -2.2199497 -2.2199363 -2.2198571 -2.2198570 -2.2189293 -2.2189081 -1.4116528 -1.4116264 -1.4104470 -1.4100506 -1.4100193 -1.4087569 -0.5263470 -0.4351749 -0.0134715 0.0536504 0.0966968 0.0979167 0.1393943 0.1743405 0.1760941 0.2459692 0.2479915 0.2864897 0.3101096 0.3102933 0.3338186 0.4285210 0.4677845 0.5161627 0.5215223 0.6333576 0.6648905 0.7317437 0.7906950 0.7993400 0.8249332 0.9803563 1.0585386 1.1052061 1.1138709 1.1241349 1.1490981 1.1493529 1.2096312 1.2443064 1.2966465 1.3951987 1.4072797 1.4526030 1.4693756 1.4820011 1.5085278 1.5678767 1.6105703 1.6389714 1.6603564 1.7071701 1.7390113 1.8859739 1.9179448 1.9277757 1.9282026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1006.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 307.828 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.03846 0.07143 10 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969890 -3.5969873 -3.5918230 -3.5918211 -3.5870049 -3.5858807 -3.4738317 -3.4735530 -2.2207008 -2.2206123 -2.2199899 -2.2199856 -2.2199339 -2.2199299 -2.2198441 -2.2198398 -2.2189368 -2.2188821 -1.4116527 -1.4116264 -1.4104446 -1.4100504 -1.4100187 -1.4087598 -0.5260785 -0.4356193 -0.0124354 0.0530482 0.0966602 0.0978669 0.1393964 0.1744461 0.1761983 0.2460153 0.2488343 0.2864896 0.3101950 0.3103955 0.3338494 0.4151422 0.4803432 0.5152603 0.5223898 0.6336699 0.6651230 0.7300874 0.7929917 0.8023906 0.8214454 0.9844747 1.0636737 1.0933916 1.1045605 1.1162759 1.1515740 1.1603647 1.2132778 1.2427930 1.3016221 1.3937470 1.4088854 1.4546329 1.4682563 1.4700218 1.5094826 1.5718540 1.6024591 1.6454030 1.6676936 1.7246879 1.7392097 1.8736122 1.8894007 1.9139482 1.9347967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1503.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 736.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.900 165.951 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 3.5 K= 0.00000 0.03846 0.14286 11 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969890 -3.5969880 -3.5918224 -3.5918210 -3.5870062 -3.5858806 -3.4738312 -3.4735535 -2.2207063 -2.2205939 -2.2199871 -2.2199772 -2.2199289 -2.2199286 -2.2198381 -2.2198381 -2.2189311 -2.2188868 -1.4116527 -1.4116264 -1.4104381 -1.4100503 -1.4100172 -1.4087687 -0.5253140 -0.4368761 -0.0094111 0.0512257 0.0965538 0.0977286 0.1394005 0.1747375 0.1764803 0.2461458 0.2513472 0.2864961 0.3104146 0.3106752 0.3339349 0.3924701 0.4963059 0.5127715 0.5293664 0.6345466 0.6657994 0.7255961 0.7957932 0.8113008 0.8163262 0.9961753 1.0592721 1.0829700 1.0835979 1.1061371 1.1558029 1.1751898 1.2197272 1.2406643 1.3152441 1.3844788 1.4093641 1.4389707 1.4684838 1.4709186 1.5120086 1.5817881 1.5824360 1.6657351 1.6887212 1.7329583 1.7697914 1.8419075 1.8478454 1.8895013 1.9197288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1365.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1023.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 315.044 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.783 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.03846 0.21429 12 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969893 -3.5969886 -3.5918224 -3.5918210 -3.5870063 -3.5858810 -3.4738306 -3.4735542 -2.2207078 -2.2205995 -2.2199812 -2.2199633 -2.2199584 -2.2199517 -2.2198483 -2.2198416 -2.2189368 -2.2189018 -1.4116526 -1.4116262 -1.4104289 -1.4100507 -1.4100156 -1.4087820 -0.5241741 -0.4387227 -0.0046341 0.0481846 0.0963970 0.0975263 0.1394033 0.1751537 0.1768841 0.2463414 0.2555895 0.2864938 0.3107328 0.3110646 0.3340653 0.3696733 0.5003714 0.5092722 0.5488567 0.6358133 0.6668711 0.7193933 0.7865639 0.8245869 0.8254090 1.0131443 1.0322910 1.0557913 1.0706349 1.1232357 1.1603070 1.1866337 1.2191470 1.2449415 1.3326530 1.3631453 1.4028497 1.4074715 1.4855327 1.4915855 1.5135812 1.5612239 1.5948709 1.6923644 1.7207638 1.7265596 1.8006385 1.8040483 1.8244881 1.8643631 1.8907851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3149.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.680 141.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 316.925 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.029 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 4.4 K= 0.00000 0.03846 0.28571 13 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969902 -3.5969887 -3.5918219 -3.5918210 -3.5870065 -3.5858811 -3.4738298 -3.4735550 -2.2207050 -2.2205986 -2.2199838 -2.2199744 -2.2199665 -2.2199609 -2.2198567 -2.2198566 -2.2189478 -2.2189385 -1.4116528 -1.4116261 -1.4104191 -1.4100508 -1.4100134 -1.4087970 -0.5228553 -0.4408194 0.0015239 0.0439436 0.0962265 0.0973057 0.1394035 0.1756115 0.1773295 0.2465605 0.2615860 0.2864950 0.3110886 0.3114449 0.3342160 0.3485329 0.4984731 0.5055136 0.5732675 0.6371015 0.6682539 0.7127440 0.7712303 0.8422465 0.8437377 1.0016228 1.0263193 1.0335782 1.0501290 1.1562712 1.1654128 1.1955697 1.2120713 1.2539617 1.3305483 1.3454418 1.3841760 1.3920179 1.5057957 1.5102420 1.5208698 1.5563509 1.6094188 1.6919490 1.7454998 1.7549199 1.7616442 1.7667219 1.8345830 1.8586812 1.8839173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4286.982 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 989.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 317.554 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.03846 0.35714 14 MATRIX SIZE 728 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969908 -3.5969891 -3.5918219 -3.5918210 -3.5870066 -3.5858830 -3.4738291 -3.4735557 -2.2207065 -2.2205963 -2.2199831 -2.2199761 -2.2199677 -2.2199614 -2.2198785 -2.2198697 -2.2189652 -2.2189456 -1.4116529 -1.4116260 -1.4104098 -1.4100509 -1.4100113 -1.4088107 -0.5216133 -0.4427567 0.0085794 0.0386119 0.0960743 0.0971059 0.1394042 0.1760203 0.1777289 0.2467386 0.2692726 0.2864936 0.3114127 0.3115134 0.3299888 0.3343550 0.4956166 0.5022257 0.5964523 0.6377476 0.6697788 0.7067962 0.7563346 0.8638330 0.8648973 0.9752237 0.9968531 1.0201186 1.0629671 1.1713422 1.1912250 1.2033694 1.2053904 1.2624698 1.2959864 1.3402733 1.3714061 1.3814380 1.4958160 1.5403393 1.5469492 1.5738667 1.6230469 1.6761635 1.7122795 1.7196478 1.7915109 1.8051786 1.8069483 1.8308862 1.9408362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 731 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 731 128 allocate hpanel 0.7 MB dimensions 731 128 allocate spanelus 0.7 MB dimensions 731 128 allocate slen 0.7 MB dimensions 731 128 allocate x2 0.7 MB dimensions 731 128 allocate legendre 9.3 MB dimensions 731 13 128 allocate al,bl (row) 0.2 MB dimensions 731 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 731 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) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1446.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 751.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.150 165.341 Mflops Seclr4(Backtransform (CPU)) : 0.040 250.482 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 3.8 K= 0.00000 0.03846 0.42857 15 MATRIX SIZE 731 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969913 -3.5969896 -3.5918220 -3.5918201 -3.5870067 -3.5858845 -3.4738286 -3.4735562 -2.2206839 -2.2205901 -2.2199857 -2.2199718 -2.2199659 -2.2199529 -2.2199007 -2.2198842 -2.2189808 -2.2189467 -1.4116530 -1.4116260 -1.4104036 -1.4100506 -1.4100098 -1.4088202 -0.5207205 -0.4441274 0.0158587 0.0325226 0.0959692 0.0969685 0.1394036 0.1763009 0.1780079 0.2468675 0.2780613 0.2864980 0.3091766 0.3116379 0.3169825 0.3344547 0.4934536 0.4999990 0.6149521 0.6366895 0.6710969 0.7025907 0.7451022 0.8860263 0.8862652 0.9516605 0.9706368 1.0029383 1.0821014 1.1780848 1.1946505 1.2049913 1.2350714 1.2676346 1.2684170 1.3188551 1.3640006 1.3738974 1.4927758 1.5688903 1.5716944 1.6009804 1.6293260 1.6586517 1.6787036 1.6884080 1.7707771 1.8050773 1.8449639 1.8537113 1.9709672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1607.618 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1042.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 383.909 Mflops Seclr4(Backtransform (CPU)) : 0.040 251.742 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.03846 0.50000 16 MATRIX SIZE 728 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5969923 -3.5969908 -3.5918223 -3.5918199 -3.5870053 -3.5858858 -3.4738285 -3.4735563 -2.2206987 -2.2205928 -2.2199892 -2.2199599 -2.2199328 -2.2199308 -2.2199120 -2.2199040 -2.2189798 -2.2189080 -1.4116528 -1.4116257 -1.4104009 -1.4100507 -1.4100095 -1.4088236 -0.5203948 -0.4446231 0.0207190 0.0280888 0.0959282 0.0969148 0.1394062 0.1764057 0.1781127 0.2469179 0.2837274 0.2864957 0.3036941 0.3117211 0.3146196 0.3344817 0.4926612 0.4992088 0.6237573 0.6344582 0.6716482 0.7010465 0.7407724 0.8973611 0.8997014 0.9382606 0.9575912 0.9963954 1.0902528 1.1840393 1.1879963 1.2081544 1.2526411 1.2620430 1.2705737 1.2993911 1.3610057 1.3711534 1.4929141 1.5804878 1.5914317 1.6203567 1.6238979 1.6400850 1.6679997 1.6773160 1.7584330 1.7971250 1.8719952 1.8779313 1.9566132 1.9850280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1485.003 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1018.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 334.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.176 Mflops TIME HAMILT (CPU) = 1.6, HNS = 3.4, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.07692 0.00000 17 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5969364 -3.5969290 -3.5918819 -3.5918759 -3.5869915 -3.5858925 -3.4738278 -3.4735549 -2.2206935 -2.2206176 -2.2199809 -2.2199496 -2.2199383 -2.2199290 -2.2198420 -2.2198317 -2.2189157 -2.2188894 -1.4117063 -1.4116033 -1.4105506 -1.4100623 -1.4099558 -1.4087435 -0.5242857 -0.4345874 -0.0109288 0.0548137 0.0934657 0.0982863 0.1410894 0.1677870 0.1746675 0.2460398 0.2484150 0.2849576 0.3019034 0.3034477 0.3413528 0.4291616 0.4515185 0.5155081 0.5316145 0.6396799 0.6782507 0.7458721 0.7726232 0.8023420 0.8272279 0.9939962 1.0735017 1.0883642 1.0931479 1.1182714 1.1307560 1.1320597 1.2233404 1.2559526 1.3117604 1.3781907 1.4166840 1.4297747 1.4877540 1.5003245 1.5293761 1.5498406 1.6324606 1.6365630 1.6937325 1.7202182 1.7583646 1.8863458 1.8927331 1.9031415 1.9064718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1048.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 291.319 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.307 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.07692 0.07143 18 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969364 -3.5969294 -3.5918829 -3.5918764 -3.5869922 -3.5858925 -3.4738277 -3.4735551 -2.2207173 -2.2206268 -2.2199930 -2.2199767 -2.2199434 -2.2199295 -2.2198557 -2.2198349 -2.2189373 -2.2188891 -1.4117068 -1.4116036 -1.4105491 -1.4100623 -1.4099550 -1.4087467 -0.5240204 -0.4350219 -0.0099417 0.0541853 0.0934652 0.0982376 0.1410798 0.1679000 0.1747587 0.2460192 0.2493191 0.2849508 0.3019805 0.3034932 0.3414152 0.4142510 0.4642302 0.5146341 0.5335810 0.6399904 0.6787892 0.7441659 0.7744359 0.8053019 0.8246684 0.9979525 1.0726790 1.0804817 1.0834156 1.1152794 1.1291783 1.1485936 1.2290575 1.2518980 1.3096608 1.3734904 1.4194504 1.4378400 1.4834801 1.4927202 1.5302594 1.5574993 1.6254651 1.6355270 1.6991167 1.7355614 1.7619583 1.8563215 1.8591179 1.9118576 1.9307709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 780.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 203.923 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.307 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 3.0 K= 0.00000 0.07692 0.14286 19 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969365 -3.5969294 -3.5918822 -3.5918762 -3.5869930 -3.5858927 -3.4738272 -3.4735556 -2.2207083 -2.2206198 -2.2199923 -2.2199757 -2.2199467 -2.2199268 -2.2198436 -2.2198325 -2.2189282 -2.2188978 -1.4117070 -1.4116035 -1.4105446 -1.4100623 -1.4099520 -1.4087551 -0.5232638 -0.4362487 -0.0070562 0.0523086 0.0934633 0.0981027 0.1410794 0.1682286 0.1750290 0.2460676 0.2519233 0.2849510 0.3022199 0.3036346 0.3416047 0.3920714 0.4778998 0.5122216 0.5416719 0.6408771 0.6802927 0.7395852 0.7770988 0.8139490 0.8207143 1.0083899 1.0426901 1.0684357 1.0909370 1.1120175 1.1280413 1.1700883 1.2390876 1.2449363 1.3093096 1.3601746 1.4243369 1.4473270 1.4776840 1.4823137 1.5326592 1.5754532 1.6043135 1.6461626 1.7144955 1.7459900 1.7914760 1.8142627 1.8161784 1.9081403 1.9407049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1254.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1045.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 313.639 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.07692 0.21429 20 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969365 -3.5969306 -3.5918823 -3.5918763 -3.5869933 -3.5858928 -3.4738266 -3.4735562 -2.2207121 -2.2206323 -2.2199956 -2.2199765 -2.2199592 -2.2199543 -2.2198515 -2.2198416 -2.2189366 -2.2189113 -1.4117075 -1.4116036 -1.4105385 -1.4100626 -1.4099475 -1.4087676 -0.5221360 -0.4380525 -0.0024951 0.0491941 0.0934657 0.0979074 0.1410759 0.1686921 0.1754138 0.2462070 0.2562042 0.2849473 0.3025308 0.3038316 0.3418847 0.3703334 0.4831604 0.5088233 0.5581620 0.6421638 0.6825174 0.7332316 0.7730756 0.8248396 0.8276404 1.0064316 1.0284884 1.0458491 1.0837977 1.1299309 1.1302413 1.1855278 1.2256562 1.2605868 1.3164210 1.3420964 1.4232781 1.4233941 1.4813757 1.5037749 1.5348868 1.5782335 1.5974336 1.6706051 1.7347221 1.7358585 1.7753243 1.7787758 1.8437791 1.8944686 1.9234148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3188.810 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.670 143.317 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 314.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 4.4 K= 0.00000 0.07692 0.28571 21 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969361 -3.5969311 -3.5918822 -3.5918764 -3.5869935 -3.5858929 -3.4738258 -3.4735570 -2.2207130 -2.2206226 -2.2199927 -2.2199838 -2.2199635 -2.2199610 -2.2198781 -2.2198628 -2.2189530 -2.2189378 -1.4117079 -1.4116035 -1.4105320 -1.4100628 -1.4099421 -1.4087818 -0.5208312 -0.4401012 0.0033949 0.0449096 0.0934733 0.0976902 0.1410732 0.1691980 0.1758396 0.2463940 0.2621441 0.2849444 0.3027723 0.3040542 0.3422051 0.3503465 0.4825215 0.5051620 0.5797905 0.6435006 0.6852192 0.7262776 0.7611560 0.8397123 0.8454180 0.9781737 1.0194412 1.0415607 1.0687076 1.1354256 1.1604262 1.1967829 1.2096061 1.2772695 1.3160850 1.3320563 1.3925403 1.4152361 1.4964314 1.5271261 1.5303596 1.5702277 1.6184187 1.6897441 1.7142383 1.7270271 1.7581460 1.7848232 1.8682989 1.8925661 1.9004448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 735 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 735 128 allocate hpanel 0.7 MB dimensions 735 128 allocate spanelus 0.7 MB dimensions 735 128 allocate slen 0.7 MB dimensions 735 128 allocate x2 0.7 MB dimensions 735 128 allocate legendre 9.3 MB dimensions 735 13 128 allocate al,bl (row) 0.2 MB dimensions 735 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 735 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2647.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 992.663 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 346.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 337.641 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.07692 0.35714 22 MATRIX SIZE 735 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969370 -3.5969319 -3.5918827 -3.5918764 -3.5869939 -3.5858954 -3.4738252 -3.4735577 -2.2207215 -2.2206251 -2.2199957 -2.2199868 -2.2199709 -2.2199657 -2.2199085 -2.2198906 -2.2189676 -2.2189508 -1.4117085 -1.4116034 -1.4105264 -1.4100629 -1.4099374 -1.4087950 -0.5196027 -0.4419955 0.0101552 0.0395852 0.0934763 0.0974952 0.1410695 0.1696435 0.1762213 0.2465485 0.2695798 0.2849382 0.3026116 0.3042522 0.3330304 0.3425031 0.4799579 0.5019506 0.6018665 0.6441937 0.6881498 0.7198563 0.7469736 0.8604205 0.8659103 0.9517410 0.9921705 1.0343962 1.0734848 1.1429646 1.1913536 1.1937427 1.2099000 1.2917343 1.2954887 1.3299473 1.3718788 1.4051953 1.5121446 1.5175403 1.5468037 1.5886967 1.6283991 1.6722401 1.6975367 1.7097364 1.7846201 1.8193550 1.8367848 1.8608576 1.9464085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 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) : 0.9 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1440.804 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 720.402 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.130 165.715 Mflops Seclr4(Backtransform (CPU)) : 0.040 249.797 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.4, HORB = 0.0, DIAG = 3.8 K= 0.00000 0.07692 0.42857 23 MATRIX SIZE 730 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969364 -3.5969315 -3.5918824 -3.5918752 -3.5869929 -3.5858957 -3.4738247 -3.4735581 -2.2206983 -2.2206170 -2.2199997 -2.2199861 -2.2199471 -2.2199443 -2.2199090 -2.2198818 -2.2189793 -2.2189247 -1.4117086 -1.4116034 -1.4105221 -1.4100626 -1.4099337 -1.4088037 -0.5187193 -0.4433362 0.0171308 0.0336044 0.0934905 0.0973691 0.1410696 0.1699482 0.1764899 0.2466663 0.2777379 0.2849418 0.3012127 0.3043997 0.3202127 0.3427241 0.4777340 0.4997793 0.6204500 0.6430921 0.6908356 0.7151328 0.7350761 0.8833160 0.8863149 0.9282982 0.9675227 1.0188702 1.0868019 1.1523620 1.1791653 1.2094488 1.2332616 1.2772355 1.3019930 1.3127419 1.3624952 1.3972001 1.5072160 1.5398672 1.5602637 1.5984559 1.6178775 1.6559649 1.6876943 1.7132081 1.8025248 1.8249463 1.8338003 1.8657878 1.9456917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1607.618 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1042.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 383.909 Mflops Seclr4(Backtransform (CPU)) : 0.030 335.657 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.07692 0.50000 24 MATRIX SIZE 728 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5969366 -3.5969308 -3.5918823 -3.5918751 -3.5869926 -3.5858949 -3.4738245 -3.4735583 -2.2207051 -2.2206159 -2.2200004 -2.2199974 -2.2199324 -2.2199156 -2.2199013 -2.2198836 -2.2189828 -2.2189150 -1.4117089 -1.4116032 -1.4105206 -1.4100625 -1.4099321 -1.4088068 -0.5183970 -0.4438213 0.0217057 0.0293807 0.0934972 0.0973286 0.1410681 0.1700589 0.1765854 0.2467097 0.2825928 0.2849417 0.2990820 0.3044504 0.3154590 0.3428083 0.4768890 0.4990168 0.6296699 0.6406630 0.6920814 0.7133384 0.7301397 0.8972208 0.9059204 0.9062798 0.9551786 1.0123175 1.0924200 1.1603060 1.1694650 1.2164325 1.2439829 1.2766519 1.2966426 1.3058141 1.3586681 1.3940871 1.5078922 1.5523969 1.5728122 1.5874472 1.6068999 1.6589498 1.6830291 1.7198424 1.7910783 1.8136343 1.8635037 1.8858899 1.9205714 1.9934416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1365.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 737.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 213.682 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.590 Mflops TIME HAMILT (CPU) = 1.6, HNS = 3.8, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.11538 0.00000 25 MATRIX SIZE 717 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5968478 -3.5968345 -3.5919801 -3.5919679 -3.5869704 -3.5859119 -3.4738212 -3.4735584 -2.2207303 -2.2206217 -2.2200160 -2.2199747 -2.2199416 -2.2199274 -2.2198460 -2.2198368 -2.2189223 -2.2189007 -1.4117905 -1.4115664 -1.4106926 -1.4100829 -1.4098788 -1.4087250 -0.5208977 -0.4336848 -0.0067663 0.0564996 0.0882886 0.0989313 0.1438343 0.1574455 0.1723415 0.2457278 0.2490495 0.2824062 0.2913080 0.2960475 0.3501309 0.4290374 0.4325751 0.5143664 0.5425813 0.6449261 0.7003878 0.7540449 0.7646260 0.8072711 0.8326100 1.0029268 1.0595516 1.0765511 1.0988021 1.1078762 1.1088059 1.1161003 1.2293964 1.2695985 1.3237100 1.3631539 1.4090578 1.4359566 1.5097526 1.5164397 1.5352133 1.5578519 1.6413592 1.6677941 1.7317787 1.7407908 1.7812471 1.8624204 1.8722075 1.8805681 1.8844848 1.9706155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1023.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 463.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.11538 0.07143 26 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968480 -3.5968338 -3.5919806 -3.5919680 -3.5869703 -3.5859120 -3.4738211 -3.4735586 -2.2207350 -2.2206257 -2.2200098 -2.2199795 -2.2199441 -2.2199244 -2.2198545 -2.2198339 -2.2189197 -2.2188893 -1.4117908 -1.4115663 -1.4106918 -1.4100828 -1.4098775 -1.4087278 -0.5206371 -0.4341015 -0.0058663 0.0558244 0.0883697 0.0988876 0.1438313 0.1575991 0.1724291 0.2455677 0.2500794 0.2824018 0.2913749 0.2960784 0.3502291 0.4104978 0.4486617 0.5135404 0.5443323 0.6452807 0.7016159 0.7555156 0.7629962 0.8100737 0.8303463 1.0065440 1.0549350 1.0568494 1.1018865 1.1054310 1.1111547 1.1356953 1.2339584 1.2653198 1.3158494 1.3514321 1.4272230 1.4386881 1.5069406 1.5085458 1.5489630 1.5583647 1.6309759 1.6617479 1.7343912 1.7506199 1.7901579 1.8248369 1.8373634 1.9097749 1.9130257 1.9880615 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1777.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 638.031 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.11538 0.14286 27 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968480 -3.5968338 -3.5919807 -3.5919680 -3.5869722 -3.5859121 -3.4738207 -3.4735590 -2.2207313 -2.2206268 -2.2200099 -2.2199786 -2.2199508 -2.2199254 -2.2198565 -2.2198379 -2.2189440 -2.2188996 -1.4117915 -1.4115663 -1.4106892 -1.4100829 -1.4098731 -1.4087359 -0.5198943 -0.4352790 -0.0032354 0.0538171 0.0885979 0.0987591 0.1438269 0.1580302 0.1726784 0.2453885 0.2528417 0.2823974 0.2915658 0.2961656 0.3505019 0.3899761 0.4608520 0.5112540 0.5510803 0.6462721 0.7047602 0.7563211 0.7606543 0.8182613 0.8261161 1.0097281 1.0299404 1.0473031 1.0992048 1.1020126 1.1241891 1.1643294 1.2372740 1.2625028 1.3014327 1.3345370 1.4447092 1.4509342 1.4949310 1.5054410 1.5608613 1.5736358 1.6214415 1.6428067 1.7363381 1.7563347 1.7929699 1.7932915 1.8221146 1.9250110 1.9425748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 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) 70 Time for los (hamilt) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2540.521 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1732.173 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 518.474 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.516 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.11538 0.21429 28 MATRIX SIZE 725 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968485 -3.5968344 -3.5919807 -3.5919678 -3.5869718 -3.5859125 -3.4738200 -3.4735597 -2.2207393 -2.2206336 -2.2200111 -2.2199843 -2.2199571 -2.2199491 -2.2198777 -2.2198448 -2.2189435 -2.2189158 -1.4117925 -1.4115662 -1.4106854 -1.4100832 -1.4098669 -1.4087474 -0.5187868 -0.4370109 0.0009346 0.0505533 0.0889198 0.0985708 0.1438227 0.1586417 0.1730382 0.2453656 0.2571462 0.2823877 0.2918239 0.2962936 0.3509017 0.3703113 0.4656394 0.5080189 0.5646812 0.6477029 0.7087746 0.7493030 0.7611758 0.8263490 0.8312212 0.9853091 1.0301271 1.0372162 1.0904300 1.1026635 1.1461305 1.1865293 1.2224658 1.2778139 1.2953931 1.3190976 1.4413475 1.4486851 1.4877567 1.5221959 1.5640211 1.5980488 1.6017552 1.6514228 1.7196478 1.7283242 1.7708598 1.7930702 1.8710477 1.9217513 1.9500557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 735 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 735 128 allocate hpanel 0.7 MB dimensions 735 128 allocate spanelus 0.7 MB dimensions 735 128 allocate slen 0.7 MB dimensions 735 128 allocate x2 0.7 MB dimensions 735 128 allocate legendre 9.3 MB dimensions 735 13 128 allocate al,bl (row) 0.2 MB dimensions 735 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 735 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2205.919 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1134.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 335.076 Mflops Seclr4(Backtransform (CPU)) : 0.030 337.641 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.11538 0.28571 29 MATRIX SIZE 735 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968489 -3.5968361 -3.5919814 -3.5919682 -3.5869723 -3.5859126 -3.4738193 -3.4735604 -2.2207484 -2.2206410 -2.2200461 -2.2200018 -2.2199729 -2.2199676 -2.2198902 -2.2198782 -2.2189561 -2.2189361 -1.4117939 -1.4115665 -1.4106815 -1.4100835 -1.4098592 -1.4087604 -0.5175061 -0.4389803 0.0063356 0.0461593 0.0892712 0.0983652 0.1438058 0.1592973 0.1734309 0.2454425 0.2628804 0.2823800 0.2920154 0.2964243 0.3513602 0.3523331 0.4648484 0.5045207 0.5836568 0.6491770 0.7128895 0.7396451 0.7566768 0.8356689 0.8480271 0.9578376 1.0079418 1.0495943 1.0778261 1.1078280 1.1735272 1.2008573 1.2020677 1.2951472 1.2987148 1.3128970 1.4107549 1.4448349 1.4903222 1.5423611 1.5555810 1.5886792 1.6227648 1.6773744 1.6885377 1.7012648 1.7654974 1.8157090 1.9004243 1.9209324 1.9280638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 738 allocate HS 4.2 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 738 128 allocate hpanel 0.7 MB dimensions 738 128 allocate spanelus 0.7 MB dimensions 738 128 allocate slen 0.7 MB dimensions 738 128 allocate x2 0.7 MB dimensions 738 128 allocate legendre 9.4 MB dimensions 738 13 128 allocate al,bl (row) 0.2 MB dimensions 738 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 738 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2233.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1747.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 564.137 Mflops Seclr4(Backtransform (CPU)) : 0.020 510.604 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.11538 0.35714 30 MATRIX SIZE 738 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968482 -3.5968362 -3.5919814 -3.5919683 -3.5869725 -3.5859142 -3.4738187 -3.4735610 -2.2207515 -2.2206439 -2.2200474 -2.2200186 -2.2199685 -2.2199556 -2.2199067 -2.2198916 -2.2189810 -2.2189665 -1.4117946 -1.4115664 -1.4106783 -1.4100838 -1.4098521 -1.4087722 -0.5163000 -0.4408023 0.0125613 0.0408507 0.0895877 0.0981820 0.1437978 0.1598744 0.1737857 0.2455403 0.2697433 0.2823715 0.2919100 0.2965566 0.3368843 0.3517953 0.4618836 0.5014458 0.6044753 0.6499465 0.7165237 0.7290149 0.7491126 0.8511229 0.8673443 0.9353677 0.9839652 1.0466479 1.0755855 1.1164489 1.1816425 1.2025555 1.2126713 1.2879527 1.3188307 1.3190329 1.3809556 1.4351866 1.5008349 1.5249218 1.5621716 1.5962681 1.6169016 1.6623196 1.6981649 1.7126613 1.7786998 1.8456340 1.8694863 1.8943697 1.9475600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 732 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 732 128 allocate hpanel 0.7 MB dimensions 732 128 allocate spanelus 0.7 MB dimensions 732 128 allocate slen 0.7 MB dimensions 732 128 allocate x2 0.7 MB dimensions 732 128 allocate legendre 9.3 MB dimensions 732 13 128 allocate al,bl (row) 0.2 MB dimensions 732 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 732 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2614.821 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1634.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 533.637 Mflops Seclr4(Backtransform (CPU)) : 0.020 502.335 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.2, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.11538 0.42857 31 MATRIX SIZE 732 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968472 -3.5968354 -3.5919809 -3.5919673 -3.5869719 -3.5859145 -3.4738182 -3.4735615 -2.2206998 -2.2206253 -2.2200394 -2.2200107 -2.2199478 -2.2199241 -2.2199208 -2.2198897 -2.2189827 -2.2189408 -1.4117950 -1.4115664 -1.4106762 -1.4100832 -1.4098470 -1.4087804 -0.5154331 -0.4420928 0.0189920 0.0350599 0.0898057 0.0980638 0.1437941 0.1602657 0.1740358 0.2456273 0.2767687 0.2823811 0.2910965 0.2966484 0.3254597 0.3521108 0.4592323 0.4993615 0.6232306 0.6486783 0.7164955 0.7224111 0.7425473 0.8660407 0.8864840 0.9202112 0.9618016 1.0325602 1.0825955 1.1274918 1.1632514 1.2230505 1.2276662 1.2858500 1.3125954 1.3349177 1.3629163 1.4255215 1.5136811 1.5162280 1.5615697 1.5855989 1.5974653 1.6701121 1.7014338 1.7420662 1.8157528 1.8415208 1.8513003 1.8854751 1.9218137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 2 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2572.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1169.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 272.189 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.11538 0.50000 32 MATRIX SIZE 728 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5968472 -3.5968354 -3.5919807 -3.5919671 -3.5869713 -3.5859145 -3.4738181 -3.4735616 -2.2206992 -2.2206257 -2.2200389 -2.2200107 -2.2199355 -2.2199196 -2.2199028 -2.2198872 -2.2189823 -2.2189295 -1.4117952 -1.4115662 -1.4106753 -1.4100831 -1.4098449 -1.4087833 -0.5151168 -0.4425598 0.0231067 0.0311732 0.0898826 0.0980209 0.1437940 0.1604062 0.1741255 0.2456634 0.2806043 0.2823838 0.2900339 0.2966824 0.3209509 0.3522229 0.4582122 0.4986224 0.6330433 0.6459208 0.7131895 0.7228518 0.7398480 0.8726328 0.8966507 0.9145878 0.9505959 1.0260629 1.0856457 1.1360054 1.1522497 1.2279764 1.2379870 1.2914531 1.3003790 1.3413148 1.3572971 1.4212276 1.5189743 1.5205636 1.5532021 1.5807873 1.5874011 1.6805543 1.6993830 1.7602655 1.8274772 1.8339584 1.8547862 1.8847481 1.9005528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1548.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 402.921 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.409 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.15385 0.00000 33 MATRIX SIZE 719 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5967257 -3.5967028 -3.5921154 -3.5920941 -3.5869413 -3.5859389 -3.4738122 -3.4735633 -2.2207192 -2.2206210 -2.2200168 -2.2199789 -2.2199562 -2.2199398 -2.2198543 -2.2198366 -2.2189338 -2.2188984 -1.4118965 -1.4115158 -1.4108617 -1.4101109 -1.4097951 -1.4087059 -0.5162545 -0.4325803 -0.0011180 0.0582392 0.0814911 0.0998954 0.1444180 0.1475903 0.1692250 0.2446299 0.2498112 0.2788733 0.2811111 0.2884146 0.3596128 0.4135463 0.4272514 0.5126686 0.5539628 0.6492562 0.7107427 0.7574009 0.7810691 0.8140101 0.8442311 1.0026250 1.0309301 1.0581063 1.0838650 1.0945187 1.0978619 1.1455271 1.2241321 1.2839428 1.3176601 1.3520345 1.4061178 1.4663182 1.5025598 1.5260030 1.5533779 1.5929208 1.6716589 1.7005802 1.7637150 1.7647209 1.8025387 1.8310990 1.8476858 1.8566956 1.8761339 1.9549108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1468.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 457.398 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.023 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.00000 0.15385 0.07143 34 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967254 -3.5967021 -3.5921154 -3.5920942 -3.5869406 -3.5859386 -3.4738120 -3.4735635 -2.2207249 -2.2206169 -2.2200113 -2.2199904 -2.2199437 -2.2199223 -2.2198536 -2.2198229 -2.2189163 -2.2188910 -1.4118969 -1.4115157 -1.4108612 -1.4101108 -1.4097930 -1.4087078 -0.5160007 -0.4329719 -0.0003595 0.0574459 0.0817560 0.0998545 0.1446406 0.1475863 0.1693070 0.2443192 0.2509381 0.2788668 0.2811693 0.2884364 0.3597381 0.4018268 0.4369617 0.5119070 0.5545200 0.6497074 0.7142078 0.7567678 0.7801071 0.8165769 0.8418697 1.0036140 1.0292971 1.0397395 1.0815747 1.0970005 1.1161657 1.1511306 1.2283723 1.2785390 1.3132552 1.3303056 1.4295586 1.4681474 1.5068690 1.5250598 1.5600423 1.5917284 1.6535932 1.6952267 1.7523537 1.7654566 1.8131199 1.8167512 1.8201336 1.8822919 1.9116839 1.9673209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1447.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 323.757 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.15385 0.14286 35 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967251 -3.5967025 -3.5921157 -3.5920946 -3.5869415 -3.5859391 -3.4738117 -3.4735639 -2.2207315 -2.2206170 -2.2200115 -2.2199969 -2.2199581 -2.2199248 -2.2198921 -2.2198431 -2.2189405 -2.2189025 -1.4118980 -1.4115157 -1.4108599 -1.4101110 -1.4097882 -1.4087153 -0.5152777 -0.4340803 0.0018640 0.0551566 0.0824556 0.0997306 0.1452512 0.1475770 0.1695293 0.2438180 0.2538468 0.2788554 0.2813232 0.2884878 0.3600816 0.3850720 0.4468986 0.5097901 0.5579603 0.6509063 0.7231267 0.7535683 0.7787922 0.8240740 0.8363702 0.9919920 1.0230406 1.0304176 1.0779098 1.0949468 1.1463908 1.1672948 1.2333479 1.2711546 1.2963729 1.3064535 1.4600215 1.4716635 1.5178816 1.5205444 1.5802832 1.5891360 1.6341775 1.6653775 1.7214824 1.7519932 1.7905008 1.8151858 1.8561160 1.9254869 1.9384375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1822.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1594.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 500.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.134 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.15385 0.21429 36 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967252 -3.5967029 -3.5921156 -3.5920944 -3.5869425 -3.5859393 -3.4738111 -3.4735645 -2.2207270 -2.2206212 -2.2200511 -2.2199954 -2.2199653 -2.2199565 -2.2198845 -2.2198435 -2.2189415 -2.2189259 -1.4118996 -1.4115156 -1.4108580 -1.4101114 -1.4097805 -1.4087254 -0.5141998 -0.4357119 0.0054052 0.0515923 0.0833942 0.0995578 0.1461158 0.1475628 0.1698547 0.2434885 0.2580792 0.2788436 0.2815443 0.2885657 0.3605953 0.3687793 0.4507299 0.5067862 0.5672543 0.6525298 0.7335832 0.7461131 0.7794558 0.8314299 0.8359290 0.9665074 1.0103319 1.0399487 1.0781516 1.0907789 1.1715397 1.1894452 1.2201254 1.2784118 1.2826818 1.2948473 1.4616384 1.4736555 1.5133555 1.5387029 1.5903107 1.6072148 1.6190463 1.6444889 1.6909884 1.7104085 1.7866676 1.8314066 1.9009770 1.9441614 1.9588082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1620.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1023.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 272.994 Mflops Seclr4(Backtransform (CPU)) : 0.220 45.418 Mflops TIME HAMILT (CPU) = 1.1, HNS = 3.0, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.15385 0.28571 37 MATRIX SIZE 730 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967256 -3.5967039 -3.5921162 -3.5920943 -3.5869430 -3.5859394 -3.4738104 -3.4735652 -2.2207434 -2.2206357 -2.2200490 -2.2200038 -2.2199506 -2.2199451 -2.2199126 -2.2198679 -2.2189538 -2.2189289 -1.4119013 -1.4115156 -1.4108563 -1.4101117 -1.4097711 -1.4087369 -0.5129533 -0.4375698 0.0100296 0.0470178 0.0843598 0.0993686 0.1470462 0.1475530 0.1702112 0.2433348 0.2633812 0.2788289 0.2817380 0.2886497 0.3539929 0.3611800 0.4491428 0.5035206 0.5826280 0.6541052 0.7316231 0.7457394 0.7802459 0.8309825 0.8512660 0.9439363 0.9924030 1.0508949 1.0816939 1.0837838 1.1909876 1.1966786 1.2093031 1.2756623 1.2933391 1.3064231 1.4352366 1.4701801 1.5079631 1.5545120 1.5769972 1.6112001 1.6159998 1.6580553 1.6797623 1.6890698 1.7823442 1.8547854 1.9186354 1.9481940 1.9600381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 736 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 736 128 allocate hpanel 0.7 MB dimensions 736 128 allocate spanelus 0.7 MB dimensions 736 128 allocate slen 0.7 MB dimensions 736 128 allocate x2 0.7 MB dimensions 736 128 allocate legendre 9.3 MB dimensions 736 13 128 allocate al,bl (row) 0.2 MB dimensions 736 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 736 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2214.935 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1733.427 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 590.649 Mflops Seclr4(Backtransform (CPU)) : 0.020 507.840 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.15385 0.35714 38 MATRIX SIZE 736 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967259 -3.5967044 -3.5921169 -3.5920943 -3.5869431 -3.5859412 -3.4738098 -3.4735658 -2.2207527 -2.2206384 -2.2200516 -2.2200144 -2.2199614 -2.2199443 -2.2199159 -2.2198858 -2.2189713 -2.2189465 -1.4119033 -1.4115156 -1.4108550 -1.4101118 -1.4097626 -1.4087474 -0.5117799 -0.4392907 0.0154117 0.0417339 0.0851821 0.0991957 0.1475401 0.1478623 0.1705323 0.2432928 0.2692617 0.2788118 0.2817571 0.2887273 0.3415392 0.3617243 0.4452059 0.5006288 0.6014234 0.6547853 0.7182807 0.7524985 0.7783784 0.8351821 0.8688165 0.9295730 0.9721518 1.0558646 1.0701016 1.0938351 1.1722380 1.2010442 1.2324960 1.2759274 1.3098481 1.3332879 1.4011203 1.4580658 1.5082803 1.5324878 1.5701882 1.5981980 1.6068902 1.6700496 1.6949229 1.7238170 1.7846952 1.8814911 1.8915833 1.9279869 1.9488549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 733 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 733 128 allocate hpanel 0.7 MB dimensions 733 128 allocate spanelus 0.7 MB dimensions 733 128 allocate slen 0.7 MB dimensions 733 128 allocate x2 0.7 MB dimensions 733 128 allocate legendre 9.3 MB dimensions 733 13 128 allocate al,bl (row) 0.2 MB dimensions 733 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 733 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2625.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1358.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 285.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 503.708 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.15385 0.42857 39 MATRIX SIZE 733 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967256 -3.5967040 -3.5921168 -3.5920933 -3.5869424 -3.5859415 -3.4738094 -3.4735662 -2.2207366 -2.2206319 -2.2200539 -2.2200205 -2.2199564 -2.2199231 -2.2199148 -2.2198881 -2.2189896 -2.2189445 -1.4119044 -1.4115155 -1.4108541 -1.4101112 -1.4097566 -1.4087546 -0.5109367 -0.4405108 0.0210022 0.0362373 0.0857328 0.0990836 0.1475336 0.1484153 0.1707584 0.2433020 0.2747286 0.2788170 0.2813156 0.2887849 0.3326687 0.3621183 0.4417404 0.4986614 0.6196578 0.6531225 0.7062871 0.7570250 0.7753140 0.8390593 0.8860962 0.9247753 0.9530274 1.0460209 1.0697143 1.1070461 1.1499768 1.2053365 1.2562296 1.2812456 1.3253819 1.3583958 1.3710815 1.4410306 1.5120029 1.5161415 1.5447255 1.5805727 1.6081866 1.6893911 1.7116325 1.7674283 1.8083364 1.8656243 1.8814982 1.9073212 1.9118138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 736 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 736 128 allocate hpanel 0.7 MB dimensions 736 128 allocate spanelus 0.7 MB dimensions 736 128 allocate slen 0.7 MB dimensions 736 128 allocate x2 0.7 MB dimensions 736 128 allocate legendre 9.3 MB dimensions 736 13 128 allocate al,bl (row) 0.2 MB dimensions 736 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 736 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2657.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1661.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 428.697 Mflops Seclr4(Backtransform (CPU)) : 0.020 507.840 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.15385 0.50000 40 MATRIX SIZE 736 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5967248 -3.5967039 -3.5921174 -3.5920937 -3.5869429 -3.5859418 -3.4738092 -3.4735664 -2.2207318 -2.2206217 -2.2200430 -2.2200423 -2.2199592 -2.2199327 -2.2199196 -2.2198899 -2.2189966 -2.2189513 -1.4119047 -1.4115156 -1.4108539 -1.4101112 -1.4097545 -1.4087575 -0.5106292 -0.4409527 0.0244906 0.0327848 0.0859241 0.0990421 0.1475236 0.1486087 0.1708350 0.2433113 0.2776330 0.2788469 0.2804672 0.2888041 0.3293114 0.3622607 0.4404049 0.4979633 0.6292913 0.6502937 0.7012133 0.7586622 0.7738746 0.8401842 0.8952149 0.9247091 0.9432668 1.0397263 1.0709927 1.1174281 1.1365163 1.2063911 1.2679205 1.2861501 1.3283369 1.3588477 1.3710758 1.4309075 1.5142176 1.5202298 1.5225905 1.5735186 1.6094824 1.7032632 1.7110939 1.7961065 1.8499673 1.8509541 1.8542778 1.8626917 1.9236697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1784.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 986.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 318.306 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.233 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.19231 0.00000 41 MATRIX SIZE 721 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5965694 -3.5965369 -3.5922858 -3.5922539 -3.5869047 -3.5859727 -3.4738010 -3.4735697 -2.2207343 -2.2206124 -2.2200156 -2.2200038 -2.2199618 -2.2199366 -2.2198682 -2.2198348 -2.2189343 -2.2189169 -1.4120154 -1.4114531 -1.4110508 -1.4101471 -1.4097065 -1.4086897 -0.5104599 -0.4314320 0.0057579 0.0590977 0.0735937 0.1012142 0.1305946 0.1522686 0.1654382 0.2425202 0.2505697 0.2726610 0.2743925 0.2806285 0.3696365 0.3958030 0.4231620 0.5103196 0.5660268 0.6535116 0.6995180 0.7894288 0.7912444 0.8223780 0.8632320 0.9939613 1.0039015 1.0402058 1.0605417 1.0887775 1.0890609 1.1916187 1.2093487 1.2941007 1.2990789 1.3438901 1.4211047 1.4866382 1.5058778 1.5220401 1.5966406 1.6325169 1.7144002 1.7343743 1.7613332 1.7810971 1.8003495 1.8095129 1.8493153 1.8591289 1.8656752 1.9577995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1366.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 418.205 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.19231 0.07143 42 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965699 -3.5965374 -3.5922863 -3.5922541 -3.5869043 -3.5859733 -3.4738009 -3.4735698 -2.2207421 -2.2206134 -2.2200573 -2.2200177 -2.2199756 -2.2199315 -2.2198897 -2.2198346 -2.2189345 -2.2189118 -1.4120162 -1.4114532 -1.4110508 -1.4101472 -1.4097046 -1.4086916 -0.5102153 -0.4317922 0.0062917 0.0579946 0.0742954 0.1011692 0.1308891 0.1522580 0.1655074 0.2421019 0.2516928 0.2726981 0.2743883 0.2806355 0.3697793 0.3892969 0.4285309 0.5096329 0.5645452 0.6541211 0.7043987 0.7814290 0.7973711 0.8246114 0.8604022 0.9908849 1.0028027 1.0304014 1.0586923 1.0889571 1.1086144 1.1946701 1.2139969 1.2894856 1.2916647 1.3256604 1.4400990 1.4943222 1.5063208 1.5296731 1.5965152 1.6298999 1.6898486 1.7245670 1.7311828 1.7717493 1.8140885 1.8280421 1.8421869 1.8684935 1.9057579 1.9660725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2134.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 914.859 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 211.703 Mflops Seclr4(Backtransform (CPU)) : 0.020 502.103 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.7, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.19231 0.14286 43 MATRIX SIZE 727 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965703 -3.5965370 -3.5922864 -3.5922541 -3.5869042 -3.5859731 -3.4738005 -3.4735702 -2.2207389 -2.2206195 -2.2200594 -2.2200176 -2.2199704 -2.2199385 -2.2198927 -2.2198384 -2.2189358 -2.2189247 -1.4120177 -1.4114529 -1.4110507 -1.4101472 -1.4096988 -1.4086972 -0.5095184 -0.4328121 0.0078739 0.0551014 0.0759868 0.1010619 0.1317077 0.1522468 0.1657069 0.2413036 0.2545688 0.2728181 0.2743852 0.2806655 0.3701905 0.3773414 0.4362658 0.5077317 0.5628761 0.6555609 0.7165255 0.7710600 0.8031251 0.8311302 0.8529805 0.9751959 0.9983509 1.0285318 1.0558486 1.0901830 1.1438999 1.2011858 1.2233390 1.2764930 1.2772608 1.2983978 1.4684244 1.5061538 1.5157715 1.5446966 1.6000304 1.6200832 1.6636672 1.6829785 1.6927105 1.7444216 1.8087615 1.8549783 1.8842652 1.9016959 1.9474672 1.9905394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 2 Time for al,bl (hamilt) : 0.0 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) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1428.994 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 787.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 201.740 Mflops Seclr4(Backtransform (CPU)) : 0.040 248.430 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.00000 0.19231 0.21429 44 MATRIX SIZE 728 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965706 -3.5965367 -3.5922867 -3.5922540 -3.5869066 -3.5859727 -3.4738000 -3.4735708 -2.2207283 -2.2206154 -2.2200493 -2.2200202 -2.2199464 -2.2199294 -2.2199277 -2.2198704 -2.2189463 -2.2189279 -1.4120198 -1.4114527 -1.4110505 -1.4101475 -1.4096899 -1.4087064 -0.5084802 -0.4343156 0.0104435 0.0510514 0.0780203 0.1009046 0.1328661 0.1522336 0.1659883 0.2405984 0.2585335 0.2729969 0.2743836 0.2807098 0.3653760 0.3707962 0.4394631 0.5050162 0.5661014 0.6572737 0.7277460 0.7634260 0.8083196 0.8414232 0.8429537 0.9546489 0.9886352 1.0357388 1.0569133 1.0919305 1.1818780 1.2022034 1.2185999 1.2651129 1.2762403 1.2847638 1.4785898 1.5030313 1.5424048 1.5488922 1.6092033 1.6105006 1.6451005 1.6484304 1.6712643 1.7084663 1.8090392 1.8761559 1.9188683 1.9456975 1.9685972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.7 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1601.002 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1200.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 373.957 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.748 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.19231 0.28571 45 MATRIX SIZE 727 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965708 -3.5965372 -3.5922860 -3.5922532 -3.5869059 -3.5859735 -3.4737993 -3.4735714 -2.2207269 -2.2206180 -2.2200512 -2.2199890 -2.2199502 -2.2199472 -2.2199239 -2.2198626 -2.2189407 -2.2189250 -1.4120222 -1.4114525 -1.4110501 -1.4101478 -1.4096798 -1.4087162 -0.5072798 -0.4360294 0.0138924 0.0462703 0.0799768 0.1007307 0.1341219 0.1522237 0.1663069 0.2401275 0.2631067 0.2732055 0.2743821 0.2807654 0.3549547 0.3714937 0.4371139 0.5020426 0.5764589 0.6587222 0.7243675 0.7689806 0.8128833 0.8320645 0.8546978 0.9393772 0.9741446 1.0426733 1.0638786 1.0899385 1.1919309 1.1949789 1.2207400 1.2607880 1.2920672 1.2980417 1.4606777 1.4916012 1.5441680 1.5539580 1.5889509 1.6036116 1.6286197 1.6559455 1.6909873 1.6924467 1.8036448 1.8992518 1.9160716 1.9785102 1.9802223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 731 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 731 128 allocate hpanel 0.7 MB dimensions 731 128 allocate spanelus 0.7 MB dimensions 731 128 allocate slen 0.7 MB dimensions 731 128 allocate x2 0.7 MB dimensions 731 128 allocate legendre 9.3 MB dimensions 731 13 128 allocate al,bl (row) 0.2 MB dimensions 731 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 731 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1446.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 887.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 249.198 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.976 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.00000 0.19231 0.35714 46 MATRIX SIZE 731 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965706 -3.5965381 -3.5922860 -3.5922533 -3.5869060 -3.5859747 -3.4737988 -3.4735720 -2.2207386 -2.2206177 -2.2200538 -2.2199909 -2.2199458 -2.2199376 -2.2199245 -2.2198845 -2.2189582 -2.2189417 -1.4120245 -1.4114525 -1.4110502 -1.4101479 -1.4096705 -1.4087251 -0.5061502 -0.4376201 0.0180313 0.0410953 0.0815781 0.1005738 0.1352226 0.1522086 0.1665889 0.2398503 0.2675938 0.2733961 0.2743932 0.2808111 0.3467927 0.3721457 0.4318625 0.4993953 0.5920322 0.6588948 0.7113341 0.7811940 0.8156570 0.8223220 0.8698259 0.9329515 0.9573143 1.0469060 1.0760485 1.0796893 1.1673984 1.1848378 1.2526454 1.2659921 1.3142163 1.3280097 1.4267727 1.4676446 1.5336373 1.5421342 1.5632468 1.5891674 1.6286984 1.6914498 1.6936733 1.7376881 1.7980143 1.8921753 1.9237219 1.9583559 1.9602211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 732 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 732 128 allocate hpanel 0.7 MB dimensions 732 128 allocate spanelus 0.7 MB dimensions 732 128 allocate slen 0.7 MB dimensions 732 128 allocate x2 0.7 MB dimensions 732 128 allocate legendre 9.3 MB dimensions 732 13 128 allocate al,bl (row) 0.2 MB dimensions 732 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 732 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4358.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1153.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 402.280 Mflops Seclr4(Backtransform (CPU)) : 0.040 251.167 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.19231 0.42857 47 MATRIX SIZE 732 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965715 -3.5965385 -3.5922865 -3.5922524 -3.5869055 -3.5859748 -3.4737983 -3.4735724 -2.2207251 -2.2206422 -2.2200679 -2.2200009 -2.2199688 -2.2199305 -2.2199176 -2.2198892 -2.2189658 -2.2189473 -1.4120266 -1.4114525 -1.4110503 -1.4101473 -1.4096640 -1.4087313 -0.5053387 -0.4387495 0.0224470 0.0360285 0.0826223 0.1004667 0.1359731 0.1521987 0.1667864 0.2397205 0.2710148 0.2735306 0.2744378 0.2808420 0.3414850 0.3726039 0.4271245 0.4975780 0.6083838 0.6562505 0.6994904 0.7904642 0.8144622 0.8173147 0.8846548 0.9340244 0.9412351 1.0476248 1.0672593 1.0921447 1.1413598 1.1819448 1.2638149 1.2939997 1.3372088 1.3610348 1.3907246 1.4358335 1.5105843 1.5348178 1.5435901 1.5787142 1.6407819 1.7021850 1.7229798 1.7887553 1.8039545 1.8702701 1.9105514 1.9127291 1.9459624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 734 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 734 128 allocate hpanel 0.7 MB dimensions 734 128 allocate spanelus 0.7 MB dimensions 734 128 allocate slen 0.7 MB dimensions 734 128 allocate x2 0.7 MB dimensions 734 128 allocate legendre 9.3 MB dimensions 734 13 128 allocate al,bl (row) 0.2 MB dimensions 734 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 734 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1647.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1275.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 379.326 Mflops Seclr4(Backtransform (CPU)) : 0.020 505.084 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.19231 0.50000 48 MATRIX SIZE 734 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5965712 -3.5965385 -3.5922865 -3.5922525 -3.5869060 -3.5859754 -3.4737982 -3.4735725 -2.2207247 -2.2206424 -2.2200689 -2.2200016 -2.2199749 -2.2199293 -2.2199248 -2.2198901 -2.2189785 -2.2189593 -1.4120272 -1.4114525 -1.4110501 -1.4101474 -1.4096619 -1.4087336 -0.5050428 -0.4391587 0.0251880 0.0330657 0.0829858 0.1004289 0.1362364 0.1521951 0.1668540 0.2396828 0.2723008 0.2735507 0.2744925 0.2808523 0.3396225 0.3727696 0.4252715 0.4969327 0.6168323 0.6531403 0.6949078 0.7937387 0.8131372 0.8160924 0.8924674 0.9329809 0.9359566 1.0461888 1.0628007 1.1054794 1.1246223 1.1811040 1.2676453 1.3131624 1.3471992 1.3700819 1.3870692 1.4097951 1.5017628 1.5219002 1.5448416 1.5747259 1.6457552 1.7116832 1.7274772 1.8215513 1.8259878 1.8589085 1.8731557 1.8840898 1.9558320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 729 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 729 128 allocate hpanel 0.7 MB dimensions 729 128 allocate spanelus 0.7 MB dimensions 729 128 allocate slen 0.7 MB dimensions 729 128 allocate x2 0.7 MB dimensions 729 128 allocate legendre 9.3 MB dimensions 729 13 128 allocate al,bl (row) 0.2 MB dimensions 729 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 729 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1434.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 842.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 259.578 Mflops Seclr4(Backtransform (CPU)) : 0.030 341.008 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.23077 0.00000 49 MATRIX SIZE 729 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5963849 -3.5963403 -3.5924888 -3.5924436 -3.5868615 -3.5860133 -3.4737879 -3.4735775 -2.2207460 -2.2206151 -2.2200747 -2.2199974 -2.2199851 -2.2199525 -2.2199068 -2.2198443 -2.2189463 -2.2189113 -1.4121378 -1.4113794 -1.4112540 -1.4101917 -1.4096139 -1.4086807 -0.5036515 -0.4304399 0.0133190 0.0574409 0.0654411 0.1029161 0.1187129 0.1577891 0.1611096 0.2395310 0.2511708 0.2660807 0.2690689 0.2726631 0.3801076 0.3801581 0.4164520 0.5072046 0.5789982 0.6579972 0.6885524 0.7903259 0.8301076 0.8321021 0.8828551 0.9791972 0.9832098 1.0254262 1.0390841 1.0873732 1.0912207 1.1883780 1.2384258 1.2671018 1.3153929 1.3363359 1.4432955 1.4705407 1.5219172 1.5524253 1.6444772 1.6713361 1.7310028 1.7564372 1.7685711 1.7711548 1.7744657 1.8040504 1.8630223 1.8694633 1.9009676 1.9347380 1.9745165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4234.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1154.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 379.182 Mflops Seclr4(Backtransform (CPU)) : 0.030 337.276 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.23077 0.07143 50 MATRIX SIZE 725 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5963843 -3.5963398 -3.5924887 -3.5924435 -3.5868609 -3.5860135 -3.4737877 -3.4735776 -2.2207403 -2.2206142 -2.2200726 -2.2199893 -2.2199811 -2.2199348 -2.2199057 -2.2198340 -2.2189349 -2.2189051 -1.4121383 -1.4113793 -1.4112541 -1.4101915 -1.4096114 -1.4086819 -0.5034186 -0.4307620 0.0134906 0.0555997 0.0671778 0.1028811 0.1190486 0.1577835 0.1611738 0.2390795 0.2521798 0.2661096 0.2690681 0.2726763 0.3762000 0.3802774 0.4203712 0.5066143 0.5747938 0.6589079 0.6948844 0.7852704 0.8331689 0.8338766 0.8791708 0.9783774 0.9796706 1.0223410 1.0378054 1.0863329 1.1080410 1.1934092 1.2368335 1.2640018 1.3059463 1.3263161 1.4480609 1.4870682 1.5310173 1.5538196 1.6403454 1.6673865 1.7017842 1.7149392 1.7442001 1.7894131 1.8070367 1.8286272 1.8404154 1.9046161 1.9129403 1.9315021 1.9843332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2551.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1034.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.970 128.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 507.311 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.7, HORB = 0.0, DIAG = 4.4 K= 0.00000 0.23077 0.14286 51 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5963848 -3.5963396 -3.5924889 -3.5924438 -3.5868606 -3.5860135 -3.4737874 -3.4735780 -2.2207358 -2.2206062 -2.2200591 -2.2200089 -2.2199571 -2.2199323 -2.2199259 -2.2198577 -2.2189279 -2.2189227 -1.4121405 -1.4113791 -1.4112547 -1.4101917 -1.4096051 -1.4086866 -0.5027558 -0.4316751 0.0140605 0.0518428 0.0705485 0.1027807 0.1199820 0.1577663 0.1613453 0.2380942 0.2547520 0.2662063 0.2690612 0.2726926 0.3682817 0.3807418 0.4273482 0.5049580 0.5668013 0.6605684 0.7101466 0.7738043 0.8390541 0.8396050 0.8697246 0.9676657 0.9748629 1.0240390 1.0363991 1.0892164 1.1409426 1.2058076 1.2259206 1.2597328 1.2842296 1.3101209 1.4638328 1.5189772 1.5405784 1.5666078 1.6247988 1.6531787 1.6690774 1.6760189 1.7101100 1.7611753 1.8323069 1.8596573 1.8872046 1.9152386 1.9281217 1.9559153 1.9865811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1319.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 354.312 Mflops Seclr4(Backtransform (CPU)) : 0.020 500.722 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.23077 0.21429 52 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5963848 -3.5963396 -3.5924882 -3.5924441 -3.5868627 -3.5860133 -3.4737869 -3.4735785 -2.2207261 -2.2205995 -2.2200478 -2.2200134 -2.2199511 -2.2199380 -2.2199279 -2.2198695 -2.2189427 -2.2189237 -1.4121430 -1.4113790 -1.4112556 -1.4101918 -1.4095959 -1.4086941 -0.5017684 -0.4330232 0.0151630 0.0473866 0.0741825 0.1026399 0.1213038 0.1577448 0.1615893 0.2370828 0.2581228 0.2663712 0.2690625 0.2727152 0.3606963 0.3814286 0.4311460 0.5025825 0.5626846 0.6621308 0.7241310 0.7638311 0.8461864 0.8472287 0.8579518 0.9539871 0.9669009 1.0295140 1.0393456 1.0955288 1.1793314 1.2042431 1.2135377 1.2532827 1.2679105 1.3087751 1.4813631 1.5305469 1.5406810 1.5822754 1.6102171 1.6276077 1.6470794 1.6734921 1.6767540 1.7369160 1.8323216 1.9088726 1.9122938 1.9330842 1.9337748 1.9739587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 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) 70 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) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2561.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1746.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 562.990 Mflops Seclr4(Backtransform (CPU)) : 0.020 502.103 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.23077 0.28571 53 MATRIX SIZE 727 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5963854 -3.5963397 -3.5924881 -3.5924438 -3.5868620 -3.5860138 -3.4737863 -3.4735790 -2.2207269 -2.2206116 -2.2200582 -2.2200092 -2.2199576 -2.2199350 -2.2199257 -2.2198617 -2.2189460 -2.2189257 -1.4121464 -1.4113788 -1.4112565 -1.4101921 -1.4095854 -1.4087021 -0.5006273 -0.4345630 0.0169278 0.0425770 0.0775478 0.1024849 0.1227422 0.1577254 0.1618598 0.2362915 0.2616013 0.2666304 0.2690607 0.2727485 0.3551692 0.3822202 0.4290530 0.4999609 0.5667061 0.6630016 0.7212668 0.7679783 0.8442494 0.8546732 0.8577823 0.9451023 0.9547987 1.0330431 1.0486206 1.1009775 1.1786574 1.1962596 1.2193626 1.2499035 1.2802009 1.3222697 1.4801226 1.5015982 1.5357413 1.5807022 1.6053960 1.6112940 1.6356856 1.6670862 1.7059832 1.7280860 1.8222970 1.8970997 1.9372713 1.9467389 1.9703276 1.9841545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2561.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1280.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 379.497 Mflops Seclr4(Backtransform (CPU)) : 0.020 502.103 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.23077 0.35714 54 MATRIX SIZE 727 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5963856 -3.5963400 -3.5924880 -3.5924435 -3.5868614 -3.5860155 -3.4737858 -3.4735796 -2.2207101 -2.2206109 -2.2200588 -2.2199965 -2.2199507 -2.2199354 -2.2199327 -2.2198740 -2.2189494 -2.2189178 -1.4121493 -1.4113786 -1.4112575 -1.4101921 -1.4095759 -1.4087094 -0.4995542 -0.4359949 0.0193901 0.0376998 0.0802576 0.1023409 0.1240190 0.1577110 0.1621006 0.2357575 0.2643158 0.2671568 0.2691027 0.2727758 0.3522072 0.3829526 0.4227064 0.4976045 0.5779128 0.6617440 0.7079910 0.7781544 0.8369363 0.8593276 0.8698467 0.9406694 0.9429779 1.0338913 1.0636397 1.0971544 1.1625128 1.1672810 1.2391087 1.2742927 1.3089942 1.3400443 1.4509876 1.4627309 1.5193849 1.5785078 1.5820173 1.6076220 1.6309561 1.7034677 1.7279999 1.7535476 1.8054884 1.8805706 1.9381562 1.9602806 1.9681265 1.9906165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2134.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1423.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 492.616 Mflops Seclr4(Backtransform (CPU)) : 0.020 502.103 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.00000 0.23077 0.42857 55 MATRIX SIZE 727 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5963857 -3.5963411 -3.5924876 -3.5924428 -3.5868616 -3.5860151 -3.4737854 -3.4735799 -2.2207083 -2.2206128 -2.2200699 -2.2200103 -2.2199486 -2.2199336 -2.2199083 -2.2198878 -2.2189516 -2.2189236 -1.4121512 -1.4113787 -1.4112582 -1.4101917 -1.4095692 -1.4087143 -0.4987834 -0.4370129 0.0223374 0.0332020 0.0820119 0.1022450 0.1248889 0.1577008 0.1622654 0.2354657 0.2655185 0.2680063 0.2692848 0.2727884 0.3513316 0.3834722 0.4162496 0.4959800 0.5913745 0.6567358 0.6976573 0.7832861 0.8345018 0.8623068 0.8817720 0.9271953 0.9460827 1.0327759 1.0831278 1.0862264 1.1381118 1.1558385 1.2485702 1.3147621 1.3436319 1.3535381 1.4130958 1.4218624 1.5047371 1.5461760 1.5863447 1.6012913 1.6557885 1.7105777 1.7489821 1.7942375 1.8080107 1.8688690 1.9185106 1.9348402 1.9412919 1.9871228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 732 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 732 128 allocate hpanel 0.7 MB dimensions 732 128 allocate spanelus 0.7 MB dimensions 732 128 allocate slen 0.7 MB dimensions 732 128 allocate x2 0.7 MB dimensions 732 128 allocate legendre 9.3 MB dimensions 732 13 128 allocate al,bl (row) 0.2 MB dimensions 732 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 732 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1867.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1568.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 498.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 339.355 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.00000 0.23077 0.50000 56 MATRIX SIZE 732 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5963859 -3.5963413 -3.5924878 -3.5924429 -3.5868621 -3.5860162 -3.4737853 -3.4735801 -2.2207094 -2.2206147 -2.2200727 -2.2200112 -2.2199760 -2.2199410 -2.2199250 -2.2198905 -2.2189732 -2.2189534 -1.4121520 -1.4113787 -1.4112587 -1.4101918 -1.4095671 -1.4087165 -0.4985025 -0.4373823 0.0242885 0.0307161 0.0826155 0.1022087 0.1251976 0.1576971 0.1623216 0.2353715 0.2657610 0.2683362 0.2694838 0.2727933 0.3512979 0.3836599 0.4135496 0.4954002 0.5982890 0.6526334 0.6943530 0.7842911 0.8344518 0.8632116 0.8881441 0.9202652 0.9485747 1.0316801 1.0807853 1.1000709 1.1178136 1.1541011 1.2533057 1.3470236 1.3514198 1.3790088 1.3843676 1.3888354 1.5013027 1.5307648 1.5901801 1.5967151 1.6754485 1.7010546 1.7558265 1.8015197 1.8510634 1.8637263 1.8904948 1.8968553 1.9413707 1.9942572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 729 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 729 128 allocate hpanel 0.7 MB dimensions 729 128 allocate spanelus 0.7 MB dimensions 729 128 allocate slen 0.7 MB dimensions 729 128 allocate x2 0.7 MB dimensions 729 128 allocate legendre 9.3 MB dimensions 729 13 128 allocate al,bl (row) 0.2 MB dimensions 729 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 729 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2152.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1549.682 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 491.963 Mflops Seclr4(Backtransform (CPU)) : 0.020 511.512 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.00000 0.26923 0.00000 57 MATRIX SIZE 729 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5961709 -3.5961144 -3.5927197 -3.5926623 -3.5868116 -3.5860606 -3.4737731 -3.4735867 -2.2207272 -2.2206108 -2.2200746 -2.2200089 -2.2199834 -2.2199512 -2.2199406 -2.2198527 -2.2189480 -2.2189291 -1.4122535 -1.4114636 -1.4112964 -1.4102443 -1.4095170 -1.4086812 -0.4960040 -0.4298392 0.0202175 0.0515744 0.0587174 0.1050270 0.1114746 0.1563834 0.1640560 0.2361349 0.2514368 0.2608065 0.2630741 0.2645224 0.3671243 0.3909759 0.4073086 0.5032169 0.5929477 0.6627129 0.6827075 0.7863420 0.8427815 0.8593179 0.8934683 0.9572648 0.9837377 1.0166061 1.0204417 1.0981818 1.0994970 1.1639645 1.2301388 1.2943560 1.3263576 1.3332112 1.4594716 1.4691547 1.5255950 1.6022426 1.6931137 1.6959357 1.6961607 1.7466221 1.7502048 1.7724770 1.7990862 1.8282625 1.8475517 1.8809343 1.9052367 1.9478046 1.9510111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1829.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1670.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 522.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 339.139 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.7, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.26923 0.07143 58 MATRIX SIZE 727 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5961713 -3.5961144 -3.5927198 -3.5926623 -3.5868112 -3.5860603 -3.4737730 -3.4735869 -2.2207288 -2.2206089 -2.2200727 -2.2200109 -2.2199767 -2.2199420 -2.2199266 -2.2198435 -2.2189347 -2.2189063 -1.4122545 -1.4114640 -1.4112964 -1.4102443 -1.4095146 -1.4086823 -0.4957861 -0.4301173 0.0198248 0.0491009 0.0616275 0.1049969 0.1117862 0.1564320 0.1640531 0.2356976 0.2522181 0.2608379 0.2630728 0.2645253 0.3646319 0.3911530 0.4108561 0.5027261 0.5856139 0.6642146 0.6905344 0.7809566 0.8439301 0.8604573 0.8919407 0.9565691 0.9817838 1.0163793 1.0198741 1.0943683 1.1155151 1.1692216 1.2234252 1.2893821 1.3219520 1.3293752 1.4451986 1.4981685 1.5374440 1.6001123 1.6586172 1.6800388 1.7045181 1.7216054 1.7778584 1.7797701 1.8054979 1.8277203 1.8415994 1.8781714 1.9107212 1.9543708 1.9755160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 731 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 731 128 allocate hpanel 0.7 MB dimensions 731 128 allocate spanelus 0.7 MB dimensions 731 128 allocate slen 0.7 MB dimensions 731 128 allocate x2 0.7 MB dimensions 731 128 allocate legendre 9.3 MB dimensions 731 13 128 allocate al,bl (row) 0.2 MB dimensions 731 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 731 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2170.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1627.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 526.085 Mflops Seclr4(Backtransform (CPU)) : 0.030 338.429 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.26923 0.14286 59 MATRIX SIZE 731 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5961720 -3.5961145 -3.5927197 -3.5926623 -3.5868111 -3.5860606 -3.4737727 -3.4735872 -2.2207283 -2.2206245 -2.2200826 -2.2200187 -2.2199979 -2.2199414 -2.2199401 -2.2198611 -2.2189363 -2.2189263 -1.4122572 -1.4114652 -1.4112965 -1.4102445 -1.4095084 -1.4086859 -0.4951660 -0.4309065 0.0189090 0.0449105 0.0668702 0.1049089 0.1126415 0.1565696 0.1640413 0.2346617 0.2541800 0.2609263 0.2630687 0.2645324 0.3597948 0.3916536 0.4181911 0.5013434 0.5711762 0.6659350 0.7089533 0.7674500 0.8473131 0.8610284 0.8905612 0.9534591 0.9737352 1.0204475 1.0213275 1.0956274 1.1448618 1.1831369 1.2068723 1.2741317 1.2955360 1.3370466 1.4485058 1.5331441 1.5576207 1.5907844 1.6323434 1.6445476 1.6941733 1.7043594 1.7454195 1.7885155 1.8312455 1.8381543 1.8710982 1.8756415 1.9122237 1.9639579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1017.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 249.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 495.220 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.5 K= 0.00000 0.26923 0.21429 60 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5961716 -3.5961134 -3.5927179 -3.5926612 -3.5868119 -3.5860597 -3.4737722 -3.4735876 -2.2207166 -2.2206071 -2.2200326 -2.2200073 -2.2199719 -2.2199341 -2.2199093 -2.2198591 -2.2189281 -2.2189148 -1.4122603 -1.4114666 -1.4112961 -1.4102440 -1.4094988 -1.4086911 -0.4942423 -0.4320738 0.0180445 0.0404070 0.0724762 0.1047903 0.1138446 0.1567727 0.1640368 0.2334991 0.2565639 0.2611021 0.2630813 0.2645505 0.3560729 0.3924060 0.4238619 0.4993533 0.5595505 0.6668879 0.7255672 0.7534244 0.8527557 0.8584507 0.8934407 0.9463935 0.9641268 1.0261712 1.0280806 1.1018083 1.1800046 1.1858211 1.1994383 1.2547508 1.2674269 1.3487684 1.4666033 1.5319570 1.5447392 1.6049455 1.6248431 1.6344679 1.6699014 1.7020310 1.7078364 1.7753939 1.8382565 1.8654160 1.8871863 1.8885377 1.9321367 1.9785592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1581.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 568.544 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.978 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.26923 0.28571 61 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5961716 -3.5961140 -3.5927178 -3.5926615 -3.5868127 -3.5860607 -3.4737718 -3.4735881 -2.2207123 -2.2205837 -2.2200277 -2.2200118 -2.2199686 -2.2199501 -2.2199278 -2.2198710 -2.2189461 -2.2189088 -1.4122640 -1.4114684 -1.4112960 -1.4102444 -1.4094885 -1.4086979 -0.4931761 -0.4334109 0.0177498 0.0358048 0.0776654 0.1046494 0.1151324 0.1569926 0.1640113 0.2324850 0.2586156 0.2614241 0.2631389 0.2645620 0.3551415 0.3932593 0.4238003 0.4971280 0.5563315 0.6661861 0.7200796 0.7567545 0.8565929 0.8599759 0.8991804 0.9357979 0.9580962 1.0302852 1.0385828 1.1110769 1.1628019 1.1977138 1.2089378 1.2511529 1.2611279 1.3616250 1.4836035 1.4878449 1.5210828 1.6166721 1.6166878 1.6476388 1.6539750 1.6854298 1.7287037 1.7696575 1.8233970 1.8597845 1.8741254 1.9460308 1.9633098 1.9960319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2519.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1643.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 536.075 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.26923 0.35714 62 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5961717 -3.5961144 -3.5927176 -3.5926610 -3.5868114 -3.5860621 -3.4737713 -3.4735886 -2.2207113 -2.2205820 -2.2200317 -2.2200191 -2.2199584 -2.2199416 -2.2199112 -2.2198805 -2.2189542 -2.2189012 -1.4122673 -1.4114701 -1.4112959 -1.4102444 -1.4094793 -1.4087033 -0.4921738 -0.4346567 0.0183205 0.0313505 0.0818367 0.1045230 0.1162621 0.1571986 0.1639899 0.2317602 0.2597651 0.2619214 0.2633388 0.2645782 0.3573499 0.3940569 0.4176426 0.4951135 0.5621470 0.6613838 0.7065159 0.7646125 0.8589358 0.8685367 0.9051951 0.9236239 0.9573597 1.0276468 1.0569440 1.1160286 1.1414610 1.1710806 1.2195947 1.2813788 1.2846069 1.3698843 1.4429907 1.4701618 1.5078438 1.6073641 1.6236559 1.6236805 1.6499209 1.7218692 1.7617552 1.7724209 1.7995778 1.8547005 1.8685004 1.9587980 1.9977664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1548.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 510.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.26923 0.42857 63 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5961717 -3.5961144 -3.5927170 -3.5926605 -3.5868114 -3.5860620 -3.4737709 -3.4735889 -2.2206956 -2.2205764 -2.2200258 -2.2200122 -2.2199514 -2.2199412 -2.2199076 -2.2198791 -2.2189509 -2.2188983 -1.4122693 -1.4114712 -1.4112958 -1.4102438 -1.4094727 -1.4087072 -0.4914544 -0.4355447 0.0197376 0.0274491 0.0845255 0.1044385 0.1170304 0.1573393 0.1639756 0.2313328 0.2601901 0.2622437 0.2636901 0.2645867 0.3614390 0.3946223 0.4094144 0.4937163 0.5722176 0.6519766 0.6991861 0.7674975 0.8633171 0.8773852 0.9096746 0.9121776 0.9610678 1.0224998 1.0798905 1.1112432 1.1299434 1.1399690 1.2303163 1.3178518 1.3187957 1.3725033 1.4000211 1.4329564 1.5138715 1.5725797 1.6303518 1.6453688 1.6468265 1.7214049 1.7751453 1.7885362 1.8272579 1.8457273 1.8668694 1.9351031 1.9555091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1518.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.710 136.389 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.707 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 4.0 K= 0.00000 0.26923 0.50000 64 MATRIX SIZE 724 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5961719 -3.5961155 -3.5927171 -3.5926603 -3.5868121 -3.5860630 -3.4737708 -3.4735890 -2.2206910 -2.2205766 -2.2200244 -2.2200086 -2.2199698 -2.2199521 -2.2199224 -2.2198883 -2.2189626 -2.2189286 -1.4122702 -1.4114718 -1.4112958 -1.4102440 -1.4094707 -1.4087090 -0.4911922 -0.4358674 0.0209558 0.0253752 0.0854511 0.1044052 0.1172975 0.1573870 0.1639701 0.2311913 0.2602846 0.2623200 0.2638558 0.2645875 0.3637961 0.3948267 0.4053645 0.4932152 0.5776934 0.6463509 0.6973708 0.7679278 0.8653557 0.8823444 0.9062875 0.9113177 0.9639286 1.0194476 1.1003821 1.1067269 1.1165149 1.1275359 1.2364048 1.3355124 1.3472681 1.3675976 1.3857893 1.4006578 1.5257386 1.5502086 1.6352947 1.6407335 1.6838471 1.6842898 1.7864408 1.7988446 1.8348002 1.8665898 1.8739132 1.9068493 1.9229019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2013.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1449.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 568.576 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.967 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.30769 0.00000 65 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5959311 -3.5958634 -3.5929737 -3.5929054 -3.5867547 -3.5861127 -3.4737570 -3.4735974 -2.2206778 -2.2205708 -2.2200346 -2.2200157 -2.2199579 -2.2199430 -2.2198981 -2.2198288 -2.2189036 -2.2188881 -1.4123540 -1.4116710 -1.4112062 -1.4103046 -1.4094172 -1.4086927 -0.4877315 -0.4298844 0.0233748 0.0418869 0.0568224 0.1075651 0.1091899 0.1513900 0.1709928 0.2328057 0.2511719 0.2561819 0.2562653 0.2566615 0.3569829 0.3964458 0.4021498 0.4982566 0.6077975 0.6676619 0.6823030 0.7789978 0.8538161 0.8657527 0.8907673 0.9383922 1.0055708 1.0098519 1.0148511 1.1118416 1.1239447 1.1379775 1.2005710 1.3118349 1.3403144 1.3527646 1.4561021 1.4994715 1.5319608 1.6384330 1.6782402 1.6879701 1.7061264 1.7210831 1.7579326 1.7625403 1.8042684 1.8076571 1.8817696 1.8936923 1.9263052 1.9276119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 937.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 232.437 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.849 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 2.6 K= 0.00000 0.30769 0.07143 66 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959320 -3.5958637 -3.5929741 -3.5929057 -3.5867558 -3.5861124 -3.4737570 -3.4735975 -2.2206820 -2.2205826 -2.2200456 -2.2200280 -2.2199892 -2.2199498 -2.2199242 -2.2198551 -2.2189163 -2.2188986 -1.4123556 -1.4116719 -1.4112062 -1.4103051 -1.4094151 -1.4086943 -0.4875323 -0.4301136 0.0224224 0.0397827 0.0599012 0.1075381 0.1094614 0.1514251 0.1709863 0.2324189 0.2515985 0.2561771 0.2563071 0.2566810 0.3555389 0.3999195 0.4023276 0.4978659 0.5973299 0.6700265 0.6912715 0.7727758 0.8541341 0.8617534 0.8984703 0.9377054 1.0010770 1.0059156 1.0212814 1.1132579 1.1321761 1.1433584 1.1942754 1.3041340 1.3398760 1.3499530 1.4443035 1.5209022 1.5452144 1.6131251 1.6596921 1.6716184 1.7268650 1.7393984 1.7641975 1.7730602 1.7966840 1.8012305 1.8663152 1.8839283 1.9065288 1.9846507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2108.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1518.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 648.724 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.707 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.30769 0.14286 67 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959323 -3.5958636 -3.5929744 -3.5929057 -3.5867557 -3.5861125 -3.4737567 -3.4735978 -2.2206870 -2.2205903 -2.2200506 -2.2200291 -2.2199977 -2.2199563 -2.2199197 -2.2198687 -2.2189231 -2.2189144 -1.4123586 -1.4116735 -1.4112063 -1.4103051 -1.4094093 -1.4086969 -0.4869649 -0.4307647 0.0200841 0.0357610 0.0663684 0.1074625 0.1101939 0.1515362 0.1709739 0.2314617 0.2526080 0.2561803 0.2563743 0.2568018 0.3531980 0.4028514 0.4078780 0.4967748 0.5773960 0.6713242 0.7120246 0.7567783 0.8552283 0.8575064 0.9122788 0.9346186 0.9882454 1.0090464 1.0307435 1.1133676 1.1557594 1.1579879 1.1803487 1.2848597 1.3099531 1.3702524 1.4368557 1.5518428 1.5536036 1.5914493 1.6246027 1.6730817 1.7191100 1.7542417 1.7560095 1.7793626 1.8017072 1.8191793 1.8429920 1.8822845 1.9033093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1561.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1388.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 399.792 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.901 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.30769 0.21429 68 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959321 -3.5958626 -3.5929742 -3.5929056 -3.5867569 -3.5861121 -3.4737563 -3.4735982 -2.2206773 -2.2205823 -2.2200474 -2.2200244 -2.2199944 -2.2199462 -2.2199144 -2.2198598 -2.2189243 -2.2189173 -1.4123623 -1.4116759 -1.4112059 -1.4103050 -1.4094003 -1.4087006 -0.4861205 -0.4317298 0.0174332 0.0314230 0.0735983 0.1073578 0.1111693 0.1516984 0.1709561 0.2303003 0.2536481 0.2561883 0.2563745 0.2571122 0.3527654 0.4036273 0.4158175 0.4951865 0.5592419 0.6706696 0.7301427 0.7393325 0.8574086 0.8578014 0.9253446 0.9278534 0.9774905 1.0182416 1.0396467 1.1139467 1.1621515 1.1779320 1.1893263 1.2614743 1.2754920 1.3886422 1.4456851 1.5098532 1.5503364 1.6237959 1.6255317 1.6797532 1.6907076 1.7329519 1.7539346 1.7596596 1.8177368 1.8402292 1.8591860 1.8769138 1.9174390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1784.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1338.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.610 108.404 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.901 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 5.0 K= 0.00000 0.30769 0.28571 69 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959320 -3.5958632 -3.5929740 -3.5929054 -3.5867565 -3.5861129 -3.4737559 -3.4735986 -2.2206727 -2.2205818 -2.2200524 -2.2200240 -2.2199684 -2.2199368 -2.2199298 -2.2198603 -2.2189241 -2.2189042 -1.4123665 -1.4116783 -1.4112058 -1.4103053 -1.4093903 -1.4087048 -0.4851465 -0.4328386 0.0153651 0.0270981 0.0803819 0.1072364 0.1121241 0.1518761 0.1709333 0.2292299 0.2544028 0.2561934 0.2562918 0.2574807 0.3556658 0.4045136 0.4192634 0.4933976 0.5485951 0.6660219 0.7167791 0.7494699 0.8609606 0.8640288 0.9181451 0.9358852 0.9719811 1.0342456 1.0422554 1.1145956 1.1541158 1.1926182 1.2055264 1.2502559 1.2574779 1.3940178 1.4624360 1.4670298 1.5274621 1.6240900 1.6549498 1.6742832 1.6919087 1.7139644 1.7558902 1.7630802 1.7952190 1.8370944 1.8599120 1.9183966 1.9542569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.8 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1777.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 848.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 216.376 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.000 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.00000 0.30769 0.35714 70 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959326 -3.5958632 -3.5929737 -3.5929050 -3.5867558 -3.5861126 -3.4737555 -3.4735990 -2.2206972 -2.2205822 -2.2200398 -2.2200252 -2.2199666 -2.2199581 -2.2198964 -2.2198654 -2.2189305 -2.2188909 -1.4123701 -1.4116806 -1.4112057 -1.4103050 -1.4093814 -1.4087091 -0.4842319 -0.4338749 0.0143564 0.0230541 0.0859087 0.1071319 0.1128563 0.1520404 0.1709144 0.2284105 0.2548757 0.2561547 0.2562010 0.2577220 0.3621067 0.4053410 0.4154776 0.4917685 0.5479525 0.6544692 0.7064845 0.7567147 0.8659521 0.8747426 0.9073647 0.9435525 0.9733327 1.0359792 1.0559816 1.1111090 1.1513418 1.1771508 1.2027869 1.2600226 1.2866288 1.3858187 1.4166237 1.4802571 1.5157778 1.6154029 1.6450962 1.6698743 1.6991145 1.7366906 1.7537036 1.7632101 1.7963824 1.8259489 1.8588288 1.9703164 1.9755938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2519.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1643.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 327.215 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.30769 0.42857 71 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959328 -3.5958636 -3.5929734 -3.5929053 -3.5867559 -3.5861144 -3.4737552 -3.4735993 -2.2206972 -2.2205787 -2.2200401 -2.2200345 -2.2199652 -2.2199552 -2.2199094 -2.2198789 -2.2189549 -2.2189021 -1.4123728 -1.4116824 -1.4112062 -1.4103046 -1.4093753 -1.4087121 -0.4835762 -0.4346154 0.0145045 0.0196845 0.0895382 0.1070537 0.1132762 0.1521515 0.1708955 0.2279097 0.2551665 0.2559816 0.2562020 0.2578040 0.3708609 0.4059283 0.4065282 0.4906221 0.5539791 0.6401122 0.7030999 0.7589089 0.8718697 0.8845032 0.8974711 0.9486953 0.9809120 1.0237337 1.0820085 1.1067891 1.1436483 1.1461125 1.2116137 1.2902335 1.3120315 1.3737443 1.3839327 1.4519836 1.5373514 1.6081557 1.6329641 1.6788578 1.6969031 1.7131293 1.7549965 1.7754022 1.8178221 1.8481787 1.8603573 1.9617415 1.9732456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1650.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 538.303 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.415 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.30769 0.50000 72 MATRIX SIZE 724 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5959328 -3.5958626 -3.5929743 -3.5929055 -3.5867566 -3.5861144 -3.4737552 -3.4735994 -2.2206881 -2.2205839 -2.2200485 -2.2200354 -2.2199650 -2.2199629 -2.2199076 -2.2198736 -2.2189679 -2.2189060 -1.4123739 -1.4116829 -1.4112059 -1.4103046 -1.4093732 -1.4087134 -0.4833373 -0.4348848 0.0151034 0.0179808 0.0908076 0.1070292 0.1134094 0.1521898 0.1708903 0.2277416 0.2552969 0.2558775 0.2562041 0.2578045 0.3764865 0.4004519 0.4061411 0.4902128 0.5579992 0.6332195 0.7025021 0.7592033 0.8755631 0.8882655 0.8923767 0.9507122 0.9875654 1.0151684 1.1051578 1.1053419 1.1204935 1.1391563 1.2188694 1.3161584 1.3165845 1.3438239 1.4109963 1.4129146 1.5620817 1.5799761 1.6634089 1.6752480 1.6834991 1.6936416 1.7571112 1.7897474 1.8130474 1.8611113 1.8967532 1.9228349 1.9545186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1093.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 315.665 Mflops Seclr4(Backtransform (CPU)) : 0.220 44.647 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.34615 0.00000 73 MATRIX SIZE 719 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5956711 -3.5955917 -3.5932510 -3.5931716 -3.5866956 -3.5861702 -3.4737401 -3.4736095 -2.2206594 -2.2205895 -2.2200576 -2.2200257 -2.2199961 -2.2199891 -2.2198998 -2.2198427 -2.2189059 -2.2188927 -1.4124341 -1.4118699 -1.4111109 -1.4103733 -1.4093169 -1.4087182 -0.4790882 -0.4308304 0.0207255 0.0308567 0.0620714 0.1096636 0.1105211 0.1462445 0.1784867 0.2298162 0.2476335 0.2490928 0.2512415 0.2522268 0.3498447 0.3849015 0.4135080 0.4922391 0.6233183 0.6731065 0.6860794 0.7692769 0.8554622 0.8643499 0.8783520 0.9227235 0.9955670 1.0187783 1.0557542 1.1116556 1.1277661 1.1617254 1.1720466 1.2928131 1.3741721 1.3791469 1.4601282 1.5365244 1.5403223 1.6143592 1.6487509 1.6843712 1.6925906 1.7074546 1.7246811 1.7599714 1.8174439 1.8377733 1.8962336 1.9392821 1.9483818 1.9570655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1093.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 296.762 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.3, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.34615 0.07143 74 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5956711 -3.5955916 -3.5932508 -3.5931715 -3.5866959 -3.5861699 -3.4737401 -3.4736096 -2.2206610 -2.2205889 -2.2200538 -2.2200292 -2.2199891 -2.2199732 -2.2199065 -2.2198553 -2.2189241 -2.2189010 -1.4124347 -1.4118705 -1.4111107 -1.4103737 -1.4093149 -1.4087192 -0.4789115 -0.4310067 0.0196568 0.0293041 0.0646461 0.1099493 0.1104992 0.1462740 0.1784833 0.2295261 0.2476326 0.2490961 0.2510400 0.2525548 0.3492834 0.3883014 0.4136894 0.4919558 0.6101491 0.6759215 0.6958336 0.7622528 0.8502251 0.8636416 0.8916692 0.9219318 0.9970677 1.0118602 1.0593781 1.1171170 1.1333287 1.1597540 1.1703808 1.2940854 1.3597652 1.3789390 1.4535218 1.5517174 1.5526541 1.5881615 1.6300247 1.6796909 1.7160205 1.7259347 1.7398502 1.7613173 1.8151212 1.8160526 1.8813153 1.9174530 1.9481999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1116.975 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 323.335 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.34615 0.14286 75 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5956706 -3.5955914 -3.5932507 -3.5931715 -3.5866957 -3.5861694 -3.4737398 -3.4736098 -2.2206595 -2.2205868 -2.2200468 -2.2200292 -2.2199876 -2.2199553 -2.2199105 -2.2198682 -2.2189161 -2.2189136 -1.4124374 -1.4118724 -1.4111107 -1.4103737 -1.4093096 -1.4087207 -0.4784086 -0.4315086 0.0168585 0.0258441 0.0708253 0.1104381 0.1107037 0.1463593 0.1784716 0.2287572 0.2476342 0.2491088 0.2507858 0.2530498 0.3491080 0.3966254 0.4142074 0.4911555 0.5862128 0.6757338 0.7169979 0.7451262 0.8485501 0.8620884 0.9145808 0.9185400 0.9985698 1.0032520 1.0662438 1.1320965 1.1372501 1.1506163 1.1821906 1.2877640 1.3270174 1.3869531 1.4436208 1.5296982 1.5748172 1.6003972 1.6042449 1.6802471 1.7283392 1.7503365 1.7584604 1.7706258 1.8005199 1.8126038 1.8443369 1.9143046 1.9312977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) 70 Time for los (hamilt) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1661.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 285.010 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.273 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.34615 0.21429 76 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5956700 -3.5955904 -3.5932506 -3.5931714 -3.5866969 -3.5861688 -3.4737395 -3.4736101 -2.2206466 -2.2205779 -2.2200499 -2.2200236 -2.2199887 -2.2199420 -2.2199101 -2.2198585 -2.2189190 -2.2189134 -1.4124414 -1.4118752 -1.4111104 -1.4103736 -1.4093012 -1.4087228 -0.4776611 -0.4322548 0.0133975 0.0218441 0.0783068 0.1103515 0.1116577 0.1464832 0.1784533 0.2277593 0.2476375 0.2491362 0.2506198 0.2532588 0.3514743 0.4063466 0.4149746 0.4899830 0.5631650 0.6710940 0.7253933 0.7370185 0.8550477 0.8608502 0.9116841 0.9368393 0.9871149 1.0162068 1.0724633 1.1232120 1.1510360 1.1534729 1.2079241 1.2686668 1.2888701 1.4096779 1.4322942 1.4817137 1.5626266 1.6199595 1.6444502 1.6863517 1.7086630 1.7337145 1.7534974 1.7913117 1.8074907 1.8305560 1.8457937 1.8881722 1.9333326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1762.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1121.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 350.020 Mflops Seclr4(Backtransform (CPU)) : 0.040 241.652 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.34615 0.28571 77 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5956706 -3.5955911 -3.5932504 -3.5931715 -3.5866955 -3.5861703 -3.4737392 -3.4736105 -2.2206630 -2.2205786 -2.2200610 -2.2200245 -2.2199880 -2.2199423 -2.2199042 -2.2198569 -2.2189261 -2.2189014 -1.4124460 -1.4118784 -1.4111105 -1.4103738 -1.4092922 -1.4087254 -0.4768000 -0.4331157 0.0103559 0.0178219 0.0856146 0.1102501 0.1124885 0.1466230 0.1784287 0.2267839 0.2476390 0.2491793 0.2505283 0.2530506 0.3573756 0.4135222 0.4158538 0.4886482 0.5459478 0.6586681 0.7135366 0.7488438 0.8608732 0.8686446 0.9024845 0.9538258 0.9823961 1.0356997 1.0720457 1.1089999 1.1585354 1.1762740 1.2191904 1.2534655 1.2643910 1.4076725 1.4340048 1.4464490 1.5535007 1.6245721 1.6727573 1.6870484 1.6972180 1.7420637 1.7471801 1.7642183 1.8091713 1.8349316 1.8854304 1.8902979 1.9544644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1629.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 509.939 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.351 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.34615 0.35714 78 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5956706 -3.5955911 -3.5932515 -3.5931718 -3.5866966 -3.5861699 -3.4737389 -3.4736108 -2.2206455 -2.2205802 -2.2200687 -2.2200458 -2.2199855 -2.2199648 -2.2199024 -2.2198778 -2.2189314 -2.2188935 -1.4124503 -1.4118814 -1.4111109 -1.4103733 -1.4092840 -1.4087280 -0.4759927 -0.4339234 0.0083711 0.0141401 0.0917775 0.1101601 0.1129628 0.1467416 0.1784027 0.2259943 0.2476331 0.2492441 0.2504972 0.2525466 0.3667817 0.4140759 0.4166686 0.4874205 0.5381586 0.6399361 0.7094000 0.7542329 0.8626282 0.8850238 0.8927462 0.9630503 0.9878504 1.0591635 1.0603820 1.1024344 1.1738949 1.1815141 1.2003633 1.2404835 1.2894511 1.3881925 1.3883541 1.4737780 1.5489791 1.6128401 1.6645729 1.6912484 1.7145096 1.7158792 1.7500831 1.7740554 1.8096077 1.8284878 1.8979292 1.9497246 1.9793008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2509.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1393.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 395.136 Mflops Seclr4(Backtransform (CPU)) : 0.060 162.901 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.34615 0.42857 79 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5956709 -3.5955915 -3.5932511 -3.5931712 -3.5866959 -3.5861716 -3.4737386 -3.4736110 -2.2206472 -2.2205822 -2.2200570 -2.2200311 -2.2199833 -2.2199708 -2.2199096 -2.2198773 -2.2189410 -2.2189029 -1.4124530 -1.4118833 -1.4111109 -1.4103732 -1.4092785 -1.4087298 -0.4754147 -0.4345020 0.0076454 0.0112262 0.0959971 0.1100956 0.1130481 0.1468282 0.1783925 0.2255078 0.2476383 0.2492950 0.2505079 0.2520288 0.3787717 0.4068978 0.4172531 0.4865519 0.5391079 0.6224821 0.7088810 0.7557120 0.8659661 0.8841196 0.8975317 0.9690984 1.0002065 1.0390905 1.0888380 1.0998492 1.1553845 1.1812328 1.1954003 1.2635465 1.2988986 1.3459739 1.3936188 1.4655010 1.5622993 1.6220293 1.6408779 1.6823278 1.6907343 1.7307227 1.7501495 1.7621519 1.8228176 1.8724538 1.9043100 1.9841366 1.9863784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2467.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1609.331 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 508.792 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.34615 0.50000 80 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5956707 -3.5955906 -3.5932508 -3.5931713 -3.5866964 -3.5861704 -3.4737385 -3.4736111 -2.2206305 -2.2205783 -2.2200503 -2.2200312 -2.2199628 -2.2199580 -2.2199068 -2.2198724 -2.2189151 -2.2189046 -1.4124537 -1.4118838 -1.4111106 -1.4103731 -1.4092761 -1.4087303 -0.4752040 -0.4347128 0.0077404 0.0098806 0.0975302 0.1100761 0.1130087 0.1468575 0.1783894 0.2253415 0.2476390 0.2493233 0.2505391 0.2518000 0.3884872 0.3983688 0.4174640 0.4862402 0.5413618 0.6149241 0.7090093 0.7558739 0.8685616 0.8796846 0.9019269 0.9720880 1.0158019 1.0199303 1.0990030 1.1139897 1.1290624 1.1755544 1.2050524 1.2877143 1.2945353 1.3173526 1.4231685 1.4327912 1.5917693 1.6072883 1.6382007 1.6691227 1.6859957 1.7370583 1.7471375 1.7554475 1.8334451 1.9064057 1.9210964 1.9389556 1.9837126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1769.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1548.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 516.243 Mflops Seclr4(Backtransform (CPU)) : 0.040 242.325 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.38462 0.00000 81 MATRIX SIZE 719 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5953911 -3.5953024 -3.5935441 -3.5934555 -3.5866320 -3.5862309 -3.4737226 -3.4736229 -2.2206479 -2.2205901 -2.2200493 -2.2200462 -2.2200086 -2.2199925 -2.2198707 -2.2198655 -2.2189078 -2.2188929 -1.4124848 -1.4120512 -1.4110120 -1.4104498 -1.4092176 -1.4087570 -0.4703637 -0.4328977 0.0153324 0.0207421 0.0715707 0.1105287 0.1138918 0.1410665 0.1864581 0.2274136 0.2389148 0.2428910 0.2488839 0.2495356 0.3457091 0.3737484 0.4249373 0.4851422 0.6390915 0.6788204 0.6925134 0.7580371 0.8407085 0.8617792 0.8733705 0.9102683 0.9916290 1.0270230 1.0858997 1.1053980 1.1465882 1.1502508 1.2060106 1.2708850 1.3975008 1.4061018 1.4683610 1.5484850 1.5805671 1.5831227 1.5878382 1.6613330 1.6684564 1.6771590 1.7024107 1.7843253 1.8676223 1.8770981 1.9144642 1.9553261 1.9611429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4199.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1399.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 409.684 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.029 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.38462 0.07143 82 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5953913 -3.5953026 -3.5935441 -3.5934556 -3.5866326 -3.5862315 -3.4737226 -3.4736230 -2.2206481 -2.2205943 -2.2200619 -2.2200424 -2.2200070 -2.2199996 -2.2199157 -2.2198789 -2.2189311 -2.2189183 -1.4124859 -1.4120520 -1.4110122 -1.4104498 -1.4092162 -1.4087575 -0.4702142 -0.4330194 0.0143128 0.0195343 0.0736137 0.1108951 0.1138730 0.1410878 0.1864528 0.2272253 0.2389126 0.2428851 0.2482131 0.2499786 0.3459281 0.3769725 0.4251024 0.4849574 0.6240530 0.6806738 0.7026783 0.7509407 0.8374095 0.8715826 0.8766658 0.9092287 0.9944396 1.0207568 1.0914132 1.1078975 1.1419442 1.1546239 1.2072409 1.2761139 1.3816026 1.3987172 1.4674510 1.5438024 1.5748737 1.5780480 1.5976433 1.6403641 1.6907636 1.6978196 1.7232546 1.7852364 1.8370412 1.8755093 1.9011659 1.9466113 1.9784772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1492.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 622.080 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.38462 0.14286 83 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5953908 -3.5953025 -3.5935446 -3.5934555 -3.5866324 -3.5862304 -3.4737224 -3.4736232 -2.2206432 -2.2205972 -2.2200686 -2.2200471 -2.2200095 -2.2199684 -2.2199142 -2.2198694 -2.2189194 -2.2189112 -1.4124885 -1.4120541 -1.4110121 -1.4104498 -1.4092111 -1.4087578 -0.4697893 -0.4333660 0.0115383 0.0165998 0.0788742 0.1118640 0.1138257 0.1411488 0.1864411 0.2267177 0.2389118 0.2428798 0.2473284 0.2501809 0.3476653 0.3852423 0.4255838 0.4844397 0.5976687 0.6767527 0.7202775 0.7374085 0.8409722 0.8674928 0.9034090 0.9052367 1.0037717 1.0075691 1.1065666 1.1082207 1.1323971 1.1655476 1.2147488 1.2823477 1.3464247 1.3897316 1.4585462 1.5008759 1.5660258 1.6076009 1.6145389 1.6327358 1.7080262 1.7433411 1.7637026 1.7880907 1.7882179 1.8637817 1.8712646 1.9439816 1.9637331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1784.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 986.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 293.965 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.901 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.38462 0.21429 84 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5953903 -3.5953023 -3.5935445 -3.5934561 -3.5866333 -3.5862302 -3.4737222 -3.4736234 -2.2206588 -2.2205952 -2.2200648 -2.2200464 -2.2199986 -2.2199607 -2.2199111 -2.2198722 -2.2189287 -2.2189165 -1.4124927 -1.4120573 -1.4110126 -1.4104498 -1.4092040 -1.4087586 -0.4691589 -0.4338841 0.0078973 0.0129610 0.0856672 0.1130942 0.1137548 0.1412362 0.1864219 0.2260140 0.2389097 0.2428696 0.2465973 0.2498025 0.3523751 0.3958978 0.4262986 0.4836728 0.5714103 0.6642578 0.7193903 0.7414159 0.8542543 0.8632628 0.8980550 0.9312764 0.9951816 1.0201563 1.0970972 1.1285232 1.1308721 1.1711043 1.2354031 1.2738937 1.3057687 1.3997124 1.4358966 1.4526765 1.5637599 1.6088238 1.6385528 1.6631240 1.7247768 1.7315296 1.7890118 1.7947718 1.8053043 1.8436901 1.8659377 1.9076481 1.9637147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1474.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 540.076 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.38462 0.28571 85 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5953902 -3.5953017 -3.5935440 -3.5934556 -3.5866321 -3.5862313 -3.4737219 -3.4736237 -2.2206396 -2.2205831 -2.2200674 -2.2200417 -2.2199956 -2.2199478 -2.2199024 -2.2198563 -2.2189225 -2.2189054 -1.4124972 -1.4120610 -1.4110119 -1.4104499 -1.4091956 -1.4087594 -0.4684341 -0.4344847 0.0044649 0.0092149 0.0925866 0.1136799 0.1141824 0.1413383 0.1864024 0.2252811 0.2389136 0.2428749 0.2460987 0.2489523 0.3605578 0.4058983 0.4271199 0.4827928 0.5492886 0.6436483 0.7153857 0.7494998 0.8603444 0.8738065 0.8891822 0.9550452 0.9888468 1.0425342 1.0809772 1.1324981 1.1541296 1.1729449 1.2473838 1.2658613 1.2708271 1.4053322 1.4064452 1.4280125 1.5707511 1.6077993 1.6288972 1.6884316 1.7129240 1.7488584 1.7724476 1.7972229 1.8574313 1.8626916 1.8638955 1.8853175 1.9725821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1755.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 540.076 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.38462 0.35714 86 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5953905 -3.5953019 -3.5935439 -3.5934554 -3.5866319 -3.5862310 -3.4737216 -3.4736239 -2.2206220 -2.2205801 -2.2200751 -2.2200497 -2.2199784 -2.2199515 -2.2199013 -2.2198678 -2.2189118 -2.2188898 -1.4125014 -1.4120641 -1.4110122 -1.4104493 -1.4091881 -1.4087598 -0.4677559 -0.4350513 0.0019607 0.0058284 0.0986113 0.1136093 0.1147920 0.1414240 0.1863835 0.2246625 0.2389049 0.2428872 0.2458530 0.2478984 0.3718455 0.4112818 0.4278792 0.4819732 0.5348418 0.6208768 0.7151092 0.7531307 0.8594186 0.8803232 0.8933137 0.9699662 0.9934067 1.0643841 1.0694815 1.1309761 1.1756147 1.1776732 1.2307352 1.2350096 1.2909669 1.3601227 1.3892294 1.4595581 1.5815167 1.5873328 1.6150940 1.6832183 1.7014711 1.7552778 1.8034528 1.8082734 1.8176957 1.8707202 1.9207500 1.9240971 1.9846314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1492.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 492.737 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.6, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.38462 0.42857 87 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5953907 -3.5953014 -3.5935440 -3.5934555 -3.5866328 -3.5862322 -3.4737215 -3.4736241 -2.2206077 -2.2205810 -2.2200739 -2.2200460 -2.2199795 -2.2199702 -2.2199086 -2.2198698 -2.2189314 -2.2189080 -1.4125041 -1.4120663 -1.4110120 -1.4104493 -1.4091835 -1.4087611 -0.4672716 -0.4354590 0.0006786 0.0032825 0.1029006 0.1135591 0.1148407 0.1414822 0.1863688 0.2242529 0.2389052 0.2428981 0.2458580 0.2469425 0.3851781 0.4085855 0.4284203 0.4813866 0.5298186 0.6020938 0.7159936 0.7541453 0.8605590 0.8728404 0.9061898 0.9786016 1.0066892 1.0463633 1.0996292 1.1278370 1.1657571 1.1814739 1.2262236 1.2401492 1.2865671 1.3183096 1.4052457 1.4702952 1.5706964 1.5948805 1.6077280 1.6523842 1.6951817 1.7795307 1.7816740 1.8039070 1.8437906 1.9020021 1.9428804 1.9765530 1.9967090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1321.951 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 355.056 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.860 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.38462 0.50000 88 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5953907 -3.5953014 -3.5935439 -3.5934551 -3.5866326 -3.5862316 -3.4737214 -3.4736242 -2.2206079 -2.2205823 -2.2200583 -2.2200353 -2.2199796 -2.2199641 -2.2199057 -2.2198702 -2.2189077 -2.2189076 -1.4125053 -1.4120670 -1.4110120 -1.4104491 -1.4091816 -1.4087611 -0.4670954 -0.4356081 0.0004123 0.0022262 0.1045322 0.1135426 0.1147141 0.1415049 0.1863680 0.2241127 0.2389064 0.2429023 0.2460598 0.2464018 0.3985319 0.3985875 0.4286180 0.4811768 0.5297726 0.5942889 0.7164707 0.7542626 0.8621680 0.8690485 0.9102718 0.9822507 1.0214436 1.0298788 1.1255392 1.1265399 1.1411842 1.1813225 1.2308055 1.2612658 1.2765529 1.2904318 1.4369409 1.4466598 1.5896972 1.5938423 1.6066601 1.6195680 1.7051828 1.7618796 1.7933419 1.7992163 1.8577866 1.9476190 1.9494803 1.9555881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1441.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 375.745 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.901 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.00000 0.42308 0.00000 89 MATRIX SIZE 721 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5950960 -3.5950005 -3.5938497 -3.5937538 -3.5865663 -3.5862954 -3.4737049 -3.4736376 -2.2206100 -2.2205941 -2.2200691 -2.2200626 -2.2200253 -2.2200114 -2.2198752 -2.2198703 -2.2189004 -2.2188943 -1.4125024 -1.4122085 -1.4109119 -1.4105328 -1.4091215 -1.4088087 -0.4618734 -0.4362409 0.0102027 0.0128571 0.0822829 0.1100257 0.1176544 0.1359528 0.1948026 0.2259410 0.2300674 0.2367564 0.2465732 0.2479713 0.3444255 0.3638217 0.4362695 0.4769914 0.6543989 0.6831180 0.7008714 0.7460291 0.8279952 0.8450172 0.8801691 0.9008528 0.9946001 1.0389227 1.0614525 1.1135201 1.1534029 1.1894632 1.2446476 1.2537324 1.4185556 1.4227470 1.4686410 1.5365688 1.5382803 1.5726582 1.6139264 1.6394819 1.6484812 1.6559419 1.6687430 1.8469285 1.8862216 1.9177646 1.9256716 1.9371951 1.9858571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.8 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2108.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1025.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 310.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.863 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.42308 0.07143 90 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5950957 -3.5950006 -3.5938491 -3.5937544 -3.5865666 -3.5862956 -3.4737048 -3.4736377 -2.2206252 -2.2205949 -2.2200695 -2.2200586 -2.2200173 -2.2200028 -2.2199026 -2.2198973 -2.2189273 -2.2189194 -1.4125035 -1.4122091 -1.4109126 -1.4105330 -1.4091203 -1.4088088 -0.4617565 -0.4363076 0.0092213 0.0118353 0.0839131 0.1105418 0.1176420 0.1359661 0.1947984 0.2258526 0.2300636 0.2367572 0.2460291 0.2479847 0.3453478 0.3667620 0.4364132 0.4768994 0.6387300 0.6819916 0.7103640 0.7406533 0.8282529 0.8593682 0.8775860 0.8993998 0.9986096 1.0327418 1.0669818 1.1078657 1.1603795 1.1903442 1.2478443 1.2577917 1.4053366 1.4091944 1.4711676 1.5161207 1.5249645 1.5891204 1.6058423 1.6454330 1.6617879 1.6664225 1.7009187 1.8478010 1.8558459 1.9055766 1.9222630 1.9355321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1636.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 517.343 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.42308 0.14286 91 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5950957 -3.5950005 -3.5938491 -3.5937544 -3.5865664 -3.5862948 -3.4737047 -3.4736378 -2.2206272 -2.2205949 -2.2200753 -2.2200590 -2.2200141 -2.2199963 -2.2199147 -2.2198808 -2.2189222 -2.2189079 -1.4125064 -1.4122115 -1.4109126 -1.4105328 -1.4091159 -1.4088081 -0.4614248 -0.4364992 0.0065248 0.0092270 0.0882464 0.1119186 0.1176101 0.1360046 0.1947890 0.2256035 0.2300608 0.2367717 0.2449373 0.2476074 0.3487568 0.3745882 0.4368236 0.4766412 0.6113700 0.6709116 0.7213837 0.7358382 0.8383980 0.8717041 0.8868393 0.8945834 1.0105712 1.0192794 1.0821820 1.0938320 1.1746218 1.1934926 1.2512804 1.2714771 1.3679593 1.3931730 1.4649026 1.4717876 1.5080080 1.5902814 1.6312045 1.6489469 1.6945559 1.7173534 1.7461852 1.8010850 1.8504781 1.8648866 1.9283535 1.9309959 1.9929944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1636.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 522.732 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.42308 0.21429 92 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5950958 -3.5950005 -3.5938489 -3.5937541 -3.5865672 -3.5862958 -3.4737045 -3.4736379 -2.2206278 -2.2205934 -2.2200752 -2.2200562 -2.2200122 -2.2199795 -2.2199131 -2.2198721 -2.2189303 -2.2189127 -1.4125103 -1.4122149 -1.4109126 -1.4105327 -1.4091099 -1.4088074 -0.4609340 -0.4367878 0.0029047 0.0058213 0.0940452 0.1137199 0.1175607 0.1360604 0.1947744 0.2252381 0.2300565 0.2367972 0.2437840 0.2466539 0.3554022 0.3853901 0.4374338 0.4762531 0.5833325 0.6500841 0.7210716 0.7424540 0.8582635 0.8653651 0.8870019 0.9169346 1.0059933 1.0295604 1.0776829 1.1043240 1.1836247 1.1957726 1.2620822 1.2802456 1.3253903 1.3903134 1.4242259 1.4369771 1.5075334 1.5773922 1.6563042 1.6825717 1.7343426 1.7461513 1.7739246 1.7820759 1.8295330 1.8553088 1.9248934 1.9395709 1.9545519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1057.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 261.126 Mflops Seclr4(Backtransform (CPU)) : 0.040 241.652 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.5, HORB = 0.0, DIAG = 2.3 K= 0.00000 0.42308 0.28571 93 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5950958 -3.5950002 -3.5938486 -3.5937535 -3.5865660 -3.5862962 -3.4737044 -3.4736381 -2.2206266 -2.2205748 -2.2200735 -2.2200538 -2.2200011 -2.2199729 -2.2199011 -2.2198647 -2.2189209 -2.2189017 -1.4125148 -1.4122188 -1.4109119 -1.4105329 -1.4091029 -1.4088065 -0.4603715 -0.4371257 -0.0006499 0.0022498 0.1000978 0.1154322 0.1175073 0.1361255 0.1947569 0.2248321 0.2300544 0.2368383 0.2428266 0.2453513 0.3652796 0.3969557 0.4381342 0.4757993 0.5580717 0.6249271 0.7211342 0.7478849 0.8602693 0.8784289 0.8821748 0.9443605 0.9980197 1.0540094 1.0639705 1.1308789 1.1834110 1.1921045 1.2669671 1.2830568 1.2918523 1.3774749 1.4048869 1.4117954 1.5140834 1.5660425 1.6497792 1.7089576 1.7363014 1.7417490 1.7882598 1.8290093 1.8610184 1.8652505 1.9065035 1.9196391 1.9599058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1726.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1249.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 294.689 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.596 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.00000 0.42308 0.35714 94 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5950950 -3.5949989 -3.5938493 -3.5937534 -3.5865657 -3.5862950 -3.4737042 -3.4736382 -2.2206007 -2.2205830 -2.2200700 -2.2200482 -2.2199766 -2.2199599 -2.2198829 -2.2198643 -2.2189097 -2.2188885 -1.4125190 -1.4122222 -1.4109118 -1.4105320 -1.4090965 -1.4088055 -0.4598474 -0.4374476 -0.0034194 -0.0009304 0.1054492 0.1166047 0.1174621 0.1361819 0.1947439 0.2244634 0.2300531 0.2368877 0.2421902 0.2440002 0.3776402 0.4061512 0.4387831 0.4753747 0.5386136 0.6005219 0.7224837 0.7505222 0.8572296 0.8704215 0.9030488 0.9643014 0.9996313 1.0546234 1.0825039 1.1584297 1.1726699 1.1877344 1.2447865 1.2611863 1.3049539 1.3328440 1.3956773 1.4413602 1.5225172 1.5545999 1.6117572 1.6893762 1.7183858 1.7869424 1.8324301 1.8558490 1.8638030 1.9029758 1.9069957 1.9210812 1.9778923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 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) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1151.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 336.623 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.42308 0.42857 95 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5950949 -3.5949990 -3.5938493 -3.5937533 -3.5865665 -3.5862954 -3.4737041 -3.4736383 -2.2206002 -2.2205845 -2.2200710 -2.2200474 -2.2199802 -2.2199678 -2.2198889 -2.2198710 -2.2189317 -2.2189026 -1.4125218 -1.4122246 -1.4109119 -1.4105321 -1.4090923 -1.4088053 -0.4594736 -0.4376816 -0.0050425 -0.0032118 0.1093235 0.1170172 0.1174270 0.1362177 0.1947336 0.2242073 0.2300490 0.2369324 0.2419480 0.2428761 0.3909018 0.4089412 0.4392429 0.4750658 0.5278469 0.5813862 0.7239185 0.7514786 0.8564961 0.8640810 0.9152026 0.9748540 1.0114403 1.0468517 1.1136256 1.1637985 1.1716614 1.1791994 1.2256101 1.2638994 1.2917101 1.2948573 1.4183576 1.4643517 1.5297634 1.5432980 1.5830548 1.6381540 1.7421346 1.8248752 1.8260415 1.8578417 1.8694634 1.9373822 1.9476325 1.9591919 1.9912531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.0 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1140.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 286.756 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 0.00000 0.42308 0.50000 96 MATRIX SIZE 722 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5950956 -3.5949994 -3.5938500 -3.5937540 -3.5865669 -3.5862960 -3.4737040 -3.4736384 -2.2206001 -2.2205887 -2.2200852 -2.2200680 -2.2199887 -2.2199749 -2.2199105 -2.2198699 -2.2189113 -2.2189098 -1.4125230 -1.4122257 -1.4109120 -1.4105324 -1.4090909 -1.4088052 -0.4593384 -0.4377669 -0.0055248 -0.0040860 0.1108413 0.1169917 0.1174100 0.1362276 0.1947210 0.2241130 0.2300434 0.2369483 0.2421262 0.2422129 0.4005299 0.4051223 0.4394071 0.4749469 0.5251323 0.5736084 0.7245200 0.7516753 0.8571466 0.8610006 0.9186967 0.9779200 1.0228603 1.0390060 1.1392342 1.1551560 1.1629517 1.1725394 1.2384131 1.2645045 1.2731559 1.2805812 1.4512761 1.4528631 1.5320176 1.5380103 1.5947732 1.5977277 1.7596180 1.8030331 1.8471955 1.8494868 1.8843216 1.9708964 1.9731014 1.9744723 1.9915513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2509.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1447.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 421.700 Mflops Seclr4(Backtransform (CPU)) : 0.120 80.365 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.46154 0.00000 97 MATRIX SIZE 722 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5947892 -3.5946904 -3.5941617 -3.5940632 -3.5864985 -3.5863619 -3.4736872 -3.4736533 -2.2206144 -2.2205973 -2.2200756 -2.2200744 -2.2200167 -2.2200121 -2.2198770 -2.2198768 -2.2189021 -2.2188997 -1.4124840 -1.4123351 -1.4108132 -1.4106219 -1.4090304 -1.4088722 -0.4539414 -0.4409172 0.0067883 0.0078328 0.0925109 0.1070088 0.1217855 0.1309895 0.2034275 0.2211497 0.2259338 0.2315399 0.2454962 0.2465252 0.3457875 0.3556706 0.4473313 0.4678751 0.6680583 0.6834958 0.7108488 0.7338588 0.8211664 0.8309725 0.8850240 0.8940651 1.0043134 1.0390542 1.0540646 1.0924510 1.1768171 1.2231300 1.2436349 1.2865241 1.4166039 1.4357381 1.4498631 1.5088976 1.5324815 1.5846094 1.5888757 1.6192375 1.6316128 1.6402523 1.7143336 1.8430087 1.9107278 1.9152527 1.9291509 1.9875009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1807.159 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1459.629 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 418.186 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.242 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.46154 0.07143 98 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5947893 -3.5946904 -3.5941616 -3.5940624 -3.5864990 -3.5863623 -3.4736872 -3.4736534 -2.2206131 -2.2205896 -2.2200758 -2.2200719 -2.2200174 -2.2200133 -2.2199059 -2.2199000 -2.2189259 -2.2189177 -1.4124849 -1.4123360 -1.4108130 -1.4106219 -1.4090295 -1.4088720 -0.4538629 -0.4409315 0.0058337 0.0068920 0.0938045 0.1077370 0.1217783 0.1309945 0.2034261 0.2211482 0.2259082 0.2315502 0.2450078 0.2462843 0.3473370 0.3582254 0.4474373 0.4678627 0.6534968 0.6774171 0.7180226 0.7324661 0.8258217 0.8433077 0.8821984 0.8920636 1.0091604 1.0445361 1.0478705 1.0862386 1.1851441 1.2297250 1.2448179 1.2858855 1.4098365 1.4308694 1.4384419 1.4866638 1.5153073 1.5693032 1.6050231 1.6439314 1.6467199 1.6684286 1.7202956 1.8429036 1.8850732 1.9075243 1.9114975 1.9862900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1799.681 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1219.139 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 413.042 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.350 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.46154 0.14286 99 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5947895 -3.5946899 -3.5941616 -3.5940623 -3.5864989 -3.5863621 -3.4736871 -3.4736534 -2.2206137 -2.2205892 -2.2200713 -2.2200698 -2.2200171 -2.2200128 -2.2199054 -2.2198853 -2.2189255 -2.2189177 -1.4124877 -1.4123386 -1.4108130 -1.4106216 -1.4090261 -1.4088704 -0.4536404 -0.4409737 0.0032284 0.0044083 0.0972793 0.1096958 0.1217615 0.1310128 0.2034194 0.2211456 0.2258406 0.2315782 0.2438448 0.2454660 0.3521848 0.3652937 0.4477433 0.4678338 0.6267033 0.6584145 0.7249267 0.7342233 0.8428318 0.8693682 0.8755986 0.8863543 1.0228693 1.0341039 1.0596142 1.0719469 1.2035361 1.2361838 1.2543870 1.2869859 1.3914473 1.3967702 1.4429059 1.4435835 1.4810131 1.5435130 1.6499136 1.6768739 1.6930445 1.7139152 1.7392139 1.8158576 1.8513654 1.8737775 1.9138388 1.9828300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1305.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 393.039 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.255 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.46154 0.21429 100 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5947897 -3.5946893 -3.5941606 -3.5940613 -3.5864980 -3.5863625 -3.4736870 -3.4736535 -2.2206041 -2.2205848 -2.2200742 -2.2200534 -2.2200039 -2.2199785 -2.2198841 -2.2198673 -2.2189086 -2.2189038 -1.4124914 -1.4123421 -1.4108125 -1.4106212 -1.4090211 -1.4088681 -0.4533130 -0.4410400 -0.0002930 0.0010662 0.1020001 0.1123308 0.1217390 0.1310455 0.2034124 0.2211429 0.2257448 0.2316307 0.2424293 0.2441393 0.3604063 0.3756527 0.4481945 0.4677813 0.5980933 0.6326625 0.7268193 0.7394740 0.8680090 0.8680932 0.8784637 0.8995295 1.0201084 1.0435381 1.0565513 1.0816576 1.2162775 1.2328702 1.2677564 1.2996733 1.3473107 1.3891297 1.3969719 1.4451302 1.4484533 1.5232619 1.7003468 1.7032552 1.7489779 1.7555631 1.7608227 1.7707570 1.8119318 1.8844263 1.9177614 1.9777738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1529.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 373.600 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.410 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.46154 0.28571 101 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5947897 -3.5946891 -3.5941609 -3.5940613 -3.5864981 -3.5863629 -3.4736869 -3.4736535 -2.2206041 -2.2205715 -2.2200759 -2.2200526 -2.2200091 -2.2199804 -2.2198968 -2.2198633 -2.2189122 -2.2188999 -1.4124961 -1.4123462 -1.4108121 -1.4106214 -1.4090157 -1.4088658 -0.4529404 -0.4411226 -0.0038506 -0.0024437 0.1069529 0.1149739 0.1217092 0.1310722 0.2033960 0.2211339 0.2256237 0.2316976 0.2410833 0.2425938 0.3714936 0.3877319 0.4487051 0.4677108 0.5711322 0.6056054 0.7286258 0.7432563 0.8615110 0.8702914 0.8946547 0.9279602 1.0111649 1.0451115 1.0693028 1.1084131 1.2091639 1.2234594 1.2799911 1.3033934 1.3214499 1.3509681 1.3984579 1.4174331 1.4549888 1.5072041 1.6826727 1.7263563 1.7477374 1.7592994 1.8069061 1.8121133 1.8334322 1.9067826 1.9232387 1.9632800 1.9724866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1668.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 489.416 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.46154 0.35714 102 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5947895 -3.5946890 -3.5941614 -3.5940615 -3.5864987 -3.5863623 -3.4736868 -3.4736536 -2.2205867 -2.2205738 -2.2200791 -2.2200717 -2.2199937 -2.2199834 -2.2198820 -2.2198795 -2.2189051 -2.2188985 -1.4125001 -1.4123499 -1.4108124 -1.4106211 -1.4090108 -1.4088636 -0.4525952 -0.4412056 -0.0067542 -0.0055023 0.1113047 0.1170493 0.1216832 0.1310960 0.2033799 0.2211222 0.2255064 0.2317793 0.2400446 0.2411430 0.3842824 0.3992250 0.4491739 0.4676365 0.5485475 0.5808241 0.7305816 0.7455195 0.8568164 0.8632042 0.9159398 0.9490969 1.0116899 1.0411267 1.0987077 1.1377669 1.1906122 1.2070548 1.2621002 1.2894729 1.3070708 1.3370785 1.4090711 1.4230654 1.4656672 1.4938888 1.6328640 1.6719161 1.7711726 1.8142049 1.8589578 1.8623304 1.8740176 1.9184745 1.9309070 1.9378820 1.9703620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1455.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 599.168 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.46154 0.42857 103 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5947882 -3.5946884 -3.5941612 -3.5940616 -3.5864987 -3.5863615 -3.4736868 -3.4736536 -2.2205829 -2.2205730 -2.2200714 -2.2200666 -2.2199743 -2.2199534 -2.2198865 -2.2198737 -2.2189055 -2.2188991 -1.4125026 -1.4123524 -1.4108123 -1.4106211 -1.4090069 -1.4088618 -0.4523507 -0.4412687 -0.0085834 -0.0076065 0.1144012 0.1182022 0.1216667 0.1311138 0.2033722 0.2211225 0.2254230 0.2318529 0.2394671 0.2400455 0.3965657 0.4065896 0.4495099 0.4675817 0.5335198 0.5620503 0.7321253 0.7466777 0.8544509 0.8580720 0.9272131 0.9596975 1.0221947 1.0428903 1.1300366 1.1641560 1.1742589 1.1878479 1.2287876 1.2669491 1.2968836 1.3347967 1.4258439 1.4490962 1.4814901 1.4835219 1.5909895 1.6209986 1.8001583 1.8615863 1.8789929 1.8980965 1.8985583 1.9144386 1.9503763 1.9617311 1.9787474 1.9890776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.0 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) 70 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) : 0.4 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2005.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1164.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 308.499 Mflops Seclr4(Backtransform (CPU)) : 0.120 81.322 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 0.00000 0.46154 0.50000 104 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5947884 -3.5946886 -3.5941606 -3.5940610 -3.5864976 -3.5863619 -3.4736867 -3.4736537 -2.2205814 -2.2205739 -2.2200724 -2.2200657 -2.2199679 -2.2199665 -2.2198932 -2.2198553 -2.2189022 -2.2189017 -1.4125035 -1.4123534 -1.4108122 -1.4106211 -1.4090056 -1.4088610 -0.4522623 -0.4412919 -0.0091881 -0.0083723 0.1155959 0.1184875 0.1216594 0.1311233 0.2033723 0.2211269 0.2253998 0.2318798 0.2393983 0.2395246 0.4034685 0.4074595 0.4496340 0.4675587 0.5284366 0.5546010 0.7327170 0.7470245 0.8541296 0.8558296 0.9301971 0.9623928 1.0311462 1.0426335 1.1538744 1.1666422 1.1697548 1.1768563 1.2230068 1.2411949 1.3006779 1.3303649 1.4373965 1.4644337 1.4792562 1.4884062 1.5851108 1.5851209 1.8212786 1.8562527 1.8876358 1.8978825 1.9119616 1.9504044 1.9553752 1.9728211 1.9909858 1.9914916 1.9942600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 2.500 50.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 917.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 275.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 482.188 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 4.8 K= 0.00000 0.50000 0.00000 105 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5944765 -3.5944765 -3.5943764 -3.5943764 -3.5864300 -3.5864300 -3.4736699 -3.4736699 -2.2206054 -2.2206054 -2.2200761 -2.2200761 -2.2200164 -2.2200164 -2.2198773 -2.2198773 -2.2189010 -2.2189010 -1.4124279 -1.4124279 -1.4107158 -1.4107158 -1.4089467 -1.4089467 -0.4468724 -0.4468724 0.0058565 0.0058565 0.1010531 0.1010531 0.1262471 0.1262471 0.2122421 0.2122421 0.2278019 0.2278019 0.2455740 0.2455740 0.3495964 0.3495964 0.4579304 0.4579304 0.6783412 0.6783412 0.7219972 0.7219972 0.8222920 0.8222920 0.8891701 0.8891701 1.0196096 1.0196096 1.0720685 1.0720685 1.1997783 1.1997783 1.2864563 1.2864563 1.4120430 1.4120430 1.4787112 1.4787112 1.5553078 1.5553078 1.6008223 1.6008223 1.6313065 1.6313065 1.7775744 1.7775744 1.9252556 1.9252556 1.9709957 1.9709957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.6 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1471.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 520.622 Mflops Seclr4(Backtransform (CPU)) : 0.040 243.773 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.50000 0.07143 106 MATRIX SIZE 726 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5944766 -3.5944766 -3.5943764 -3.5943764 -3.5864305 -3.5864305 -3.4736700 -3.4736700 -2.2206080 -2.2206080 -2.2200776 -2.2200776 -2.2200178 -2.2200178 -2.2199056 -2.2199056 -2.2189247 -2.2189247 -1.4124289 -1.4124289 -1.4107159 -1.4107159 -1.4089462 -1.4089462 -0.4468378 -0.4468378 0.0049248 0.0049248 0.1020440 0.1020440 0.1262454 0.1262454 0.2122389 0.2122389 0.2278046 0.2278046 0.2451755 0.2451755 0.3516851 0.3516851 0.4579844 0.4579844 0.6671027 0.6671027 0.7253481 0.7253481 0.8312730 0.8312730 0.8866244 0.8866244 1.0249047 1.0249047 1.0658436 1.0658436 1.2079057 1.2079057 1.2858955 1.2858955 1.4105289 1.4105289 1.4580592 1.4580592 1.5355209 1.5355209 1.6234200 1.6234200 1.6547947 1.6547947 1.7811779 1.7811779 1.8966000 1.8966000 1.9714738 1.9714738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1393.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 528.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 482.188 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.50000 0.14286 107 MATRIX SIZE 722 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5944764 -3.5944764 -3.5943755 -3.5943755 -3.5864304 -3.5864304 -3.4736699 -3.4736699 -2.2205931 -2.2205931 -2.2200717 -2.2200717 -2.2200144 -2.2200144 -2.2199013 -2.2199013 -2.2189193 -2.2189193 -1.4124315 -1.4124315 -1.4107153 -1.4107153 -1.4089437 -1.4089437 -0.4467404 -0.4467404 0.0024135 0.0024135 0.1047238 0.1047238 0.1262444 0.1262444 0.2122361 0.2122361 0.2278219 0.2278219 0.2440990 0.2440990 0.3577560 0.3577560 0.4581426 0.4581426 0.6428323 0.6428323 0.7300750 0.7300750 0.8538637 0.8538637 0.8802064 0.8802064 1.0395609 1.0395609 1.0517893 1.0517893 1.2252370 1.2252370 1.2858041 1.2858041 1.4069177 1.4069177 1.4167175 1.4167175 1.5035671 1.5035671 1.6705459 1.6705459 1.6972887 1.6972887 1.7898174 1.7898174 1.8461752 1.8461752 1.9728976 1.9728976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1480.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 347.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.906 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.50000 0.21429 108 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5944766 -3.5944766 -3.5943748 -3.5943748 -3.5864302 -3.5864302 -3.4736699 -3.4736699 -2.2205943 -2.2205943 -2.2200632 -2.2200632 -2.2200068 -2.2200068 -2.2198765 -2.2198765 -2.2189099 -2.2189099 -1.4124356 -1.4124356 -1.4107149 -1.4107149 -1.4089400 -1.4089400 -0.4465999 -0.4465999 -0.0009918 -0.0009918 0.1083591 0.1083591 0.1262481 0.1262481 0.2122324 0.2122324 0.2278486 0.2278486 0.2426127 0.2426127 0.3672175 0.3672175 0.4583747 0.4583747 0.6148494 0.6148494 0.7336432 0.7336432 0.8722716 0.8722716 0.8824260 0.8824260 1.0371219 1.0371219 1.0611685 1.0611685 1.2343319 1.2343319 1.2940896 1.2940896 1.3712501 1.3712501 1.4044790 1.4044790 1.4759704 1.4759704 1.7253722 1.7253722 1.7351969 1.7351969 1.7767019 1.7767019 1.8285337 1.8285337 1.9751236 1.9751236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.4 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1636.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 557.581 Mflops Seclr4(Backtransform (CPU)) : 0.020 482.188 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.50000 0.28571 109 MATRIX SIZE 722 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5944769 -3.5944769 -3.5943756 -3.5943756 -3.5864305 -3.5864305 -3.4736699 -3.4736699 -2.2205995 -2.2205995 -2.2200830 -2.2200830 -2.2199970 -2.2199970 -2.2198880 -2.2198880 -2.2189092 -2.2189092 -1.4124397 -1.4124397 -1.4107154 -1.4107154 -1.4089362 -1.4089362 -0.4464434 -0.4464434 -0.0045146 -0.0045146 0.1121299 0.1121299 0.1262434 0.1262434 0.2122134 0.2122134 0.2278838 0.2278838 0.2410552 0.2410552 0.3790673 0.3790673 0.4586238 0.4586238 0.5873154 0.5873154 0.7364167 0.7364167 0.8647162 0.8647162 0.9104950 0.9104950 1.0271626 1.0271626 1.0876598 1.0876598 1.2241060 1.2241060 1.3136990 1.3136990 1.3261642 1.3261642 1.4093321 1.4093321 1.4555560 1.4555560 1.7066447 1.7066447 1.7827673 1.7827673 1.7915404 1.7915404 1.8557319 1.8557319 1.9779047 1.9779047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1348.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 422.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.871 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.50000 0.35714 110 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5944762 -3.5944762 -3.5943748 -3.5943748 -3.5864302 -3.5864302 -3.4736699 -3.4736699 -2.2205793 -2.2205793 -2.2200714 -2.2200714 -2.2199858 -2.2199858 -2.2198799 -2.2198799 -2.2189010 -2.2189010 -1.4124433 -1.4124433 -1.4107149 -1.4107149 -1.4089324 -1.4089324 -0.4463018 -0.4463018 -0.0074961 -0.0074961 0.1153300 0.1153300 0.1262459 0.1262459 0.2122058 0.2122058 0.2279299 0.2279299 0.2397190 0.2397190 0.3916391 0.3916391 0.4588560 0.4588560 0.5630939 0.5630939 0.7385656 0.7385656 0.8587084 0.8587084 0.9318180 0.9318180 1.0262087 1.0262087 1.1173950 1.1173950 1.2033299 1.2033299 1.2832846 1.2832846 1.3308991 1.3308991 1.4270723 1.4270723 1.4424835 1.4424835 1.6526733 1.6526733 1.8263511 1.8263511 1.8395075 1.8395075 1.8925513 1.8925513 1.9779409 1.9779409 1.9810910 1.9810910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1019.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 349.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.682 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.8, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.50000 0.42857 111 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5944761 -3.5944761 -3.5943748 -3.5943748 -3.5864302 -3.5864302 -3.4736699 -3.4736699 -2.2205777 -2.2205777 -2.2200723 -2.2200723 -2.2199742 -2.2199742 -2.2198859 -2.2198859 -2.2189026 -2.2189026 -1.4124461 -1.4124461 -1.4107149 -1.4107149 -1.4089297 -1.4089297 -0.4462039 -0.4462039 -0.0094674 -0.0094674 0.1174467 0.1174467 0.1262427 0.1262427 0.2121985 0.2121985 0.2279643 0.2279643 0.2388165 0.2388165 0.4020626 0.4020626 0.4590156 0.4590156 0.5455434 0.5455434 0.7399729 0.7399729 0.8548895 0.8548895 0.9425145 0.9425145 1.0338745 1.0338745 1.1477617 1.1477617 1.1826342 1.1826342 1.2450951 1.2450951 1.3396652 1.3396652 1.4322193 1.4322193 1.4580833 1.4580833 1.6045038 1.6045038 1.8602905 1.8602905 1.8891841 1.8891841 1.9227016 1.9227016 1.9432886 1.9432886 1.9848593 1.9848593 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) : 0.2 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1330.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 562.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 468.164 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.50000 0.50000 112 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5944750 -3.5944750 -3.5943740 -3.5943740 -3.5864284 -3.5864284 -3.4736698 -3.4736698 -2.2205732 -2.2205732 -2.2200567 -2.2200567 -2.2199236 -2.2199236 -2.2198513 -2.2198513 -2.2188814 -2.2188814 -1.4124466 -1.4124466 -1.4107147 -1.4107147 -1.4089280 -1.4089280 -0.4461680 -0.4461680 -0.0101533 -0.0101533 0.1181888 0.1181888 0.1262472 0.1262472 0.2122087 0.2122087 0.2279893 0.2279893 0.2385091 0.2385091 0.4063146 0.4063146 0.4590793 0.4590793 0.5389031 0.5389031 0.7404695 0.7404695 0.8535861 0.8535861 0.9452055 0.9452055 1.0392898 1.0392898 1.1659983 1.1659983 1.1734274 1.1734274 1.2242737 1.2242737 1.3421502 1.3421502 1.4297857 1.4297857 1.4756622 1.4756622 1.5808368 1.5808368 1.8856522 1.8856522 1.9096396 1.9096396 1.9127026 1.9127026 1.9437846 1.9437846 1.9887095 1.9887095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2436.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1260.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 386.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.273 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.03846 0.03846 0.00000 113 MATRIX SIZE 715 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5970171 -3.5969243 -3.5918862 -3.5917958 -3.5870000 -3.5858848 -3.4738305 -3.4735535 -2.2207020 -2.2206176 -2.2199989 -2.2199711 -2.2199346 -2.2199315 -2.2198528 -2.2198382 -2.2189041 -2.2188899 -1.4116515 -1.4116384 -1.4104834 -1.4100539 -1.4099971 -1.4087516 -0.5256566 -0.4349708 -0.0126191 0.0540646 0.0952996 0.0983751 0.1399347 0.1721661 0.1755987 0.2460517 0.2481369 0.2859901 0.3060285 0.3091653 0.3359957 0.4288805 0.4628966 0.5088416 0.5313382 0.6372475 0.6680209 0.7368063 0.7885086 0.7950174 0.8255178 0.9877774 1.0619727 1.0930870 1.1064113 1.1294811 1.1302480 1.1579962 1.2147691 1.2425354 1.3059859 1.3839677 1.4128446 1.4571959 1.4606399 1.4904699 1.5165247 1.5583678 1.6217761 1.6518176 1.6559975 1.7114359 1.7484145 1.8845910 1.9024487 1.9081927 1.9396528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2416.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1726.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 575.345 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.03846 0.03846 0.07143 114 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970163 -3.5969238 -3.5918867 -3.5917953 -3.5870003 -3.5858846 -3.4738304 -3.4735537 -2.2207000 -2.2206089 -2.2200007 -2.2199782 -2.2199320 -2.2199295 -2.2198409 -2.2198359 -2.2189335 -2.2188798 -1.4116512 -1.4116386 -1.4104813 -1.4100538 -1.4099964 -1.4087550 -0.5253892 -0.4354117 -0.0115988 0.0534589 0.0952794 0.0983225 0.1399332 0.1722848 0.1756830 0.2461039 0.2489790 0.2859895 0.3060989 0.3092601 0.3360407 0.4150894 0.4756211 0.5078227 0.5324921 0.6375826 0.6683378 0.7350945 0.7918129 0.7960553 0.8232919 0.9916360 1.0670069 1.0803372 1.1025287 1.1154340 1.1379146 1.1674172 1.2173193 1.2424796 1.3078048 1.3830015 1.4136848 1.4581940 1.4611136 1.4796931 1.5174080 1.5639576 1.6131790 1.6560405 1.6617927 1.7311191 1.7480918 1.8551449 1.8913236 1.9182759 1.9287498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 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) 70 Time for los (hamilt) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1057.134 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 254.912 Mflops Seclr4(Backtransform (CPU)) : 0.020 473.926 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 2.3 K= 0.03846 0.03846 0.14286 115 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970161 -3.5969232 -3.5918865 -3.5917954 -3.5870017 -3.5858844 -3.4738299 -3.4735542 -2.2207007 -2.2206026 -2.2199926 -2.2199752 -2.2199284 -2.2199250 -2.2198373 -2.2198336 -2.2189320 -2.2188842 -1.4116511 -1.4116387 -1.4104757 -1.4100538 -1.4099943 -1.4087638 -0.5246273 -0.4366585 -0.0086186 0.0516238 0.0952200 0.0981748 0.1399343 0.1726027 0.1759331 0.2462401 0.2515020 0.2859882 0.3062776 0.3095406 0.3361621 0.3925281 0.4923129 0.5050239 0.5387549 0.6385228 0.6692536 0.7304795 0.7943498 0.8013721 0.8225951 1.0025290 1.0507066 1.0793263 1.0896285 1.1013412 1.1450022 1.1804892 1.2247144 1.2404764 1.3158602 1.3759092 1.4093803 1.4521864 1.4680981 1.4690631 1.5197147 1.5773250 1.5926215 1.6747297 1.6775351 1.7446036 1.7758960 1.8111327 1.8749627 1.8766417 1.9291751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1535.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 722.749 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.03846 0.03846 0.21429 116 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970164 -3.5969235 -3.5918865 -3.5917954 -3.5870020 -3.5858848 -3.4738292 -3.4735549 -2.2207018 -2.2206056 -2.2199928 -2.2199762 -2.2199477 -2.2199462 -2.2198471 -2.2198463 -2.2189377 -2.2189041 -1.4116510 -1.4116390 -1.4104678 -1.4100541 -1.4099916 -1.4087769 -0.5234914 -0.4384910 -0.0039094 0.0485600 0.0951307 0.0979573 0.1399337 0.1730606 0.1762862 0.2464312 0.2557606 0.2859856 0.3065367 0.3099170 0.3363389 0.3700480 0.4996214 0.5011057 0.5549184 0.6398794 0.6706855 0.7241128 0.7833617 0.8163767 0.8322535 1.0177562 1.0210680 1.0614979 1.0694972 1.1215671 1.1500678 1.1914475 1.2233108 1.2460980 1.3297504 1.3575068 1.3977233 1.4223848 1.4878189 1.4884093 1.5211444 1.5680843 1.5965876 1.6948220 1.7073055 1.7417901 1.7677093 1.8251115 1.8324764 1.8563680 1.9098510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1799.681 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1453.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 462.303 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.03846 0.03846 0.28571 117 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970169 -3.5969238 -3.5918861 -3.5917949 -3.5870022 -3.5858850 -3.4738285 -3.4735556 -2.2206852 -2.2206011 -2.2199975 -2.2199778 -2.2199699 -2.2199600 -2.2198590 -2.2198560 -2.2189476 -2.2189377 -1.4116510 -1.4116392 -1.4104594 -1.4100543 -1.4099879 -1.4087916 -0.5221772 -0.4405719 0.0021650 0.0443023 0.0950361 0.0977176 0.1399333 0.1735682 0.1766754 0.2466467 0.2617551 0.2859892 0.3068298 0.3102393 0.3365408 0.3492962 0.4969170 0.4997762 0.5772973 0.6412802 0.6725185 0.7172268 0.7680586 0.8358247 0.8490782 0.9923796 1.0183959 1.0496395 1.0502972 1.1449757 1.1643920 1.2005178 1.2120999 1.2587814 1.3292138 1.3410304 1.3854117 1.3976594 1.5104410 1.5145744 1.5168884 1.5601643 1.6152344 1.6914949 1.7286987 1.7489072 1.7610955 1.7770935 1.8324917 1.8806443 1.8900452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 729 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 729 128 allocate hpanel 0.7 MB dimensions 729 128 allocate spanelus 0.7 MB dimensions 729 128 allocate slen 0.7 MB dimensions 729 128 allocate x2 0.7 MB dimensions 729 128 allocate legendre 9.3 MB dimensions 729 13 128 allocate al,bl (row) 0.2 MB dimensions 729 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 729 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1844.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1019.528 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 236.954 Mflops Seclr4(Backtransform (CPU)) : 0.030 332.151 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.4, HORB = 0.0, DIAG = 2.7 K= 0.03846 0.03846 0.35714 118 MATRIX SIZE 729 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970172 -3.5969256 -3.5918864 -3.5917949 -3.5870022 -3.5858858 -3.4738278 -3.4735563 -2.2207061 -2.2206116 -2.2200025 -2.2199769 -2.2199648 -2.2199594 -2.2198846 -2.2198549 -2.2189588 -2.2189471 -1.4116506 -1.4116398 -1.4104515 -1.4100544 -1.4099847 -1.4088049 -0.5209396 -0.4424950 0.0091266 0.0389677 0.0949549 0.0974979 0.1399326 0.1740272 0.1770199 0.2468299 0.2693812 0.2859831 0.3070941 0.3100995 0.3312868 0.3367290 0.4932633 0.4978161 0.5997793 0.6420580 0.6745418 0.7109459 0.7530053 0.8584182 0.8694899 0.9665251 0.9910219 1.0285599 1.0683281 1.1553084 1.1946093 1.2026376 1.2083168 1.2700400 1.2973129 1.3369935 1.3785063 1.3804765 1.5017032 1.5315811 1.5524959 1.5704646 1.6311944 1.6723954 1.7014367 1.7283401 1.7849808 1.7963311 1.8217256 1.8481120 1.9440950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 733 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 733 128 allocate hpanel 0.7 MB dimensions 733 128 allocate spanelus 0.7 MB dimensions 733 128 allocate slen 0.7 MB dimensions 733 128 allocate x2 0.7 MB dimensions 733 128 allocate legendre 9.3 MB dimensions 733 13 128 allocate al,bl (row) 0.2 MB dimensions 733 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 733 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1875.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1458.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 486.213 Mflops Seclr4(Backtransform (CPU)) : 0.030 335.806 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.03846 0.03846 0.42857 119 MATRIX SIZE 733 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970182 -3.5969256 -3.5918863 -3.5917949 -3.5870016 -3.5858885 -3.4738273 -3.4735568 -2.2207069 -2.2206108 -2.2200090 -2.2199936 -2.2199579 -2.2199488 -2.2199030 -2.2198833 -2.2189843 -2.2189330 -1.4116505 -1.4116399 -1.4104461 -1.4100545 -1.4099824 -1.4088144 -0.5200500 -0.4438560 0.0163106 0.0329111 0.0948941 0.0973529 0.1399299 0.1743406 0.1772561 0.2469423 0.2779833 0.2859826 0.3072797 0.3076335 0.3187805 0.3368622 0.4908027 0.4960213 0.6181747 0.6411832 0.6763038 0.7063720 0.7414195 0.8815548 0.8907399 0.9442756 0.9630968 1.0119524 1.0861469 1.1640588 1.1864218 1.2152830 1.2356754 1.2698069 1.2774328 1.3171468 1.3702610 1.3744475 1.4981078 1.5497372 1.5800564 1.5923287 1.6356988 1.6579912 1.6813026 1.6893247 1.7788822 1.8178859 1.8444487 1.8532658 1.9635097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 732 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 732 128 allocate hpanel 0.7 MB dimensions 732 128 allocate spanelus 0.7 MB dimensions 732 128 allocate slen 0.7 MB dimensions 732 128 allocate x2 0.7 MB dimensions 732 128 allocate legendre 9.3 MB dimensions 732 13 128 allocate al,bl (row) 0.2 MB dimensions 732 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 732 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2179.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1452.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 421.745 Mflops Seclr4(Backtransform (CPU)) : 0.020 509.033 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.03846 0.03846 0.50000 120 MATRIX SIZE 732 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5970193 -3.5969246 -3.5918864 -3.5917951 -3.5870012 -3.5858883 -3.4738272 -3.4735570 -2.2207294 -2.2206113 -2.2199997 -2.2199978 -2.2199248 -2.2199223 -2.2199204 -2.2199074 -2.2189863 -2.2189174 -1.4116505 -1.4116399 -1.4104442 -1.4100547 -1.4099816 -1.4088177 -0.5197254 -0.4443484 0.0210838 0.0285397 0.0948678 0.0973097 0.1399312 0.1744546 0.1773412 0.2469913 0.2833608 0.2859767 0.3032213 0.3073465 0.3156837 0.3369119 0.4899426 0.4953314 0.6268399 0.6392340 0.6770503 0.7046490 0.7368793 0.8947755 0.9042221 0.9310783 0.9481799 1.0054897 1.0936209 1.1713849 1.1779257 1.2192672 1.2574336 1.2603162 1.2778678 1.3000862 1.3668340 1.3723294 1.4985009 1.5636266 1.5757300 1.6306517 1.6346116 1.6406503 1.6554272 1.6868157 1.7757670 1.8041971 1.8738799 1.8751769 1.9456045 1.9821017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1595.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 504.552 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.03846 0.07692 0.00000 121 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970068 -3.5968229 -3.5919885 -3.5918082 -3.5869874 -3.5858963 -3.4738265 -3.4735556 -2.2207158 -2.2206277 -2.2200036 -2.2199818 -2.2199346 -2.2199290 -2.2198534 -2.2198381 -2.2189063 -2.2188942 -1.4117011 -1.4116199 -1.4105792 -1.4100656 -1.4099421 -1.4087389 -0.5236000 -0.4343811 -0.0100855 0.0552672 0.0919678 0.0989576 0.1415377 0.1657284 0.1741740 0.2461578 0.2485410 0.2844745 0.2990705 0.3026558 0.3417212 0.4294621 0.4496971 0.5037241 0.5432038 0.6450784 0.6798951 0.7506629 0.7723640 0.7963386 0.8276053 1.0028277 1.0677361 1.0737922 1.0950920 1.1083019 1.1285524 1.1516636 1.2247198 1.2453418 1.3247030 1.3672693 1.4212507 1.4356234 1.4772376 1.5063526 1.5382101 1.5431344 1.6448097 1.6479670 1.6854099 1.7241524 1.7695947 1.8707265 1.8711863 1.8964835 1.9323950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 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) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1548.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 481.159 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.101 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.03846 0.07692 0.07143 122 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970071 -3.5968231 -3.5919890 -3.5918080 -3.5869880 -3.5858963 -3.4738264 -3.4735558 -2.2207233 -2.2206322 -2.2200056 -2.2199927 -2.2199434 -2.2199304 -2.2198571 -2.2198404 -2.2189417 -2.2188931 -1.4117012 -1.4116201 -1.4105777 -1.4100656 -1.4099411 -1.4087422 -0.5233354 -0.4348119 -0.0091132 0.0546285 0.0919895 0.0989019 0.1415359 0.1658567 0.1742528 0.2461665 0.2494258 0.2844713 0.2991232 0.3027354 0.3417878 0.4141884 0.4630842 0.5029713 0.5446815 0.6454221 0.6804834 0.7488039 0.7747065 0.7976476 0.8265369 1.0063373 1.0578672 1.0785715 1.0832200 1.1146034 1.1233339 1.1616935 1.2285593 1.2442181 1.3204267 1.3656572 1.4200115 1.4440672 1.4740581 1.4990953 1.5390010 1.5518301 1.6356877 1.6474350 1.6882649 1.7446383 1.7703620 1.8241322 1.8848708 1.9100060 1.9226566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1061.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 300.360 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03846 0.07692 0.14286 123 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970072 -3.5968231 -3.5919887 -3.5918075 -3.5869890 -3.5858964 -3.4738259 -3.4735562 -2.2207145 -2.2206244 -2.2200038 -2.2199818 -2.2199472 -2.2199329 -2.2198536 -2.2198332 -2.2189374 -2.2188998 -1.4117012 -1.4116202 -1.4105738 -1.4100656 -1.4099376 -1.4087505 -0.5225815 -0.4360292 -0.0062703 0.0527250 0.0920502 0.0987461 0.1415360 0.1662159 0.1744780 0.2462485 0.2520163 0.2844717 0.2992721 0.3029677 0.3419790 0.3921517 0.4775700 0.5013482 0.5508881 0.6464029 0.6821290 0.7439951 0.7780906 0.8011511 0.8276890 1.0153387 1.0320018 1.0703770 1.0928091 1.0979466 1.1322711 1.1777780 1.2378967 1.2404896 1.3157214 1.3574437 1.4169856 1.4592275 1.4719384 1.4830547 1.5410867 1.5730155 1.6133677 1.6563041 1.7001402 1.7619105 1.7778464 1.7955294 1.8516059 1.9022023 1.9382863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1784.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1012.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 232.437 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.901 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.0, HORB = 0.0, DIAG = 2.6 K= 0.03846 0.07692 0.21429 124 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970071 -3.5968232 -3.5919884 -3.5918075 -3.5869890 -3.5858967 -3.4738253 -3.4735569 -2.2207028 -2.2206199 -2.2200011 -2.2199772 -2.2199543 -2.2199447 -2.2198609 -2.2198467 -2.2189362 -2.2189158 -1.4117014 -1.4116203 -1.4105681 -1.4100659 -1.4099326 -1.4087628 -0.5214576 -0.4378189 -0.0017737 0.0495837 0.0921399 0.0985216 0.1415348 0.1667256 0.1748000 0.2464041 0.2563053 0.2844701 0.2994707 0.3032827 0.3422601 0.3706926 0.4830416 0.5000491 0.5646596 0.6478333 0.6845720 0.7374518 0.7727676 0.8115006 0.8369909 1.0007635 1.0267914 1.0550945 1.0764671 1.1150120 1.1420181 1.1919576 1.2263623 1.2559807 1.3194712 1.3420811 1.4076135 1.4417273 1.4810194 1.4981468 1.5427590 1.5845970 1.6012885 1.6782619 1.7118425 1.7416864 1.7572327 1.8109764 1.8494259 1.8818927 1.9357251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1587.826 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 952.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 268.838 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.773 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.4 K= 0.03846 0.07692 0.28571 125 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970071 -3.5968235 -3.5919886 -3.5918073 -3.5869893 -3.5858966 -3.4738245 -3.4735576 -2.2206930 -2.2206145 -2.2200161 -2.2199915 -2.2199662 -2.2199530 -2.2198773 -2.2198556 -2.2189393 -2.2189356 -1.4117018 -1.4116206 -1.4105622 -1.4100661 -1.4099266 -1.4087766 -0.5201575 -0.4398524 0.0040358 0.0452716 0.0922423 0.0982738 0.1415262 0.1672852 0.1751468 0.2465949 0.2622415 0.2844695 0.2996707 0.3035252 0.3425756 0.3510357 0.4817876 0.4985129 0.5844695 0.6493376 0.6875573 0.7302561 0.7596444 0.8297992 0.8527603 0.9727841 1.0136736 1.0506329 1.0669367 1.1250878 1.1665388 1.2033431 1.2093106 1.2741803 1.3194294 1.3303979 1.3915577 1.4174945 1.4975516 1.5239578 1.5366010 1.5719966 1.6259438 1.6811371 1.7051698 1.7444547 1.7559637 1.7856419 1.8557838 1.9057332 1.9137529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 734 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 734 128 allocate hpanel 0.7 MB dimensions 734 128 allocate spanelus 0.7 MB dimensions 734 128 allocate slen 0.7 MB dimensions 734 128 allocate x2 0.7 MB dimensions 734 128 allocate legendre 9.3 MB dimensions 734 13 128 allocate al,bl (row) 0.2 MB dimensions 734 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 734 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.6 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1647.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1318.156 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 425.212 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.722 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.03846 0.07692 0.35714 126 MATRIX SIZE 734 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970078 -3.5968242 -3.5919888 -3.5918075 -3.5869895 -3.5858977 -3.4738239 -3.4735583 -2.2207104 -2.2206257 -2.2200171 -2.2199997 -2.2199748 -2.2199683 -2.2198991 -2.2198726 -2.2189629 -2.2189504 -1.4117023 -1.4116208 -1.4105571 -1.4100664 -1.4099213 -1.4087896 -0.5189332 -0.4417329 0.0107083 0.0399395 0.0923289 0.0980538 0.1415221 0.1677833 0.1754541 0.2467594 0.2696206 0.2844598 0.2997662 0.3034049 0.3340511 0.3429204 0.4787730 0.4963969 0.6058280 0.6502269 0.6908139 0.7234480 0.7448209 0.8525696 0.8717085 0.9480423 0.9854077 1.0373050 1.0787183 1.1332073 1.1887308 1.2013334 1.2147042 1.2901412 1.2983068 1.3285287 1.3772604 1.4017943 1.5060325 1.5274781 1.5505593 1.5798524 1.6353839 1.6619542 1.7034100 1.7224780 1.7841478 1.7999113 1.8416148 1.8814655 1.9496093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 734 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 734 128 allocate hpanel 0.7 MB dimensions 734 128 allocate spanelus 0.7 MB dimensions 734 128 allocate slen 0.7 MB dimensions 734 128 allocate x2 0.7 MB dimensions 734 128 allocate legendre 9.3 MB dimensions 734 13 128 allocate al,bl (row) 0.2 MB dimensions 734 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 734 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1647.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 941.540 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 351.508 Mflops Seclr4(Backtransform (CPU)) : 0.020 505.084 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.03846 0.07692 0.42857 127 MATRIX SIZE 734 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970084 -3.5968235 -3.5919885 -3.5918075 -3.5869890 -3.5858995 -3.4738234 -3.4735588 -2.2207151 -2.2206244 -2.2200141 -2.2200048 -2.2199504 -2.2199312 -2.2199124 -2.2198924 -2.2189842 -2.2189381 -1.4117024 -1.4116208 -1.4105535 -1.4100665 -1.4099172 -1.4087984 -0.5180531 -0.4430642 0.0175971 0.0339791 0.0923905 0.0979118 0.1415214 0.1681244 0.1756666 0.2468626 0.2776014 0.2844581 0.2993931 0.3024119 0.3216865 0.3431314 0.4763596 0.4946286 0.6243049 0.6494053 0.6937959 0.7182073 0.7324636 0.8769007 0.8908895 0.9269721 0.9577789 1.0229710 1.0921713 1.1430990 1.1736042 1.2220574 1.2363169 1.2781765 1.2988835 1.3145833 1.3691222 1.3942114 1.5057610 1.5302087 1.5708015 1.5897590 1.6329856 1.6505147 1.6887233 1.7124029 1.7991752 1.8337601 1.8465887 1.8635649 1.9447949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 732 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 732 128 allocate hpanel 0.7 MB dimensions 732 128 allocate spanelus 0.7 MB dimensions 732 128 allocate slen 0.7 MB dimensions 732 128 allocate x2 0.7 MB dimensions 732 128 allocate legendre 9.3 MB dimensions 732 13 128 allocate al,bl (row) 0.2 MB dimensions 732 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 732 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4358.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1508.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 522.964 Mflops Seclr4(Backtransform (CPU)) : 0.330 30.850 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.03846 0.07692 0.50000 128 MATRIX SIZE 732 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970086 -3.5968237 -3.5919886 -3.5918074 -3.5869884 -3.5858995 -3.4738233 -3.4735589 -2.2207306 -2.2206254 -2.2200032 -2.2199988 -2.2199246 -2.2199221 -2.2199139 -2.2199077 -2.2189872 -2.2189200 -1.4117025 -1.4116208 -1.4105521 -1.4100667 -1.4099156 -1.4088015 -0.5177320 -0.4435459 0.0221099 0.0297959 0.0924133 0.0978588 0.1415240 0.1682500 0.1757431 0.2469068 0.2822402 0.2844552 0.2982154 0.3015792 0.3171467 0.3432089 0.4754661 0.4939549 0.6332648 0.6474572 0.6951760 0.7161176 0.7273266 0.8928975 0.9044160 0.9112335 0.9429189 1.0170611 1.0976125 1.1512006 1.1633141 1.2297520 1.2505232 1.2747745 1.2895853 1.3107570 1.3656546 1.3919179 1.5099329 1.5276662 1.5732011 1.6133310 1.6144794 1.6509066 1.6784865 1.7112810 1.8104678 1.8215532 1.8658770 1.8827792 1.9173254 1.9874108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1733.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1103.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 243.882 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.03846 0.11538 0.00000 129 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969598 -3.5966872 -3.5921262 -3.5918578 -3.5869657 -3.5859155 -3.4738199 -3.4735590 -2.2207354 -2.2206153 -2.2200028 -2.2199919 -2.2199269 -2.2199233 -2.2198466 -2.2198269 -2.2189018 -2.2188978 -1.4117846 -1.4115828 -1.4107147 -1.4100853 -1.4098708 -1.4087207 -0.5202191 -0.4334735 -0.0059381 0.0570171 0.0868829 0.0996615 0.1441969 0.1555539 0.1718940 0.2458897 0.2491568 0.2819691 0.2898276 0.2947489 0.3493713 0.4292690 0.4321314 0.5014685 0.5542598 0.6512847 0.7009420 0.7543460 0.7692176 0.8010843 0.8326607 1.0123367 1.0401110 1.0778296 1.0792201 1.1083280 1.1210703 1.1355186 1.2293035 1.2546490 1.3399512 1.3538846 1.4140307 1.4361587 1.5055826 1.5101659 1.5374655 1.5677031 1.6497475 1.6795332 1.7211312 1.7443307 1.7944422 1.8384467 1.8428775 1.8944128 1.9122699 1.9814497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1548.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1093.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 283.196 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.113 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.03846 0.11538 0.07143 130 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969603 -3.5966873 -3.5921264 -3.5918585 -3.5869660 -3.5859156 -3.4738198 -3.4735592 -2.2207456 -2.2206275 -2.2200084 -2.2200002 -2.2199472 -2.2199269 -2.2198508 -2.2198326 -2.2189216 -2.2188972 -1.4117850 -1.4115829 -1.4107140 -1.4100854 -1.4098693 -1.4087237 -0.5199594 -0.4338870 -0.0050524 0.0563194 0.0869950 0.0996063 0.1441915 0.1557100 0.1719685 0.2457721 0.2501511 0.2819638 0.2898822 0.2947969 0.3494639 0.4104998 0.4485908 0.5010095 0.5554594 0.6516666 0.7022115 0.7560214 0.7673088 0.8027610 0.8318116 1.0150118 1.0338072 1.0598638 1.0900005 1.1089328 1.1205326 1.1469847 1.2343643 1.2511464 1.3295199 1.3494431 1.4197238 1.4452842 1.4977968 1.5108241 1.5489329 1.5680670 1.6397896 1.6723567 1.7193464 1.7638081 1.7901552 1.8013263 1.8659219 1.8903764 1.9207010 1.9998139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1594.405 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1159.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 286.635 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 0.03846 0.11538 0.14286 131 MATRIX SIZE 726 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969605 -3.5966879 -3.5921269 -3.5918583 -3.5869680 -3.5859160 -3.4738194 -3.4735597 -2.2207448 -2.2206315 -2.2200288 -2.2200095 -2.2199623 -2.2199378 -2.2198724 -2.2198372 -2.2189473 -2.2189202 -1.4117856 -1.4115831 -1.4107116 -1.4100855 -1.4098650 -1.4087318 -0.5192192 -0.4350556 -0.0024611 0.0542654 0.0873046 0.0994494 0.1441841 0.1561538 0.1721758 0.2456577 0.2528766 0.2819590 0.2900416 0.2949346 0.3497276 0.3901378 0.4608418 0.5001515 0.5604517 0.6527469 0.7054760 0.7591396 0.7625255 0.8064868 0.8325978 1.0066948 1.0265715 1.0500824 1.0857738 1.1064351 1.1323379 1.1688293 1.2382373 1.2508824 1.3119343 1.3380944 1.4273437 1.4642212 1.4881468 1.5048854 1.5700910 1.5750080 1.6290728 1.6528691 1.7176762 1.7564806 1.7766884 1.8251641 1.8304353 1.9239107 1.9310767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1822.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 956.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 262.995 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.03846 0.11538 0.21429 132 MATRIX SIZE 726 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969605 -3.5966881 -3.5921267 -3.5918583 -3.5869679 -3.5859160 -3.4738187 -3.4735603 -2.2207247 -2.2206301 -2.2200252 -2.2199963 -2.2199620 -2.2199506 -2.2198777 -2.2198469 -2.2189388 -2.2189205 -1.4117864 -1.4115830 -1.4107082 -1.4100858 -1.4098584 -1.4087430 -0.5181157 -0.4367744 0.0016487 0.0509507 0.0877380 0.0992298 0.1441793 0.1567852 0.1724764 0.2456776 0.2571687 0.2819539 0.2902528 0.2951408 0.3501176 0.3706976 0.4652768 0.4993317 0.5716675 0.6543158 0.7096785 0.7528953 0.7617848 0.8126507 0.8403617 0.9796462 1.0236693 1.0498970 1.0746037 1.1083612 1.1505645 1.1895437 1.2252815 1.2659010 1.3043191 1.3247624 1.4256801 1.4636920 1.4827018 1.5141316 1.5726696 1.6038904 1.6086411 1.6599320 1.6892833 1.7554704 1.7573130 1.8088432 1.8755136 1.9127741 1.9528315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 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) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1428.994 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1377.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.480 147.827 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.6, HORB = 0.0, DIAG = 3.9 K= 0.03846 0.11538 0.28571 133 MATRIX SIZE 728 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969610 -3.5966877 -3.5921265 -3.5918582 -3.5869682 -3.5859157 -3.4738180 -3.4735610 -2.2207174 -2.2206266 -2.2200227 -2.2199989 -2.2199595 -2.2199478 -2.2198922 -2.2198611 -2.2189398 -2.2189274 -1.4117874 -1.4115831 -1.4107045 -1.4100860 -1.4098502 -1.4087556 -0.5168393 -0.4387290 0.0069770 0.0465194 0.0881998 0.0989933 0.1441716 0.1574725 0.1728004 0.2457834 0.2628898 0.2819501 0.2904226 0.2953395 0.3503690 0.3531681 0.4639862 0.4978708 0.5888388 0.6559680 0.7140491 0.7421509 0.7573111 0.8258803 0.8540461 0.9540140 1.0036065 1.0540905 1.0706213 1.1099752 1.1761756 1.2013064 1.2092305 1.2853679 1.3016951 1.3204235 1.4081012 1.4452513 1.4884738 1.5355825 1.5634239 1.5906036 1.6316350 1.6616383 1.6842263 1.7303169 1.7627300 1.8127548 1.8872925 1.9252569 1.9453802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2161.206 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1440.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 336.811 Mflops Seclr4(Backtransform (CPU)) : 0.020 499.594 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 0.03846 0.11538 0.35714 134 MATRIX SIZE 730 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969607 -3.5966874 -3.5921262 -3.5918581 -3.5869683 -3.5859164 -3.4738174 -3.4735616 -2.2207109 -2.2206209 -2.2200210 -2.2199953 -2.2199535 -2.2199443 -2.2199056 -2.2198854 -2.2189611 -2.2189464 -1.4117880 -1.4115833 -1.4107015 -1.4100862 -1.4098426 -1.4087673 -0.5156376 -0.4405376 0.0131267 0.0411928 0.0886008 0.0987806 0.1441665 0.1580789 0.1730866 0.2459021 0.2696988 0.2819445 0.2903876 0.2954243 0.3376859 0.3510977 0.4607415 0.4958464 0.6087821 0.6569467 0.7180203 0.7299937 0.7501251 0.8449520 0.8697584 0.9339081 0.9776597 1.0435463 1.0796698 1.1161036 1.1809001 1.2064496 1.2195846 1.2920775 1.3051590 1.3271172 1.3841504 1.4297000 1.4965140 1.5325203 1.5602902 1.5917778 1.6284504 1.6534073 1.7013788 1.7284025 1.7797293 1.8261157 1.8684913 1.9151899 1.9515775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 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) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2593.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1389.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 322.167 Mflops Seclr4(Backtransform (CPU)) : 0.020 499.594 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.03846 0.11538 0.42857 135 MATRIX SIZE 730 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969607 -3.5966876 -3.5921261 -3.5918580 -3.5869676 -3.5859186 -3.4738170 -3.4735621 -2.2207107 -2.2206201 -2.2200230 -2.2199988 -2.2199521 -2.2199313 -2.2199166 -2.2198897 -2.2189798 -2.2189321 -1.4117885 -1.4115834 -1.4106996 -1.4100862 -1.4098375 -1.4087756 -0.5147739 -0.4418193 0.0194884 0.0354046 0.0888740 0.0986351 0.1441622 0.1584898 0.1732825 0.2459823 0.2765822 0.2819413 0.2898230 0.2952898 0.3265518 0.3513925 0.4579957 0.4941594 0.6272772 0.6559673 0.7168982 0.7234393 0.7438669 0.8638001 0.8839745 0.9221133 0.9523525 1.0309457 1.0883897 1.1267779 1.1605851 1.2290063 1.2352779 1.2859707 1.3087325 1.3342763 1.3683939 1.4192495 1.4979456 1.5236206 1.5648409 1.5894080 1.6144430 1.6584019 1.7030222 1.7432616 1.8173134 1.8276034 1.8784453 1.8829660 1.9241906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 734 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 734 128 allocate hpanel 0.7 MB dimensions 734 128 allocate spanelus 0.7 MB dimensions 734 128 allocate slen 0.7 MB dimensions 734 128 allocate x2 0.7 MB dimensions 734 128 allocate legendre 9.3 MB dimensions 734 13 128 allocate al,bl (row) 0.2 MB dimensions 734 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 734 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1318.156 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 732.309 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.150 167.385 Mflops Seclr4(Backtransform (CPU)) : 0.040 252.542 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 3.8 K= 0.03846 0.11538 0.50000 136 MATRIX SIZE 734 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969602 -3.5966877 -3.5921271 -3.5918584 -3.5869678 -3.5859183 -3.4738168 -3.4735623 -2.2207281 -2.2206197 -2.2200241 -2.2200176 -2.2199429 -2.2199274 -2.2199212 -2.2199077 -2.2189868 -2.2189301 -1.4117889 -1.4115837 -1.4106990 -1.4100865 -1.4098356 -1.4087785 -0.5144588 -0.4422832 0.0235775 0.0315203 0.0889724 0.0985845 0.1441543 0.1586363 0.1733473 0.2460190 0.2802733 0.2819363 0.2890020 0.2951234 0.3221915 0.3515034 0.4569582 0.4935190 0.6367419 0.6537184 0.7125454 0.7245255 0.7411992 0.8719964 0.8918233 0.9192091 0.9386797 1.0254804 1.0917625 1.1376793 1.1462565 1.2356448 1.2464544 1.2876769 1.2989107 1.3398706 1.3633479 1.4155463 1.5004939 1.5150290 1.5783198 1.5887279 1.5935585 1.6718322 1.6983405 1.7468338 1.8426139 1.8467230 1.8570892 1.8846710 1.8981006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1223.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 780.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.990 163.684 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.682 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.03846 0.15385 0.00000 137 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968764 -3.5965187 -3.5922980 -3.5919458 -3.5869367 -3.5859423 -3.4738110 -3.4735639 -2.2207261 -2.2206134 -2.2200044 -2.2199962 -2.2199567 -2.2199209 -2.2198546 -2.2198270 -2.2189079 -2.2189006 -1.4118906 -1.4115316 -1.4108793 -1.4101132 -1.4097911 -1.4087021 -0.5155862 -0.4323620 -0.0003159 0.0588405 0.0802579 0.1006141 0.1427053 0.1478612 0.1688384 0.2447954 0.2498856 0.2784922 0.2800095 0.2872145 0.3580415 0.4135965 0.4274250 0.5002245 0.5648839 0.6559759 0.7105926 0.7582068 0.7853597 0.8078533 0.8441140 1.0097478 1.0132421 1.0609745 1.0614999 1.1107565 1.1180218 1.1457665 1.2230903 1.2655445 1.3370552 1.3451871 1.4112218 1.4612152 1.4985449 1.5370137 1.5421251 1.6030238 1.6768189 1.7125406 1.7495123 1.7669750 1.8091578 1.8135461 1.8239472 1.8895939 1.8902847 1.9615638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1370.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 822.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 229.548 Mflops Seclr4(Backtransform (CPU)) : 0.040 244.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.7 K= 0.03846 0.15385 0.07143 138 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968760 -3.5965187 -3.5922981 -3.5919460 -3.5869371 -3.5859423 -3.4738108 -3.4735641 -2.2207253 -2.2206096 -2.2200245 -2.2200016 -2.2199475 -2.2199286 -2.2198670 -2.2198346 -2.2189155 -2.2188970 -1.4118909 -1.4115317 -1.4108788 -1.4101133 -1.4097891 -1.4087045 -0.5153334 -0.4327507 0.0004301 0.0580073 0.0805749 0.1005572 0.1429236 0.1478551 0.1689070 0.2445300 0.2509755 0.2784895 0.2800657 0.2872420 0.3581587 0.4019865 0.4370349 0.4997795 0.5650710 0.6564610 0.7140902 0.7578482 0.7834497 0.8103704 0.8426882 1.0044898 1.0140566 1.0447381 1.0722909 1.1063536 1.1306721 1.1508903 1.2282547 1.2605257 1.3290628 1.3329029 1.4253084 1.4652447 1.5033976 1.5280316 1.5576060 1.6015302 1.6605327 1.7043388 1.7331610 1.7743186 1.7894265 1.8252733 1.8481288 1.8657166 1.9223128 1.9782811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1405.568 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 862.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 259.490 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.707 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 2.5 K= 0.03846 0.15385 0.14286 139 MATRIX SIZE 724 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968765 -3.5965190 -3.5922982 -3.5919462 -3.5869375 -3.5859425 -3.4738104 -3.4735645 -2.2207362 -2.2206163 -2.2200298 -2.2200020 -2.2199675 -2.2199370 -2.2198793 -2.2198415 -2.2189458 -2.2189109 -1.4118920 -1.4115319 -1.4108778 -1.4101134 -1.4097841 -1.4087116 -0.5146128 -0.4338509 0.0026185 0.0556244 0.0813999 0.1004100 0.1435255 0.1478463 0.1691035 0.2441122 0.2538346 0.2784776 0.2802182 0.2873300 0.3584922 0.3853630 0.4467581 0.4989220 0.5672283 0.6577531 0.7231865 0.7553448 0.7803342 0.8158849 0.8405900 0.9852532 1.0135191 1.0426539 1.0680900 1.1045188 1.1530528 1.1657969 1.2347045 1.2555524 1.3029708 1.3212526 1.4444128 1.4763148 1.5108215 1.5210372 1.5847248 1.5977458 1.6422690 1.6721535 1.6999436 1.7737473 1.7756641 1.8338745 1.8586607 1.9094092 1.9411940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 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) : 0.9 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1601.002 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 711.557 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.140 163.159 Mflops Seclr4(Backtransform (CPU)) : 0.050 198.198 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 3.8 K= 0.03846 0.15385 0.21429 140 MATRIX SIZE 727 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968768 -3.5965190 -3.5922989 -3.5919459 -3.5869390 -3.5859425 -3.4738098 -3.4735651 -2.2207390 -2.2206156 -2.2200269 -2.2200118 -2.2199548 -2.2199471 -2.2199033 -2.2198559 -2.2189458 -2.2189192 -1.4118935 -1.4115319 -1.4108762 -1.4101138 -1.4097761 -1.4087217 -0.5135388 -0.4354705 0.0061066 0.0519742 0.0824771 0.1001998 0.1443829 0.1478321 0.1693781 0.2438567 0.2580291 0.2784624 0.2804336 0.2874636 0.3589496 0.3692672 0.4501280 0.4981085 0.5744778 0.6595159 0.7342580 0.7479429 0.7800647 0.8202898 0.8436427 0.9612458 1.0047275 1.0516449 1.0613555 1.1023946 1.1736469 1.1875779 1.2245985 1.2662473 1.2855461 1.3119483 1.4480643 1.4806269 1.5069581 1.5298663 1.5972772 1.6174043 1.6267618 1.6510395 1.6640306 1.7387883 1.7814086 1.8368309 1.9039014 1.9390616 1.9510332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1607.618 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1042.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 209.121 Mflops Seclr4(Backtransform (CPU)) : 0.340 29.227 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 3.2 K= 0.03846 0.15385 0.28571 141 MATRIX SIZE 728 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968770 -3.5965188 -3.5922980 -3.5919464 -3.5869391 -3.5859429 -3.4738092 -3.4735657 -2.2207353 -2.2206232 -2.2200316 -2.2200030 -2.2199624 -2.2199316 -2.2199094 -2.2198637 -2.2189473 -2.2189335 -1.4118952 -1.4115320 -1.4108745 -1.4101139 -1.4097665 -1.4087329 -0.5122968 -0.4373145 0.0106689 0.0473430 0.0835638 0.0999756 0.1453091 0.1478212 0.1696811 0.2437581 0.2632984 0.2784501 0.2806299 0.2876152 0.3543410 0.3598476 0.4481093 0.4968387 0.5879503 0.6612669 0.7339764 0.7459531 0.7810361 0.8246014 0.8536427 0.9410785 0.9875180 1.0565398 1.0623399 1.0998351 1.1890778 1.2008624 1.2150676 1.2797727 1.2819450 1.3185066 1.4321101 1.4679564 1.5024909 1.5459612 1.5815703 1.6138033 1.6276325 1.6503148 1.6703616 1.7186524 1.7833516 1.8493537 1.9123046 1.9440321 1.9721056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 731 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 731 128 allocate hpanel 0.7 MB dimensions 731 128 allocate spanelus 0.7 MB dimensions 731 128 allocate slen 0.7 MB dimensions 731 128 allocate x2 0.7 MB dimensions 731 128 allocate legendre 9.3 MB dimensions 731 13 128 allocate al,bl (row) 0.2 MB dimensions 731 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 731 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1446.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1055.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 477.820 Mflops Seclr4(Backtransform (CPU)) : 0.040 250.482 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.6 K= 0.03846 0.15385 0.35714 142 MATRIX SIZE 731 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968773 -3.5965192 -3.5922981 -3.5919464 -3.5869393 -3.5859431 -3.4738086 -3.4735663 -2.2207337 -2.2206254 -2.2200348 -2.2200096 -2.2199623 -2.2199303 -2.2199164 -2.2198871 -2.2189565 -2.2189454 -1.4118967 -1.4115322 -1.4108731 -1.4101141 -1.4097578 -1.4087432 -0.5111276 -0.4390231 0.0159899 0.0420302 0.0844740 0.0997722 0.1461248 0.1478093 0.1699434 0.2437583 0.2691155 0.2784413 0.2806821 0.2877369 0.3421965 0.3602684 0.4439870 0.4950582 0.6055145 0.6621462 0.7200781 0.7530360 0.7794299 0.8323220 0.8665684 0.9294267 0.9656878 1.0489308 1.0701520 1.1028146 1.1745902 1.2058279 1.2357751 1.2790332 1.3023703 1.3381194 1.4032319 1.4491687 1.5044853 1.5384628 1.5572994 1.6119798 1.6183990 1.6554185 1.6985590 1.7388267 1.7885324 1.8592415 1.8949546 1.9330955 1.9640451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 731 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 731 128 allocate hpanel 0.7 MB dimensions 731 128 allocate spanelus 0.7 MB dimensions 731 128 allocate slen 0.7 MB dimensions 731 128 allocate x2 0.7 MB dimensions 731 128 allocate legendre 9.3 MB dimensions 731 13 128 allocate al,bl (row) 0.2 MB dimensions 731 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 731 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3255.149 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 976.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 319.524 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.976 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 0.03846 0.15385 0.42857 143 MATRIX SIZE 731 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968773 -3.5965192 -3.5922979 -3.5919463 -3.5869385 -3.5859452 -3.4738081 -3.4735668 -2.2207241 -2.2206271 -2.2200354 -2.2200008 -2.2199606 -2.2199365 -2.2199198 -2.2198897 -2.2189780 -2.2189351 -1.4118978 -1.4115322 -1.4108724 -1.4101141 -1.4097519 -1.4087505 -0.5102875 -0.4402348 0.0215433 0.0365144 0.0850750 0.0996339 0.1466774 0.1478031 0.1701234 0.2437794 0.2744660 0.2784398 0.2803176 0.2877963 0.3335069 0.3606486 0.4404880 0.4935331 0.6230206 0.6607340 0.7076846 0.7577745 0.7763959 0.8385137 0.8810755 0.9270227 0.9437376 1.0382054 1.0759464 1.1132835 1.1506625 1.2130393 1.2581499 1.2820494 1.3219605 1.3573084 1.3760138 1.4292825 1.5049977 1.5223697 1.5446014 1.5910456 1.6191002 1.6775787 1.7133634 1.7692747 1.8134316 1.8509754 1.8919017 1.9081734 1.9250386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 734 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 734 128 allocate hpanel 0.7 MB dimensions 734 128 allocate spanelus 0.7 MB dimensions 734 128 allocate slen 0.7 MB dimensions 734 128 allocate x2 0.7 MB dimensions 734 128 allocate legendre 9.3 MB dimensions 734 13 128 allocate al,bl (row) 0.2 MB dimensions 734 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 734 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1647.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 732.309 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 231.255 Mflops Seclr4(Backtransform (CPU)) : 0.050 202.033 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.03846 0.15385 0.50000 144 MATRIX SIZE 734 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968767 -3.5965199 -3.5922982 -3.5919466 -3.5869384 -3.5859453 -3.4738080 -3.4735669 -2.2207383 -2.2206201 -2.2200420 -2.2200105 -2.2199524 -2.2199314 -2.2199161 -2.2198961 -2.2189857 -2.2189301 -1.4118982 -1.4115323 -1.4108723 -1.4101144 -1.4097497 -1.4087532 -0.5099811 -0.4406737 0.0250543 0.0330190 0.0852855 0.0995861 0.1468734 0.1477987 0.1701844 0.2437948 0.2773388 0.2784647 0.2794919 0.2877979 0.3302275 0.3607921 0.4391559 0.4929465 0.6321105 0.6582768 0.7025005 0.7595316 0.7749064 0.8402173 0.8905828 0.9278106 0.9316095 1.0330916 1.0782015 1.1283868 1.1308333 1.2152238 1.2682090 1.2870324 1.3265580 1.3636531 1.3690554 1.4183641 1.5031538 1.5148614 1.5466164 1.5763062 1.6210196 1.6943545 1.7106219 1.7823422 1.8486910 1.8534634 1.8674975 1.8782789 1.9227845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1535.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1053.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 307.168 Mflops Seclr4(Backtransform (CPU)) : 0.040 244.192 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.03846 0.19231 0.00000 145 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967564 -3.5963189 -3.5925009 -3.5920704 -3.5869006 -3.5859758 -3.4737998 -3.4735702 -2.2207270 -2.2206032 -2.2200413 -2.2199759 -2.2199673 -2.2199276 -2.2198699 -2.2198259 -2.2189143 -2.2188938 -1.4120096 -1.4114680 -1.4110651 -1.4101497 -1.4097051 -1.4086866 -0.5098049 -0.4312039 0.0065151 0.0597914 0.0725703 0.1018900 0.1290605 0.1524616 0.1651215 0.2425870 0.2506020 0.2716191 0.2740815 0.2797791 0.3673760 0.3960043 0.4233183 0.4989370 0.5757442 0.6603354 0.6994555 0.7913711 0.7930383 0.8168845 0.8633140 0.9885866 0.9965691 1.0431777 1.0478224 1.1014147 1.1071797 1.1913200 1.2073191 1.2715380 1.3219244 1.3396262 1.4273841 1.4789976 1.4994822 1.5358424 1.5848653 1.6426839 1.7181478 1.7425246 1.7461584 1.7679620 1.8024168 1.8196274 1.8331302 1.8789990 1.8872247 1.9609062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 957.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 469.494 Mflops Seclr4(Backtransform (CPU)) : 0.050 196.992 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.5 K= 0.03846 0.19231 0.07143 146 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967567 -3.5963196 -3.5925002 -3.5920703 -3.5869006 -3.5859763 -3.4737997 -3.4735703 -2.2207213 -2.2206064 -2.2200437 -2.2199834 -2.2199699 -2.2199320 -2.2198793 -2.2198288 -2.2189252 -2.2188955 -1.4120099 -1.4114680 -1.4110651 -1.4101499 -1.4097031 -1.4086887 -0.5095612 -0.4315614 0.0070392 0.0585778 0.0733943 0.1018345 0.1293461 0.1524578 0.1651865 0.2422182 0.2516915 0.2716639 0.2740858 0.2797981 0.3675093 0.3895745 0.4285789 0.4983903 0.5740886 0.6610213 0.7044083 0.7827940 0.7990083 0.8194710 0.8610254 0.9828710 0.9956981 1.0372941 1.0517535 1.0983561 1.1213168 1.1936364 1.2132920 1.2659529 1.3091576 1.3334485 1.4400907 1.4847919 1.5013798 1.5434488 1.5859940 1.6397611 1.6946237 1.7084163 1.7399333 1.7871672 1.7988395 1.8193520 1.8561271 1.8705227 1.9194729 1.9718511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1784.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 734.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 214.481 Mflops Seclr4(Backtransform (CPU)) : 0.040 246.924 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 2.9 K= 0.03846 0.19231 0.14286 147 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967569 -3.5963197 -3.5925006 -3.5920705 -3.5869004 -3.5859761 -3.4737993 -3.4735707 -2.2207238 -2.2206067 -2.2200320 -2.2200000 -2.2199452 -2.2199294 -2.2198971 -2.2198516 -2.2189179 -2.2189074 -1.4120113 -1.4114681 -1.4110649 -1.4101500 -1.4096970 -1.4086944 -0.5088669 -0.4325740 0.0085931 0.0555103 0.0752916 0.1016934 0.1301400 0.1524439 0.1653664 0.2415148 0.2545055 0.2717955 0.2740811 0.2798613 0.3678634 0.3777707 0.4360249 0.4972382 0.5716666 0.6626030 0.7170379 0.7714145 0.8039728 0.8261904 0.8551091 0.9669077 0.9922053 1.0400944 1.0487887 1.0982244 1.1493534 1.1977171 1.2264775 1.2549456 1.2877058 1.3166363 1.4635280 1.4967585 1.5089605 1.5519677 1.5980153 1.6287890 1.6598795 1.6797334 1.6987646 1.7624871 1.8020646 1.8588068 1.8779852 1.9003377 1.9535551 1.9996194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1601.002 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1038.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 385.204 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.03846 0.19231 0.21429 148 MATRIX SIZE 727 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967574 -3.5963199 -3.5925013 -3.5920706 -3.5869025 -3.5859758 -3.4737988 -3.4735713 -2.2207382 -2.2206169 -2.2200467 -2.2200070 -2.2199511 -2.2199290 -2.2199219 -2.2198609 -2.2189454 -2.2189249 -1.4120136 -1.4114683 -1.4110649 -1.4101503 -1.4096884 -1.4087033 -0.5078323 -0.4340666 0.0111210 0.0513403 0.0774894 0.1014971 0.1312611 0.1524243 0.1656184 0.2409052 0.2584110 0.2719887 0.2740682 0.2799588 0.3654247 0.3689621 0.4387330 0.4962498 0.5732858 0.6644571 0.7300086 0.7618940 0.8084855 0.8334839 0.8489396 0.9490482 0.9836614 1.0452430 1.0494603 1.0985707 1.1830814 1.1956212 1.2261204 1.2579126 1.2759705 1.3032413 1.4726892 1.4989116 1.5289350 1.5470666 1.6098520 1.6244892 1.6383928 1.6527964 1.6725147 1.7287247 1.8085097 1.8765688 1.9136650 1.9384287 1.9684384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3215.236 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 964.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 208.274 Mflops Seclr4(Backtransform (CPU)) : 0.230 43.205 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 3.1 K= 0.03846 0.19231 0.28571 149 MATRIX SIZE 728 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967580 -3.5963199 -3.5925009 -3.5920704 -3.5869023 -3.5859766 -3.4737982 -3.4735719 -2.2207295 -2.2206114 -2.2200455 -2.2200090 -2.2199572 -2.2199322 -2.2199235 -2.2198697 -2.2189495 -2.2189294 -1.4120160 -1.4114683 -1.4110647 -1.4101504 -1.4096782 -1.4087129 -0.5066364 -0.4357684 0.0145233 0.0464993 0.0795529 0.1012849 0.1324785 0.1524057 0.1658954 0.2405096 0.2629117 0.2722323 0.2740646 0.2800752 0.3553720 0.3694088 0.4359521 0.4952213 0.5816803 0.6660482 0.7275650 0.7669011 0.8128586 0.8309406 0.8531160 0.9365679 0.9690758 1.0470668 1.0574313 1.0962095 1.1887309 1.2035376 1.2198569 1.2640171 1.2865232 1.3108942 1.4589950 1.4830503 1.5359230 1.5478569 1.5953808 1.6089163 1.6330750 1.6495426 1.6852304 1.7214361 1.8069403 1.8902503 1.9167892 1.9599937 1.9908100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1620.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 845.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 350.466 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.062 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.9, HORB = 0.0, DIAG = 2.0 K= 0.03846 0.19231 0.35714 150 MATRIX SIZE 730 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967581 -3.5963205 -3.5925009 -3.5920704 -3.5869020 -3.5859770 -3.4737976 -3.4735725 -2.2207307 -2.2206160 -2.2200534 -2.2200155 -2.2199564 -2.2199317 -2.2199240 -2.2198840 -2.2189546 -2.2189222 -1.4120183 -1.4114685 -1.4110646 -1.4101505 -1.4096688 -1.4087216 -0.5055109 -0.4373479 0.0186246 0.0412975 0.0812216 0.1010971 0.1335501 0.1523895 0.1661351 0.2402976 0.2672709 0.2725241 0.2740673 0.2801853 0.3473421 0.3700530 0.4305365 0.4938181 0.5956304 0.6663430 0.7142574 0.7801300 0.8160658 0.8227028 0.8650134 0.9323521 0.9508447 1.0502928 1.0604226 1.0944501 1.1722206 1.1916781 1.2468637 1.2722465 1.3085868 1.3362845 1.4290355 1.4550030 1.5346761 1.5409697 1.5597461 1.5983007 1.6327737 1.6800847 1.6981580 1.7524290 1.8045894 1.8831307 1.9179406 1.9425443 1.9893506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 734 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 734 128 allocate hpanel 0.7 MB dimensions 734 128 allocate spanelus 0.7 MB dimensions 734 128 allocate slen 0.7 MB dimensions 734 128 allocate x2 0.7 MB dimensions 734 128 allocate legendre 9.3 MB dimensions 734 13 128 allocate al,bl (row) 0.2 MB dimensions 734 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 734 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3295.391 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 988.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 319.553 Mflops Seclr4(Backtransform (CPU)) : 0.040 252.542 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.03846 0.19231 0.42857 151 MATRIX SIZE 734 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967583 -3.5963208 -3.5925013 -3.5920707 -3.5869019 -3.5859780 -3.4737972 -3.4735729 -2.2207335 -2.2206434 -2.2200657 -2.2200188 -2.2199697 -2.2199325 -2.2199243 -2.2198896 -2.2189738 -2.2189472 -1.4120202 -1.4114686 -1.4110649 -1.4101507 -1.4096624 -1.4087279 -0.5047025 -0.4384698 0.0230417 0.0361917 0.0823029 0.1009697 0.1342777 0.1523778 0.1662965 0.2402008 0.2703533 0.2729384 0.2741018 0.2802677 0.3421312 0.3705304 0.4257967 0.4925452 0.6107391 0.6637809 0.7026003 0.7900083 0.8158748 0.8176022 0.8791383 0.9306901 0.9360104 1.0465376 1.0614123 1.1031880 1.1456787 1.1912015 1.2585901 1.2983964 1.3311004 1.3646343 1.3950378 1.4243568 1.5235946 1.5285328 1.5425937 1.5798706 1.6498102 1.6996653 1.7180595 1.7839885 1.8190518 1.8674280 1.8915855 1.9349560 1.9519467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 738 allocate HS 4.2 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 738 128 allocate hpanel 0.7 MB dimensions 738 128 allocate spanelus 0.7 MB dimensions 738 128 allocate slen 0.7 MB dimensions 738 128 allocate x2 0.7 MB dimensions 738 128 allocate legendre 9.4 MB dimensions 738 13 128 allocate al,bl (row) 0.2 MB dimensions 738 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 738 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1488.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1057.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 270.672 Mflops Seclr4(Backtransform (CPU)) : 0.080 127.651 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.5 K= 0.03846 0.19231 0.50000 152 MATRIX SIZE 738 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967580 -3.5963205 -3.5925019 -3.5920713 -3.5869024 -3.5859787 -3.4737971 -3.4735730 -2.2207410 -2.2206428 -2.2200653 -2.2200386 -2.2199747 -2.2199311 -2.2199259 -2.2198920 -2.2189920 -2.2189595 -1.4120210 -1.4114688 -1.4110648 -1.4101510 -1.4096603 -1.4087302 -0.5044078 -0.4388764 0.0258640 0.0331358 0.0826775 0.1009263 0.1345346 0.1523685 0.1663510 0.2401748 0.2712719 0.2732779 0.2741768 0.2802948 0.3403084 0.3707052 0.4239586 0.4920385 0.6184409 0.6608461 0.6982948 0.7934691 0.8143927 0.8168091 0.8882418 0.9208948 0.9372151 1.0424567 1.0625347 1.1193094 1.1238132 1.1911385 1.2625947 1.3168989 1.3413114 1.3747240 1.3871338 1.4009825 1.5155911 1.5185747 1.5440907 1.5720243 1.6571952 1.7114957 1.7198000 1.8119266 1.8209103 1.8617148 1.8861042 1.8989517 1.9548350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1574.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.730 138.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 309.148 Mflops Seclr4(Backtransform (CPU)) : 0.050 201.251 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.5, HORB = 0.0, DIAG = 4.5 K= 0.03846 0.23077 0.00000 153 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5966032 -3.5960935 -3.5927325 -3.5922294 -3.5868573 -3.5860164 -3.4737868 -3.4735779 -2.2207238 -2.2206017 -2.2200623 -2.2199999 -2.2199789 -2.2199302 -2.2199057 -2.2198316 -2.2189209 -2.2188995 -1.4121322 -1.4113935 -1.4112657 -1.4101943 -1.4096139 -1.4086781 -0.5030130 -0.4301993 0.0139852 0.0581714 0.0646695 0.1035281 0.1173926 0.1579085 0.1608720 0.2393590 0.2511508 0.2650074 0.2688472 0.2723516 0.3771624 0.3803836 0.4166828 0.4970319 0.5873409 0.6646217 0.6887959 0.7932127 0.8203965 0.8366362 0.8828306 0.9670756 0.9819072 1.0290819 1.0337675 1.0977581 1.1057654 1.1854929 1.2389268 1.2601210 1.3214860 1.3348638 1.4500317 1.4635806 1.5304351 1.5473409 1.6318415 1.6788399 1.7169830 1.7402642 1.7623757 1.7817296 1.8006587 1.8191317 1.8510056 1.8769060 1.9139027 1.9371646 1.9764854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1399.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1049.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 314.944 Mflops Seclr4(Backtransform (CPU)) : 0.040 251.563 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.03846 0.23077 0.07143 154 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966038 -3.5960930 -3.5927324 -3.5922292 -3.5868573 -3.5860165 -3.4737867 -3.4735780 -2.2207222 -2.2206044 -2.2200636 -2.2199988 -2.2199694 -2.2199289 -2.2199079 -2.2198374 -2.2189313 -2.2188971 -1.4121325 -1.4113935 -1.4112659 -1.4101945 -1.4096118 -1.4086799 -0.5027811 -0.4305192 0.0141514 0.0560442 0.0666985 0.1034791 0.1177148 0.1579017 0.1609314 0.2389562 0.2521179 0.2650428 0.2688466 0.2723708 0.3761032 0.3777112 0.4204857 0.4964159 0.5830465 0.6658133 0.6950978 0.7867133 0.8249374 0.8380713 0.8796152 0.9629206 0.9813219 1.0293891 1.0332137 1.0944160 1.1197102 1.1912170 1.2381414 1.2553226 1.3062846 1.3355460 1.4537151 1.4752127 1.5335146 1.5564687 1.6273435 1.6701558 1.6871998 1.7323328 1.7551375 1.7825402 1.8030269 1.8252057 1.8599668 1.9010521 1.9252578 1.9335408 1.9874299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1405.568 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1025.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 227.930 Mflops Seclr4(Backtransform (CPU)) : 0.040 252.260 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 2.7 K= 0.03846 0.23077 0.14286 155 MATRIX SIZE 724 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966035 -3.5960932 -3.5927326 -3.5922293 -3.5868575 -3.5860163 -3.4737863 -3.4735784 -2.2207272 -2.2206037 -2.2200578 -2.2200116 -2.2199524 -2.2199309 -2.2199238 -2.2198488 -2.2189261 -2.2189115 -1.4121344 -1.4113936 -1.4112664 -1.4101947 -1.4096053 -1.4086843 -0.5021206 -0.4314258 0.0147076 0.0520760 0.0703109 0.1033421 0.1186082 0.1578835 0.1610968 0.2380744 0.2546082 0.2651534 0.2688362 0.2724255 0.3685091 0.3779625 0.4271637 0.4949838 0.5747340 0.6677561 0.7109038 0.7732967 0.8334170 0.8420096 0.8709760 0.9533870 0.9774225 1.0305769 1.0347805 1.0950053 1.1468821 1.2037396 1.2316307 1.2435703 1.2917872 1.3219918 1.4682329 1.5017144 1.5324132 1.5767675 1.6155916 1.6480690 1.6650493 1.6939623 1.7198978 1.7706874 1.8276571 1.8430650 1.9051706 1.9130061 1.9288875 1.9643661 1.9873631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1423.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1038.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 278.435 Mflops Seclr4(Backtransform (CPU)) : 0.040 251.051 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.03846 0.23077 0.21429 156 MATRIX SIZE 727 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966044 -3.5960932 -3.5927319 -3.5922294 -3.5868591 -3.5860162 -3.4737858 -3.4735789 -2.2207282 -2.2206025 -2.2200488 -2.2200173 -2.2199551 -2.2199358 -2.2199279 -2.2198702 -2.2189465 -2.2189219 -1.4121372 -1.4113938 -1.4112673 -1.4101951 -1.4095962 -1.4086919 -0.5011368 -0.4327644 0.0157890 0.0475348 0.0740658 0.1031564 0.1198656 0.1578606 0.1613288 0.2371800 0.2578739 0.2653566 0.2688305 0.2725066 0.3610143 0.3786600 0.4304702 0.4936922 0.5696074 0.6694524 0.7269988 0.7609111 0.8424022 0.8473812 0.8595919 0.9436285 0.9686057 1.0313623 1.0422221 1.0991736 1.1798645 1.1989238 1.2208879 1.2422041 1.2865911 1.3122419 1.4840735 1.5143571 1.5333471 1.5734590 1.6180114 1.6353128 1.6422828 1.6681460 1.6961088 1.7489390 1.8341294 1.8905148 1.9178826 1.9236945 1.9392642 1.9866484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2134.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1746.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 545.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 502.103 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 1.2 K= 0.03846 0.23077 0.28571 157 MATRIX SIZE 727 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966049 -3.5960936 -3.5927318 -3.5922285 -3.5868591 -3.5860170 -3.4737853 -3.4735795 -2.2207175 -2.2206086 -2.2200481 -2.2200044 -2.2199646 -2.2199397 -2.2199311 -2.2198677 -2.2189449 -2.2189194 -1.4121403 -1.4113937 -1.4112682 -1.4101950 -1.4095858 -1.4086997 -0.5000002 -0.4342937 0.0175314 0.0426980 0.0774974 0.1029629 0.1212292 0.1578412 0.1615775 0.2364863 0.2611778 0.2657352 0.2688324 0.2726056 0.3555528 0.3794802 0.4278837 0.4928578 0.5718362 0.6703762 0.7250848 0.7648728 0.8452702 0.8521183 0.8559756 0.9368005 0.9560521 1.0373940 1.0483982 1.1018010 1.1809533 1.2000603 1.2118472 1.2565706 1.2898294 1.3232398 1.4804262 1.4863977 1.5425756 1.5708336 1.6047309 1.6202783 1.6327705 1.6604659 1.7153292 1.7448735 1.8265541 1.8941756 1.9337275 1.9428952 1.9542294 1.9972631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2134.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1746.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 528.166 Mflops Seclr4(Backtransform (CPU)) : 0.020 495.496 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.5, HORB = 0.0, DIAG = 1.3 K= 0.03846 0.23077 0.35714 158 MATRIX SIZE 727 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966049 -3.5960938 -3.5927312 -3.5922286 -3.5868584 -3.5860171 -3.4737847 -3.4735800 -2.2207258 -2.2206113 -2.2200460 -2.2200114 -2.2199577 -2.2199398 -2.2199161 -2.2198769 -2.2189478 -2.2189131 -1.4121431 -1.4113940 -1.4112690 -1.4101950 -1.4095762 -1.4087067 -0.4989310 -0.4357157 0.0199826 0.0378093 0.0802438 0.1027971 0.1224328 0.1578264 0.1617929 0.2360390 0.2635153 0.2665979 0.2688650 0.2727009 0.3526422 0.3802648 0.4213152 0.4919431 0.5811759 0.6690002 0.7116231 0.7770622 0.8378706 0.8589295 0.8643593 0.9298013 0.9463774 1.0444744 1.0538628 1.0982465 1.1707654 1.1741219 1.2310616 1.2778721 1.3150067 1.3409748 1.4494889 1.4543477 1.5323563 1.5691708 1.5801654 1.6094938 1.6330664 1.6947361 1.7284663 1.7707461 1.8134252 1.8787758 1.9372997 1.9443806 1.9676528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2551.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1062.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 311.103 Mflops Seclr4(Backtransform (CPU)) : 0.020 500.722 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.03846 0.23077 0.42857 159 MATRIX SIZE 726 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966048 -3.5960937 -3.5927312 -3.5922284 -3.5868582 -3.5860181 -3.4737844 -3.4735803 -2.2207192 -2.2206063 -2.2200449 -2.2200119 -2.2199576 -2.2199319 -2.2199182 -2.2198847 -2.2189580 -2.2189184 -1.4121449 -1.4113940 -1.4112696 -1.4101950 -1.4095695 -1.4087117 -0.4981633 -0.4367269 0.0229745 0.0332604 0.0820150 0.1026840 0.1232554 0.1578160 0.1619368 0.2358000 0.2643958 0.2677386 0.2690344 0.2727666 0.3518093 0.3808396 0.4148327 0.4910202 0.5931054 0.6637217 0.7019660 0.7836752 0.8350718 0.8624598 0.8761282 0.9166795 0.9464487 1.0470264 1.0564092 1.1005654 1.1463008 1.1669776 1.2423399 1.3105430 1.3418881 1.3601143 1.4173445 1.4176611 1.5154904 1.5438200 1.5811798 1.5977204 1.6598219 1.7167199 1.7381924 1.7881433 1.8284094 1.8673404 1.9059249 1.9409717 1.9541519 1.9853315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 732 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 732 128 allocate hpanel 0.7 MB dimensions 732 128 allocate spanelus 0.7 MB dimensions 732 128 allocate slen 0.7 MB dimensions 732 128 allocate x2 0.7 MB dimensions 732 128 allocate legendre 9.3 MB dimensions 732 13 128 allocate al,bl (row) 0.2 MB dimensions 732 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 732 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1634.263 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1508.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 498.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 509.033 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.03846 0.23077 0.50000 160 MATRIX SIZE 732 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5966050 -3.5960939 -3.5927314 -3.5922285 -3.5868588 -3.5860191 -3.4737842 -3.4735805 -2.2207276 -2.2206152 -2.2200473 -2.2200186 -2.2199748 -2.2199417 -2.2199257 -2.2198915 -2.2189793 -2.2189454 -1.4121457 -1.4113941 -1.4112701 -1.4101954 -1.4095675 -1.4087138 -0.4978835 -0.4370940 0.0250648 0.0306321 0.0826238 0.1026452 0.1235448 0.1578121 0.1619843 0.2357216 0.2645772 0.2681122 0.2692348 0.2727854 0.3517895 0.3810548 0.4121391 0.4906303 0.5992264 0.6596382 0.6991064 0.7851637 0.8348913 0.8635062 0.8842826 0.9075618 0.9481077 1.0466573 1.0556846 1.1126257 1.1265078 1.1656772 1.2477430 1.3294922 1.3534131 1.3860778 1.3877814 1.3955244 1.5099952 1.5296220 1.5880971 1.5887065 1.6841717 1.7011890 1.7520362 1.8000127 1.8338342 1.8693733 1.9046375 1.9115250 1.9416125 1.9904716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1807.159 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1581.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 464.224 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.346 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.03846 0.26923 0.00000 161 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5964192 -3.5958420 -3.5929880 -3.5924193 -3.5868078 -3.5860634 -3.4737721 -3.4735871 -2.2207158 -2.2206023 -2.2200612 -2.2200076 -2.2199801 -2.2199400 -2.2199213 -2.2198432 -2.2189202 -2.2189153 -1.4122481 -1.4114728 -1.4113096 -1.4102474 -1.4095185 -1.4086795 -0.4953853 -0.4295821 0.0206757 0.0522044 0.0582974 0.1055742 0.1104736 0.1562203 0.1641174 0.2355867 0.2513585 0.2595369 0.2629410 0.2650176 0.3673219 0.3870843 0.4079318 0.4941850 0.5999238 0.6684051 0.6838847 0.7886218 0.8315464 0.8660378 0.8923327 0.9492355 0.9785830 1.0201333 1.0218343 1.1054557 1.1120206 1.1604232 1.2333458 1.2858356 1.3280798 1.3384601 1.4507063 1.4756681 1.5374608 1.5900626 1.6734548 1.6781624 1.7147044 1.7209077 1.7820704 1.7822084 1.8128946 1.8295947 1.8525649 1.8846721 1.8951020 1.9486948 1.9633802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 994.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 238.820 Mflops Seclr4(Backtransform (CPU)) : 0.030 335.418 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 0.03846 0.26923 0.07143 162 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964186 -3.5958424 -3.5929882 -3.5924185 -3.5868078 -3.5860627 -3.4737720 -3.4735872 -2.2207202 -2.2206040 -2.2200454 -2.2200096 -2.2199681 -2.2199372 -2.2199284 -2.2198447 -2.2189271 -2.2189094 -1.4122489 -1.4114732 -1.4113098 -1.4102474 -1.4095161 -1.4086808 -0.4951683 -0.4298584 0.0202938 0.0494364 0.0615032 0.1055158 0.1107767 0.1562710 0.1641167 0.2352041 0.2520770 0.2595846 0.2629394 0.2650396 0.3648406 0.3873840 0.4113066 0.4935863 0.5924461 0.6709604 0.6910424 0.7821658 0.8343788 0.8662986 0.8912404 0.9463005 0.9803551 1.0176534 1.0236783 1.1004809 1.1259683 1.1666049 1.2278538 1.2761133 1.3259299 1.3379272 1.4487077 1.4871752 1.5505856 1.5879575 1.6408357 1.6845795 1.7080170 1.7274877 1.7587077 1.7912228 1.8232210 1.8293511 1.8525720 1.8770729 1.9114232 1.9519783 1.9836509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1807.159 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1308.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 455.860 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.978 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.03846 0.26923 0.14286 163 MATRIX SIZE 724 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964186 -3.5958421 -3.5929882 -3.5924192 -3.5868080 -3.5860627 -3.4737717 -3.4735875 -2.2207091 -2.2205944 -2.2200612 -2.2200090 -2.2199808 -2.2199353 -2.2199263 -2.2198522 -2.2189239 -2.2189187 -1.4122514 -1.4114744 -1.4113098 -1.4102475 -1.4095098 -1.4086843 -0.4945504 -0.4306422 0.0194020 0.0450802 0.0669186 0.1053706 0.1115938 0.1564129 0.1640998 0.2342929 0.2538810 0.2597352 0.2629355 0.2650945 0.3600327 0.3880469 0.4182942 0.4920705 0.5779510 0.6732470 0.7097883 0.7669467 0.8401580 0.8649524 0.8905525 0.9404854 0.9794428 1.0157685 1.0295858 1.0995826 1.1504604 1.1824635 1.2144751 1.2529473 1.3151827 1.3392683 1.4542792 1.5140601 1.5558795 1.5860305 1.6269863 1.6622117 1.6890780 1.7047110 1.7575737 1.7879133 1.8171806 1.8422323 1.8725830 1.8905024 1.9181318 1.9610657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1601.002 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1372.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 419.935 Mflops Seclr4(Backtransform (CPU)) : 0.040 251.051 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 1.6 K= 0.03846 0.26923 0.21429 164 MATRIX SIZE 727 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964194 -3.5958424 -3.5929879 -3.5924194 -3.5868095 -3.5860626 -3.4737713 -3.4735880 -2.2207074 -2.2205981 -2.2200674 -2.2200167 -2.2199824 -2.2199362 -2.2199330 -2.2198687 -2.2189279 -2.2189197 -1.4122548 -1.4114761 -1.4113100 -1.4102479 -1.4095006 -1.4086898 -0.4936306 -0.4318017 0.0185590 0.0405148 0.0725988 0.1051901 0.1127023 0.1566143 0.1640762 0.2332638 0.2559934 0.2600746 0.2629404 0.2651732 0.3563318 0.3888947 0.4234746 0.4904828 0.5659764 0.6742698 0.7289972 0.7504340 0.8466155 0.8603476 0.8937024 0.9337169 0.9725438 1.0206541 1.0369745 1.1041974 1.1765537 1.1900565 1.2051041 1.2371102 1.2917156 1.3492147 1.4716445 1.5104549 1.5484021 1.5933689 1.6235372 1.6524825 1.6701896 1.6854198 1.7281381 1.7841829 1.8403505 1.8610807 1.8744827 1.8888610 1.9520159 1.9742423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.4 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1308.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 556.049 Mflops Seclr4(Backtransform (CPU)) : 0.040 248.984 Mflops TIME HAMILT (CPU) = 1.9, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 0.03846 0.26923 0.28571 165 MATRIX SIZE 724 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964194 -3.5958427 -3.5929876 -3.5924186 -3.5868089 -3.5860631 -3.4737708 -3.4735884 -2.2207094 -2.2205892 -2.2200625 -2.2200195 -2.2199648 -2.2199426 -2.2199082 -2.2198655 -2.2189417 -2.2189142 -1.4122581 -1.4114778 -1.4113102 -1.4102477 -1.4094902 -1.4086959 -0.4925682 -0.4331297 0.0182822 0.0359005 0.0778317 0.1050216 0.1138553 0.1568399 0.1640512 0.2323865 0.2576047 0.2607634 0.2629918 0.2652711 0.3554129 0.3898353 0.4228461 0.4896517 0.5614700 0.6733589 0.7236737 0.7551843 0.8535009 0.8568083 0.8993267 0.9253831 0.9648970 1.0325343 1.0407402 1.1113962 1.1670738 1.1923697 1.2047343 1.2571401 1.2751153 1.3608768 1.4713802 1.4890488 1.5337486 1.6060530 1.6137254 1.6426710 1.6598689 1.6780405 1.7412024 1.7818944 1.8257577 1.8619393 1.8749410 1.9222614 1.9834026 1.9908824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1505.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 330.147 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 0.03846 0.26923 0.35714 166 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964196 -3.5958426 -3.5929875 -3.5924186 -3.5868084 -3.5860633 -3.4737703 -3.4735889 -2.2207089 -2.2205770 -2.2200450 -2.2200194 -2.2199592 -2.2199372 -2.2199151 -2.2198733 -2.2189420 -2.2188976 -1.4122613 -1.4114793 -1.4113103 -1.4102478 -1.4094809 -1.4087014 -0.4915699 -0.4343675 0.0188751 0.0314415 0.0820332 0.1048838 0.1148452 0.1570396 0.1640269 0.2317610 0.2583670 0.2616205 0.2631603 0.2653543 0.3576240 0.3907185 0.4163313 0.4892370 0.5654048 0.6678505 0.7104342 0.7654496 0.8581987 0.8612496 0.9051017 0.9148573 0.9610450 1.0386825 1.0505285 1.1118821 1.1494316 1.1786362 1.2118001 1.2782877 1.2990305 1.3667943 1.4384529 1.4737272 1.5185046 1.6020631 1.6146125 1.6263935 1.6504040 1.7094785 1.7596417 1.7942700 1.8053828 1.8570152 1.8697171 1.9497017 1.9908564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 462.303 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.03846 0.26923 0.42857 167 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964196 -3.5958426 -3.5929875 -3.5924185 -3.5868085 -3.5860646 -3.4737700 -3.4735892 -2.2207031 -2.2205776 -2.2200441 -2.2200242 -2.2199528 -2.2199430 -2.2199088 -2.2198849 -2.2189519 -2.2189036 -1.4122636 -1.4114806 -1.4113103 -1.4102478 -1.4094745 -1.4087055 -0.4908535 -0.4352499 0.0203655 0.0274810 0.0847416 0.1047986 0.1155050 0.1571746 0.1640088 0.2313987 0.2586485 0.2620710 0.2634819 0.2653926 0.3617182 0.3913985 0.4079669 0.4887760 0.5737992 0.6578458 0.7042536 0.7695096 0.8619575 0.8709101 0.9026870 0.9098047 0.9614150 1.0356663 1.0664176 1.1074158 1.1410503 1.1557959 1.2230887 1.2978375 1.3392104 1.3674907 1.4089796 1.4371606 1.5191060 1.5708931 1.6206433 1.6419900 1.6507273 1.7258462 1.7580828 1.7964045 1.8389187 1.8473915 1.8682403 1.9277510 1.9685147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1594.405 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1366.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 579.784 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.03846 0.26923 0.50000 168 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5964198 -3.5958426 -3.5929874 -3.5924187 -3.5868091 -3.5860649 -3.4737699 -3.4735893 -2.2207110 -2.2205771 -2.2200382 -2.2200241 -2.2199551 -2.2199527 -2.2199090 -2.2198904 -2.2189711 -2.2189100 -1.4122642 -1.4114809 -1.4113103 -1.4102482 -1.4094723 -1.4087072 -0.4905923 -0.4355705 0.0217784 0.0252190 0.0856746 0.1047705 0.1157348 0.1572198 0.1640025 0.2312816 0.2587220 0.2621682 0.2636516 0.2653980 0.3640904 0.3916999 0.4038372 0.4885461 0.5784819 0.6522465 0.7028805 0.7702590 0.8636218 0.8779931 0.8951501 0.9113275 0.9625003 1.0336964 1.0723065 1.1099259 1.1375318 1.1421652 1.2303274 1.3049626 1.3693397 1.3729502 1.3907899 1.4073760 1.5287922 1.5497611 1.6241726 1.6386676 1.6840873 1.6910977 1.7832253 1.7977022 1.8310408 1.8674443 1.8680249 1.9225730 1.9345583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1338.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 239.110 Mflops Seclr4(Backtransform (CPU)) : 0.420 23.517 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 2.9 K= 0.03846 0.30769 0.00000 169 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5962041 -3.5955713 -3.5932651 -3.5926372 -3.5867530 -3.5861152 -3.4737562 -3.4735977 -2.2206791 -2.2205762 -2.2200441 -2.2200316 -2.2199676 -2.2199626 -2.2199216 -2.2198619 -2.2189131 -2.2189080 -1.4123494 -1.4116786 -1.4112188 -1.4103087 -1.4094196 -1.4086926 -0.4871361 -0.4296069 0.0234422 0.0423368 0.0569192 0.1080288 0.1085554 0.1512925 0.1709763 0.2317414 0.2510290 0.2542645 0.2566272 0.2581384 0.3571346 0.3930382 0.4017825 0.4901960 0.6135209 0.6715603 0.6851892 0.7807837 0.8381947 0.8775789 0.8880061 0.9345441 0.9901281 1.0200042 1.0216143 1.1232429 1.1272855 1.1349173 1.2051650 1.3166291 1.3224206 1.3668515 1.4450012 1.5051634 1.5440015 1.6159907 1.6672368 1.6768063 1.7108881 1.7316305 1.7640675 1.7642430 1.8145295 1.8173346 1.8862202 1.8962609 1.9210861 1.9294876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1370.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 519.503 Mflops Seclr4(Backtransform (CPU)) : 0.020 489.748 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.03846 0.30769 0.07143 170 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5962043 -3.5955703 -3.5932649 -3.5926375 -3.5867532 -3.5861145 -3.4737561 -3.4735978 -2.2206742 -2.2205778 -2.2200416 -2.2200239 -2.2199822 -2.2199487 -2.2199150 -2.2198535 -2.2189153 -2.2189023 -1.4123506 -1.4116792 -1.4112186 -1.4103085 -1.4094174 -1.4086935 -0.4869375 -0.4298346 0.0225464 0.0401265 0.0600627 0.1078764 0.1089231 0.1513388 0.1709722 0.2314223 0.2512756 0.2544565 0.2566342 0.2581533 0.3556990 0.3949389 0.4035041 0.4896933 0.6027626 0.6764873 0.6921108 0.7737986 0.8397995 0.8714298 0.8966108 0.9335531 0.9916503 1.0129072 1.0269137 1.1180962 1.1385394 1.1426501 1.1999438 1.2946692 1.3388630 1.3611133 1.4433830 1.5104341 1.5612635 1.5912331 1.6596519 1.6832606 1.7137034 1.7312589 1.7543177 1.7846047 1.8121282 1.8148580 1.8682379 1.8866886 1.9103663 1.9762627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1453.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 338.195 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.03846 0.30769 0.14286 171 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5962046 -3.5955704 -3.5932655 -3.5926377 -3.5867532 -3.5861147 -3.4737558 -3.4735981 -2.2206872 -2.2205857 -2.2200484 -2.2200290 -2.2199986 -2.2199535 -2.2199251 -2.2198639 -2.2189241 -2.2189115 -1.4123536 -1.4116809 -1.4112191 -1.4103087 -1.4094115 -1.4086961 -0.4863725 -0.4304814 0.0203254 0.0359748 0.0665727 0.1076842 0.1096594 0.1514650 0.1709543 0.2306167 0.2517725 0.2550063 0.2566675 0.2581870 0.3533602 0.3974141 0.4093658 0.4883325 0.5828770 0.6786676 0.7126783 0.7567800 0.8433334 0.8645009 0.9091728 0.9306099 0.9932250 1.0066361 1.0346173 1.1158746 1.1506185 1.1676541 1.1891087 1.2654105 1.3288234 1.3713483 1.4412518 1.5266186 1.5532258 1.5934305 1.6435498 1.6672328 1.7231792 1.7362438 1.7604655 1.7748763 1.7962087 1.8411830 1.8453307 1.8890015 1.9106563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1574.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1049.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 284.695 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.03846 0.30769 0.21429 172 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5962047 -3.5955705 -3.5932653 -3.5926369 -3.5867541 -3.5861145 -3.4737554 -3.4735984 -2.2206859 -2.2205845 -2.2200449 -2.2200242 -2.2199950 -2.2199451 -2.2199208 -2.2198617 -2.2189253 -2.2189214 -1.4123573 -1.4116832 -1.4112191 -1.4103085 -1.4094028 -1.4086999 -0.4855316 -0.4314405 0.0177825 0.0315701 0.0738103 0.1075316 0.1105089 0.1516495 0.1709343 0.2296329 0.2521838 0.2556587 0.2568315 0.2582437 0.3529128 0.3989179 0.4162860 0.4866788 0.5648737 0.6778304 0.7343986 0.7366101 0.8477567 0.8607649 0.9161501 0.9295677 0.9870550 1.0142827 1.0431098 1.1165027 1.1581493 1.1853581 1.1948178 1.2411559 1.2997760 1.3874550 1.4506215 1.4959111 1.5600224 1.6013894 1.6375124 1.6846192 1.6962082 1.7150994 1.7579879 1.7731466 1.8143943 1.8328989 1.8605228 1.8812917 1.9361730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1166.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 291.032 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.000 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 0.03846 0.30769 0.28571 173 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5962046 -3.5955704 -3.5932651 -3.5926370 -3.5867532 -3.5861148 -3.4737550 -3.4735989 -2.2206708 -2.2205813 -2.2200461 -2.2200251 -2.2199659 -2.2199394 -2.2199059 -2.2198718 -2.2189194 -2.2188915 -1.4123612 -1.4116856 -1.4112192 -1.4103086 -1.4093928 -1.4087038 -0.4845616 -0.4325421 0.0157906 0.0272277 0.0806065 0.1074147 0.1112599 0.1518489 0.1709071 0.2287246 0.2524596 0.2559504 0.2572005 0.2583112 0.3557762 0.4000934 0.4189729 0.4856622 0.5536664 0.6722195 0.7193948 0.7510660 0.8523155 0.8630687 0.9106865 0.9364468 0.9814425 1.0309048 1.0465352 1.1191950 1.1534141 1.1870643 1.2012792 1.2556651 1.2726214 1.3886887 1.4574921 1.4748082 1.5357722 1.6184011 1.6452999 1.6687382 1.6968399 1.7072505 1.7591199 1.7730331 1.7972008 1.8437987 1.8630513 1.9006441 1.9749275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 875.272 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 201.535 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 3.0 K= 0.03846 0.30769 0.35714 174 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5962052 -3.5955704 -3.5932655 -3.5926369 -3.5867536 -3.5861154 -3.4737546 -3.4735992 -2.2206713 -2.2205785 -2.2200492 -2.2200238 -2.2199743 -2.2199575 -2.2199164 -2.2198772 -2.2189335 -2.2188966 -1.4123647 -1.4116879 -1.4112191 -1.4103088 -1.4093841 -1.4087083 -0.4836508 -0.4335722 0.0148403 0.0231771 0.0861646 0.1073400 0.1117471 0.1520285 0.1708802 0.2280327 0.2526468 0.2559515 0.2575002 0.2583756 0.3621503 0.4010420 0.4146664 0.4855682 0.5514572 0.6593343 0.7109325 0.7597309 0.8570116 0.8708604 0.9026504 0.9429488 0.9807063 1.0410846 1.0532431 1.1177245 1.1454162 1.1789477 1.2013959 1.2648336 1.2934952 1.3749862 1.4284789 1.4840947 1.5202909 1.6163225 1.6410958 1.6603120 1.6968499 1.7275530 1.7581198 1.7626514 1.7987653 1.8396596 1.8663110 1.9476128 1.9867903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.6 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1799.681 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 804.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 191.601 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.6, HORB = 0.0, DIAG = 3.2 K= 0.03846 0.30769 0.42857 175 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5962052 -3.5955706 -3.5932650 -3.5926367 -3.5867536 -3.5861166 -3.4737544 -3.4735995 -2.2206688 -2.2205787 -2.2200472 -2.2200258 -2.2199691 -2.2199553 -2.2199150 -2.2198837 -2.2189415 -2.2189063 -1.4123672 -1.4116895 -1.4112192 -1.4103088 -1.4093780 -1.4087111 -0.4829977 -0.4343080 0.0150787 0.0197525 0.0898400 0.1073169 0.1119470 0.1521515 0.1708644 0.2276223 0.2527637 0.2558727 0.2576199 0.2584131 0.3708618 0.4014680 0.4057576 0.4856345 0.5557555 0.6446501 0.7087074 0.7625837 0.8632311 0.8749757 0.8987379 0.9469377 0.9844736 1.0316207 1.0763273 1.1120221 1.1330008 1.1698002 1.2035814 1.2759396 1.3242220 1.3689177 1.4006392 1.4556235 1.5395836 1.6065635 1.6346166 1.6677194 1.6943856 1.7169793 1.7588471 1.7665808 1.8073393 1.8620953 1.8696654 1.9529868 1.9795314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2509.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1710.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 563.846 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.03846 0.30769 0.50000 176 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5962050 -3.5955704 -3.5932650 -3.5926365 -3.5867540 -3.5861165 -3.4737543 -3.4735996 -2.2206641 -2.2205781 -2.2200388 -2.2200247 -2.2199651 -2.2199514 -2.2199053 -2.2198871 -2.2189574 -2.2188996 -1.4123676 -1.4116898 -1.4112192 -1.4103090 -1.4093758 -1.4087123 -0.4827597 -0.4345757 0.0158950 0.0178440 0.0911328 0.1073200 0.1119826 0.1521939 0.1708594 0.2274862 0.2528087 0.2558283 0.2576452 0.2584237 0.3765413 0.3988009 0.4024962 0.4856152 0.5589617 0.6379331 0.7084338 0.7630439 0.8699109 0.8707852 0.8992321 0.9483513 0.9876722 1.0258317 1.0912374 1.1052794 1.1296188 1.1579094 1.2124158 1.2773726 1.3483639 1.3533631 1.4159625 1.4170582 1.5631583 1.5796971 1.6633133 1.6668061 1.6850744 1.6918128 1.7615493 1.7902353 1.7984461 1.8689330 1.8858735 1.9400995 1.9624456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2498.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1292.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 624.676 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.233 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.2 K= 0.03846 0.34615 0.00000 177 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959643 -3.5952821 -3.5935589 -3.5928826 -3.5866940 -3.5861718 -3.4737393 -3.4736097 -2.2206597 -2.2205874 -2.2200512 -2.2200332 -2.2199956 -2.2199948 -2.2199026 -2.2198715 -2.2189123 -2.2189109 -1.4124299 -1.4118756 -1.4111222 -1.4103778 -1.4093196 -1.4087188 -0.4785194 -0.4305280 0.0205262 0.0311554 0.0625486 0.1093531 0.1109052 0.1462087 0.1783760 0.2280458 0.2481251 0.2491030 0.2511259 0.2526162 0.3499462 0.3839345 0.4102595 0.4849781 0.6279618 0.6755785 0.6902297 0.7707107 0.8373266 0.8747426 0.8794372 0.9219811 0.9875121 1.0260717 1.0583772 1.1067056 1.1381971 1.1646285 1.1777505 1.2998785 1.3495430 1.4000744 1.4474374 1.5410251 1.5504260 1.5952738 1.6519344 1.6568064 1.7148274 1.7216415 1.7243195 1.7591107 1.8127514 1.8458793 1.9047036 1.9434370 1.9485030 1.9543680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2467.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1057.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 368.305 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.499 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.03846 0.34615 0.07143 178 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5959637 -3.5952820 -3.5935591 -3.5928824 -3.5866937 -3.5861714 -3.4737393 -3.4736097 -2.2206601 -2.2205819 -2.2200544 -2.2200269 -2.2199875 -2.2199630 -2.2199174 -2.2198557 -2.2189187 -2.2189016 -1.4124304 -1.4118761 -1.4111224 -1.4103777 -1.4093176 -1.4087191 -0.4783432 -0.4307033 0.0195307 0.0295796 0.0650836 0.1095087 0.1109773 0.1462511 0.1783698 0.2278292 0.2476885 0.2493868 0.2512807 0.2526996 0.3493793 0.3871656 0.4105819 0.4846034 0.6143343 0.6820559 0.6968817 0.7632910 0.8374395 0.8695237 0.8901610 0.9226688 0.9893921 1.0205325 1.0607495 1.1123672 1.1421844 1.1640667 1.1768031 1.2953383 1.3463912 1.3940525 1.4480257 1.5381040 1.5606815 1.5808509 1.6452096 1.6779627 1.6988391 1.7176968 1.7483824 1.7754698 1.8104680 1.8227390 1.8902345 1.9206078 1.9521278 1.9963916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1682.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 508.792 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.03846 0.34615 0.14286 179 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5959637 -3.5952817 -3.5935590 -3.5928825 -3.5866936 -3.5861711 -3.4737390 -3.4736100 -2.2206607 -2.2205820 -2.2200501 -2.2200304 -2.2199913 -2.2199586 -2.2199117 -2.2198686 -2.2189177 -2.2189103 -1.4124331 -1.4118780 -1.4111225 -1.4103779 -1.4093123 -1.4087207 -0.4778426 -0.4312022 0.0169039 0.0260564 0.0711771 0.1097999 0.1112635 0.1463625 0.1783548 0.2272469 0.2470691 0.2496369 0.2515766 0.2529038 0.3491780 0.3948405 0.4116449 0.4835604 0.5904542 0.6827439 0.7170224 0.7465768 0.8397264 0.8643347 0.9036935 0.9264177 0.9960409 1.0100437 1.0660915 1.1261599 1.1432392 1.1587468 1.1898852 1.2753277 1.3365735 1.3925430 1.4426516 1.5172523 1.5658521 1.5991733 1.6243713 1.6858042 1.7175085 1.7435205 1.7487199 1.7665316 1.8016538 1.8298741 1.8552717 1.9172823 1.9388507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1616.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 500.599 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.03846 0.34615 0.21429 180 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5959637 -3.5952816 -3.5935591 -3.5928822 -3.5866947 -3.5861709 -3.4737387 -3.4736103 -2.2206515 -2.2205817 -2.2200606 -2.2200331 -2.2199998 -2.2199497 -2.2199110 -2.2198650 -2.2189238 -2.2189149 -1.4124371 -1.4118808 -1.4111226 -1.4103778 -1.4093042 -1.4087228 -0.4770983 -0.4319439 0.0136138 0.0220053 0.0785768 0.1099667 0.1117825 0.1465272 0.1783310 0.2264797 0.2466103 0.2497142 0.2517765 0.2530243 0.3514869 0.4028955 0.4138623 0.4821482 0.5677765 0.6770990 0.7250336 0.7410787 0.8450691 0.8617277 0.9045735 0.9400503 0.9966328 1.0137932 1.0719188 1.1305104 1.1397312 1.1656851 1.2133869 1.2498134 1.3095028 1.4081125 1.4318182 1.4818834 1.5714534 1.6040923 1.6453138 1.6955032 1.7095749 1.7300283 1.7484035 1.7847522 1.8011669 1.8238066 1.8673500 1.8959191 1.9439446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1084.123 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 571.476 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.3, HORB = 0.0, DIAG = 1.3 K= 0.03846 0.34615 0.28571 181 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5959637 -3.5952811 -3.5935591 -3.5928816 -3.5866939 -3.5861717 -3.4737384 -3.4736106 -2.2206431 -2.2205806 -2.2200489 -2.2200293 -2.2199914 -2.2199465 -2.2199038 -2.2198650 -2.2189169 -2.2189085 -1.4124414 -1.4118838 -1.4111227 -1.4103777 -1.4092952 -1.4087252 -0.4762409 -0.4327996 0.0106945 0.0179695 0.0858374 0.1100194 0.1122496 0.1467115 0.1783085 0.2257250 0.2463455 0.2496905 0.2518746 0.2528640 0.3572927 0.4075926 0.4168251 0.4810422 0.5506153 0.6628585 0.7168916 0.7528500 0.8494312 0.8664514 0.8991313 0.9548611 0.9924538 1.0335129 1.0728956 1.1173463 1.1499914 1.1814972 1.2079168 1.2599694 1.2779581 1.3920167 1.4493493 1.4517256 1.5572279 1.6200928 1.6695451 1.6747021 1.7095977 1.7326128 1.7406977 1.7684934 1.8164049 1.8406352 1.8603493 1.9112820 1.9695189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) : 1.0 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1529.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 344.659 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.410 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.03846 0.34615 0.35714 182 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5959637 -3.5952813 -3.5935590 -3.5928814 -3.5866935 -3.5861718 -3.4737381 -3.4736109 -2.2206359 -2.2205757 -2.2200520 -2.2200308 -2.2199739 -2.2199585 -2.2198991 -2.2198659 -2.2189274 -2.2188900 -1.4124451 -1.4118864 -1.4111225 -1.4103778 -1.4092868 -1.4087277 -0.4754368 -0.4336025 0.0087965 0.0142842 0.0920067 0.1100661 0.1123505 0.1468793 0.1782837 0.2251190 0.2462349 0.2495980 0.2518726 0.2525347 0.3665546 0.4089072 0.4163857 0.4809569 0.5419171 0.6433015 0.7146008 0.7589393 0.8517219 0.8722305 0.8993516 0.9631451 0.9960831 1.0530899 1.0676721 1.1102969 1.1644987 1.1715402 1.2079957 1.2504327 1.2917267 1.3684482 1.4154193 1.4778540 1.5509832 1.6130491 1.6627968 1.6853124 1.7109306 1.7201610 1.7422685 1.7689871 1.7988853 1.8513740 1.8999142 1.9372383 1.9942110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1106.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 240.107 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.5 K= 0.03846 0.34615 0.42857 183 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5959644 -3.5952814 -3.5935594 -3.5928823 -3.5866941 -3.5861723 -3.4737379 -3.4736112 -2.2206492 -2.2205814 -2.2200615 -2.2200375 -2.2199755 -2.2199709 -2.2199052 -2.2198810 -2.2189388 -2.2188940 -1.4124480 -1.4118883 -1.4111228 -1.4103780 -1.4092814 -1.4087297 -0.4748614 -0.4341780 0.0081705 0.0113226 0.0962865 0.1101868 0.1120315 0.1469928 0.1782631 0.2247369 0.2462109 0.2494702 0.2517391 0.2523204 0.3783700 0.4047340 0.4137176 0.4814537 0.5413035 0.6260436 0.7148527 0.7607527 0.8553826 0.8683010 0.9087023 0.9665295 1.0065683 1.0411815 1.0878801 1.1075163 1.1482365 1.1864005 1.1955423 1.2528964 1.3045651 1.3557386 1.4015405 1.4689472 1.5643829 1.6219430 1.6403633 1.6798064 1.6930918 1.7265673 1.7469475 1.7623029 1.8034862 1.8859405 1.9135033 1.9734422 1.9793553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 949.093 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 223.316 Mflops Seclr4(Backtransform (CPU)) : 0.040 241.652 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.03846 0.34615 0.50000 184 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959642 -3.5952817 -3.5935586 -3.5928819 -3.5866943 -3.5861721 -3.4737378 -3.4736112 -2.2206250 -2.2205759 -2.2200541 -2.2200256 -2.2199629 -2.2199578 -2.2199060 -2.2198796 -2.2189076 -2.2189039 -1.4124487 -1.4118890 -1.4111228 -1.4103777 -1.4092792 -1.4087301 -0.4746518 -0.4343876 0.0084465 0.0098125 0.0978637 0.1103085 0.1117459 0.1470357 0.1782591 0.2246118 0.2462198 0.2494117 0.2516493 0.2522770 0.3882138 0.3965869 0.4133159 0.4816750 0.5427326 0.6187870 0.7151934 0.7609904 0.8596845 0.8629797 0.9136241 0.9677981 1.0195693 1.0248909 1.1021316 1.1096105 1.1341851 1.1834278 1.2013749 1.2507963 1.3229487 1.3306031 1.4287933 1.4354322 1.5931237 1.6079186 1.6374111 1.6705021 1.6858473 1.7307970 1.7456075 1.7561741 1.8173569 1.9091199 1.9151660 1.9578606 1.9828938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1799.681 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 969.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 237.694 Mflops Seclr4(Backtransform (CPU)) : 0.750 13.068 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.1, HORB = 0.0, DIAG = 3.3 K= 0.03846 0.38462 0.00000 185 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5957009 -3.5949807 -3.5938657 -3.5931497 -3.5866309 -3.5862326 -3.4737219 -3.4736230 -2.2206556 -2.2205940 -2.2200627 -2.2200419 -2.2200067 -2.2200044 -2.2199038 -2.2198760 -2.2189160 -2.2189123 -1.4124815 -1.4120552 -1.4110230 -1.4104547 -1.4092205 -1.4087581 -0.4698244 -0.4325664 0.0150955 0.0209327 0.0721763 0.1104862 0.1141871 0.1410726 0.1861927 0.2245494 0.2412380 0.2431605 0.2487146 0.2492772 0.3457389 0.3731129 0.4209551 0.4785165 0.6428694 0.6808384 0.6968374 0.7592839 0.8287722 0.8580480 0.8833198 0.9115617 0.9841808 1.0340390 1.0805864 1.1071340 1.1541676 1.1585834 1.2077932 1.2793785 1.3725852 1.4271183 1.4558841 1.5444501 1.5742999 1.5836525 1.5984030 1.6299629 1.6923390 1.6926543 1.7114790 1.7747038 1.8637767 1.8756196 1.9244733 1.9576130 1.9668555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.7 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2540.521 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1058.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 283.857 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.516 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.03846 0.38462 0.07143 186 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5957008 -3.5949808 -3.5938661 -3.5931497 -3.5866311 -3.5862326 -3.4737219 -3.4736231 -2.2206562 -2.2205967 -2.2200649 -2.2200506 -2.2200130 -2.2199996 -2.2199072 -2.2198817 -2.2189282 -2.2189141 -1.4124825 -1.4120561 -1.4110231 -1.4104548 -1.4092189 -1.4087583 -0.4696757 -0.4326874 0.0141391 0.0197213 0.0741681 0.1107643 0.1142146 0.1411069 0.1861873 0.2244421 0.2410667 0.2431899 0.2481782 0.2496666 0.3459437 0.3762568 0.4211832 0.4782763 0.6272218 0.6862326 0.7038956 0.7523870 0.8287894 0.8646740 0.8837829 0.9124188 0.9872953 1.0288038 1.0849842 1.1104278 1.1492458 1.1629701 1.2096337 1.2822417 1.3612914 1.4169257 1.4593232 1.5311795 1.5685217 1.5820706 1.6085768 1.6505382 1.6711638 1.7002637 1.7447489 1.7778896 1.8438940 1.8599771 1.9158324 1.9511829 1.9803522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3097.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1061.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 361.747 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.101 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.03846 0.38462 0.14286 187 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5957005 -3.5949804 -3.5938654 -3.5931494 -3.5866307 -3.5862317 -3.4737217 -3.4736232 -2.2206451 -2.2205897 -2.2200644 -2.2200460 -2.2200019 -2.2199689 -2.2199127 -2.2198692 -2.2189178 -2.2189101 -1.4124849 -1.4120578 -1.4110228 -1.4104547 -1.4092140 -1.4087585 -0.4692527 -0.4330321 0.0115266 0.0167616 0.0793079 0.1114550 0.1143312 0.1412082 0.1861765 0.2241529 0.2406428 0.2432499 0.2475304 0.2498495 0.3476334 0.3842655 0.4218492 0.4775982 0.6008565 0.6823749 0.7198931 0.7413342 0.8332207 0.8661540 0.8923723 0.9171208 0.9969601 1.0181670 1.0943912 1.1181227 1.1391840 1.1707843 1.2192903 1.2793225 1.3427928 1.3995351 1.4507549 1.4993778 1.5713124 1.5949479 1.6123944 1.6521663 1.7114928 1.7162343 1.7622139 1.7958521 1.8038094 1.8472087 1.8893415 1.9461120 1.9688656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1762.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1156.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 200.621 Mflops Seclr4(Backtransform (CPU)) : 0.040 241.652 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.9 K= 0.03846 0.38462 0.21429 188 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5957002 -3.5949801 -3.5938651 -3.5931492 -3.5866315 -3.5862317 -3.4737215 -3.4736234 -2.2206338 -2.2205826 -2.2200654 -2.2200428 -2.2199984 -2.2199637 -2.2199073 -2.2198691 -2.2189258 -2.2189093 -1.4124888 -1.4120610 -1.4110227 -1.4104545 -1.4092069 -1.4087593 -0.4686252 -0.4335474 0.0080625 0.0130992 0.0859722 0.1121854 0.1145836 0.1413595 0.1861549 0.2237424 0.2401302 0.2432919 0.2470376 0.2495056 0.3522512 0.3944208 0.4229040 0.4766264 0.5749892 0.6680048 0.7214881 0.7463562 0.8420977 0.8636305 0.8935631 0.9351605 1.0020167 1.0197538 1.0956993 1.1309396 1.1355675 1.1730437 1.2412869 1.2597103 1.3189484 1.4017549 1.4209172 1.4705862 1.5657599 1.6097944 1.6258999 1.6673326 1.7242062 1.7382603 1.7708858 1.7855750 1.8038142 1.8619765 1.8743735 1.9094346 1.9713399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1365.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 737.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.110 158.029 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.7 K= 0.03846 0.38462 0.28571 189 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5957000 -3.5949800 -3.5938650 -3.5931493 -3.5866308 -3.5862325 -3.4737212 -3.4736237 -2.2206200 -2.2205849 -2.2200671 -2.2200440 -2.2199999 -2.2199604 -2.2199016 -2.2198669 -2.2189143 -2.2189079 -1.4124933 -1.4120646 -1.4110229 -1.4104545 -1.4091990 -1.4087600 -0.4679038 -0.4341448 0.0047633 0.0093552 0.0927916 0.1126561 0.1149012 0.1415336 0.1861309 0.2233062 0.2396807 0.2432967 0.2467083 0.2487437 0.3602783 0.4036746 0.4241473 0.4757295 0.5532180 0.6462548 0.7200198 0.7548067 0.8468232 0.8670257 0.8927941 0.9563832 0.9972846 1.0408866 1.0861846 1.1344167 1.1511589 1.1739296 1.2338346 1.2725733 1.2847779 1.3811773 1.4284691 1.4397811 1.5711866 1.6078257 1.6277635 1.6897795 1.7024512 1.7482306 1.7697590 1.7978622 1.8346332 1.8592172 1.8686489 1.9152083 1.9807867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1365.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 708.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.680 183.384 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.6, HORB = 0.0, DIAG = 3.3 K= 0.03846 0.38462 0.35714 190 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5957004 -3.5949798 -3.5938649 -3.5931494 -3.5866303 -3.5862324 -3.4737210 -3.4736239 -2.2206144 -2.2205855 -2.2200727 -2.2200434 -2.2199797 -2.2199499 -2.2199003 -2.2198744 -2.2189143 -2.2188913 -1.4124973 -1.4120676 -1.4110229 -1.4104547 -1.4091913 -1.4087606 -0.4672288 -0.4347085 0.0023553 0.0059752 0.0987734 0.1129105 0.1149461 0.1416963 0.1861078 0.2229365 0.2393619 0.2432627 0.2464924 0.2478717 0.3713314 0.4086360 0.4248092 0.4755462 0.5385547 0.6234338 0.7208284 0.7588978 0.8470543 0.8655613 0.9044596 0.9700506 1.0006491 1.0583071 1.0812981 1.1329262 1.1640278 1.1753738 1.2268406 1.2503503 1.2901883 1.3574380 1.4044696 1.4638863 1.5821633 1.5885051 1.6146668 1.6842849 1.7028070 1.7460964 1.7847788 1.8067705 1.8226098 1.8817085 1.8929488 1.9520676 1.9942784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 774.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.300 215.475 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.101 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 2.8 K= 0.03846 0.38462 0.42857 191 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5957004 -3.5949797 -3.5938653 -3.5931489 -3.5866308 -3.5862328 -3.4737208 -3.4736241 -2.2206131 -2.2205803 -2.2200720 -2.2200491 -2.2199732 -2.2199693 -2.2198985 -2.2198800 -2.2189320 -2.2188934 -1.4124999 -1.4120697 -1.4110229 -1.4104547 -1.4091865 -1.4087616 -0.4667463 -0.4351142 0.0011701 0.0033959 0.1030932 0.1131650 0.1144680 0.1418142 0.1860924 0.2226914 0.2391908 0.2432040 0.2463340 0.2472327 0.3843209 0.4065538 0.4243520 0.4761892 0.5324911 0.6051342 0.7221895 0.7601277 0.8483169 0.8594501 0.9185390 0.9762773 1.0124334 1.0473949 1.1037389 1.1292326 1.1606410 1.1765654 1.2278853 1.2379320 1.2864550 1.3349848 1.4108389 1.4737644 1.5732161 1.5949953 1.6072337 1.6546157 1.6964931 1.7742968 1.7793759 1.7969369 1.8273621 1.9129757 1.9409553 1.9723693 1.9964087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 768.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.080 162.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 3.7 K= 0.03846 0.38462 0.50000 192 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5957008 -3.5949801 -3.5938657 -3.5931492 -3.5866313 -3.5862329 -3.4737207 -3.4736242 -2.2206218 -2.2205830 -2.2200744 -2.2200536 -2.2199832 -2.2199668 -2.2199101 -2.2198781 -2.2189141 -2.2189077 -1.4125012 -1.4120706 -1.4110233 -1.4104545 -1.4091849 -1.4087618 -0.4665713 -0.4352623 0.0010159 0.0022477 0.1047622 0.1135978 0.1137781 0.1418573 0.1860836 0.2226048 0.2391380 0.2431703 0.2462574 0.2470183 0.3966716 0.3977843 0.4240508 0.4766016 0.5317249 0.5976896 0.7228078 0.7602927 0.8502744 0.8554875 0.9239946 0.9787701 1.0281076 1.0296660 1.1253949 1.1259649 1.1469394 1.1776341 1.2285245 1.2353180 1.2968552 1.3093826 1.4422161 1.4492416 1.5909308 1.5941737 1.6070449 1.6225482 1.7063845 1.7611596 1.7839188 1.7981398 1.8397750 1.9349983 1.9565703 1.9756849 1.9851988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1399.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 726.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.810 104.763 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.029 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 5.5 K= 0.03846 0.42308 0.00000 193 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5954180 -3.5946708 -3.5941797 -3.5934345 -3.5865654 -3.5862962 -3.4737043 -3.4736375 -2.2206194 -2.2205947 -2.2200643 -2.2200633 -2.2200218 -2.2200039 -2.2198894 -2.2198893 -2.2189164 -2.2189052 -1.4124998 -1.4122108 -1.4109219 -1.4105386 -1.4091242 -1.4088103 -0.4613668 -0.4358770 0.0100153 0.0129632 0.0829129 0.1102182 0.1178600 0.1359751 0.1942788 0.2210589 0.2347439 0.2373141 0.2462165 0.2476592 0.3443736 0.3633414 0.4317914 0.4708785 0.6575706 0.6854687 0.7044012 0.7472578 0.8193131 0.8412635 0.8879330 0.9036145 0.9869696 1.0446330 1.0564773 1.1173920 1.1636837 1.1926538 1.2493146 1.2594601 1.3924598 1.4438104 1.4621158 1.5124456 1.5381589 1.5896199 1.5972922 1.6379007 1.6548328 1.6709611 1.6870839 1.8340707 1.8904552 1.9110762 1.9254246 1.9443025 1.9927696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1574.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1145.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 327.215 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.350 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.03846 0.42308 0.07143 194 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5954179 -3.5946704 -3.5941797 -3.5934348 -3.5865655 -3.5862963 -3.4737043 -3.4736376 -2.2206135 -2.2205951 -2.2200730 -2.2200631 -2.2200158 -2.2200102 -2.2199069 -2.2198845 -2.2189232 -2.2189089 -1.4125009 -1.4122115 -1.4109219 -1.4105384 -1.4091229 -1.4088100 -0.4612505 -0.4359434 0.0090858 0.0119442 0.0844951 0.1106661 0.1178747 0.1360053 0.1942730 0.2210442 0.2346374 0.2373304 0.2457372 0.2476504 0.3452736 0.3662262 0.4319715 0.4707602 0.6411618 0.6863564 0.7120272 0.7429430 0.8211817 0.8512072 0.8850656 0.9037026 0.9913579 1.0396387 1.0617490 1.1132863 1.1688480 1.1938324 1.2500545 1.2648923 1.3790469 1.4297203 1.4661157 1.5001145 1.5306917 1.5823559 1.6181796 1.6473975 1.6510950 1.6705761 1.7237264 1.8324751 1.8647070 1.8971385 1.9254430 1.9418313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 957.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 314.977 Mflops Seclr4(Backtransform (CPU)) : 0.040 243.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.03846 0.42308 0.14286 195 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5954178 -3.5946702 -3.5941793 -3.5934346 -3.5865650 -3.5862958 -3.4737041 -3.4736377 -2.2206090 -2.2205889 -2.2200717 -2.2200563 -2.2200161 -2.2199862 -2.2199061 -2.2198853 -2.2189202 -2.2189045 -1.4125034 -1.4122137 -1.4109218 -1.4105384 -1.4091188 -1.4088094 -0.4609205 -0.4361342 0.0065277 0.0093330 0.0887015 0.1118317 0.1179333 0.1360934 0.1942629 0.2210089 0.2343374 0.2373735 0.2447697 0.2472758 0.3486109 0.3738785 0.4324953 0.4704246 0.6137489 0.6742873 0.7229271 0.7408538 0.8301156 0.8642357 0.8840740 0.9055874 1.0033542 1.0290852 1.0747360 1.1043354 1.1789195 1.1973420 1.2529023 1.2757707 1.3540340 1.4029320 1.4503811 1.4808703 1.5157411 1.5860724 1.6275884 1.6514386 1.6915927 1.7076228 1.7680394 1.8023446 1.8470190 1.8623649 1.9297715 1.9342897 1.9938057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1542.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1057.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 310.395 Mflops Seclr4(Backtransform (CPU)) : 0.040 241.652 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.03846 0.42308 0.21429 196 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5954180 -3.5946702 -3.5941784 -3.5934343 -3.5865659 -3.5862968 -3.4737040 -3.4736378 -2.2206012 -2.2205821 -2.2200730 -2.2200521 -2.2200128 -2.2199772 -2.2199061 -2.2198690 -2.2189283 -2.2189059 -1.4125074 -1.4122171 -1.4109216 -1.4105382 -1.4091128 -1.4088087 -0.4604321 -0.4364214 0.0030608 0.0059346 0.0943470 0.1132825 0.1180552 0.1362334 0.1942486 0.2209574 0.2339021 0.2374252 0.2437655 0.2463674 0.3551284 0.3843608 0.4332904 0.4699319 0.5860417 0.6522707 0.7250936 0.7479410 0.8426681 0.8644259 0.8863005 0.9223498 1.0097550 1.0304905 1.0786780 1.1092608 1.1852553 1.1967006 1.2614418 1.2799113 1.3283410 1.3872054 1.4143638 1.4589334 1.5091303 1.5772473 1.6553583 1.6697633 1.7399881 1.7462913 1.7553818 1.7948079 1.8337561 1.8608076 1.9209178 1.9456863 1.9560406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1039.984 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 232.213 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.967 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.6 K= 0.03846 0.42308 0.28571 197 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5954173 -3.5946702 -3.5941783 -3.5934339 -3.5865649 -3.5862964 -3.4737038 -3.4736380 -2.2206010 -2.2205788 -2.2200693 -2.2200505 -2.2199935 -2.2199626 -2.2198890 -2.2198663 -2.2189129 -2.2189037 -1.4125117 -1.4122208 -1.4109217 -1.4105382 -1.4091059 -1.4088076 -0.4598725 -0.4367577 -0.0003739 0.0023900 0.1002557 0.1145447 0.1182310 0.1364063 0.1942316 0.2209051 0.2334273 0.2374656 0.2429485 0.2451532 0.3648004 0.3954476 0.4342043 0.4694481 0.5611945 0.6268710 0.7265101 0.7538101 0.8463480 0.8634351 0.8945687 0.9468575 1.0039660 1.0496279 1.0731322 1.1325930 1.1831769 1.1885780 1.2571563 1.2886419 1.3016429 1.3668366 1.4128135 1.4276601 1.5147693 1.5662816 1.6509799 1.7056971 1.7241566 1.7426350 1.7974244 1.8075950 1.8465599 1.8940129 1.9063408 1.9240873 1.9642024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1228.673 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1023.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 231.825 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 1.6, HNS = 2.8, HORB = 0.0, DIAG = 2.6 K= 0.03846 0.42308 0.35714 198 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5954174 -3.5946700 -3.5941791 -3.5934342 -3.5865645 -3.5862961 -3.4737036 -3.4736382 -2.2206098 -2.2205827 -2.2200765 -2.2200578 -2.2199852 -2.2199667 -2.2198939 -2.2198681 -2.2189131 -2.2188882 -1.4125158 -1.4122241 -1.4109219 -1.4105384 -1.4090997 -1.4088069 -0.4593509 -0.4370785 -0.0030550 -0.0007682 0.1054939 0.1153572 0.1183139 0.1365789 0.1942112 0.2208603 0.2330029 0.2374826 0.2423830 0.2439467 0.3768456 0.4041352 0.4348748 0.4693343 0.5419429 0.6027770 0.7284982 0.7568069 0.8444861 0.8579567 0.9131498 0.9663580 1.0043241 1.0530813 1.0893763 1.1573503 1.1675827 1.1832003 1.2494937 1.2598513 1.3054992 1.3420489 1.4043604 1.4457545 1.5231618 1.5549983 1.6139243 1.6913941 1.7182811 1.7725181 1.8280640 1.8503494 1.8629316 1.8718708 1.9274673 1.9435821 1.9819087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 990.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 230.194 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.7 K= 0.03846 0.42308 0.42857 199 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5954177 -3.5946695 -3.5941794 -3.5934348 -3.5865655 -3.5862967 -3.4737035 -3.4736383 -2.2206130 -2.2205857 -2.2200788 -2.2200621 -2.2199875 -2.2199774 -2.2198988 -2.2198792 -2.2189315 -2.2189060 -1.4125187 -1.4122266 -1.4109220 -1.4105385 -1.4090956 -1.4088067 -0.4589794 -0.4373111 -0.0045999 -0.0030592 0.1092977 0.1158013 0.1180840 0.1367119 0.1941976 0.2208321 0.2327145 0.2374812 0.2420767 0.2430437 0.3896392 0.4068990 0.4348477 0.4698824 0.5308243 0.5842235 0.7302542 0.7579581 0.8436412 0.8520028 0.9278838 0.9768072 1.0142104 1.0456809 1.1177598 1.1544498 1.1707527 1.1773969 1.2258187 1.2631637 1.2895012 1.3174579 1.4230929 1.4677969 1.5301932 1.5438919 1.5858282 1.6409738 1.7422240 1.8144920 1.8258111 1.8448796 1.8620690 1.9196831 1.9518004 1.9800628 1.9951718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1542.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1028.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 310.395 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.202 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.03846 0.42308 0.50000 200 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5954174 -3.5946692 -3.5941794 -3.5934341 -3.5865654 -3.5862964 -3.4737035 -3.4736383 -2.2205970 -2.2205828 -2.2200678 -2.2200538 -2.2199790 -2.2199716 -2.2199031 -2.2198685 -2.2189085 -2.2189056 -1.4125195 -1.4122274 -1.4109218 -1.4105380 -1.4090940 -1.4088064 -0.4588446 -0.4373962 -0.0050231 -0.0039686 0.1107807 0.1159900 0.1178110 0.1367654 0.1941943 0.2208248 0.2326187 0.2374798 0.2420011 0.2427031 0.3984962 0.4037905 0.4346129 0.4703348 0.5276934 0.5768172 0.7309606 0.7582109 0.8440687 0.8490587 0.9328201 0.9801074 1.0258488 1.0359829 1.1363866 1.1541091 1.1634878 1.1720787 1.2204303 1.2719908 1.2838829 1.2965794 1.4555485 1.4561526 1.5322491 1.5382324 1.5970770 1.6018792 1.7599276 1.8008248 1.8396533 1.8464699 1.8644469 1.9548880 1.9697045 1.9790435 1.9935631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 957.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 314.977 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.03846 0.46154 0.00000 201 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5951197 -3.5944962 -3.5943559 -3.5937340 -3.5864983 -3.5863622 -3.4736868 -3.4736531 -2.2205996 -2.2205818 -2.2200714 -2.2200704 -2.2200169 -2.2200116 -2.2198911 -2.2198882 -2.2189116 -2.2189003 -1.4124824 -1.4123359 -1.4108211 -1.4106280 -1.4090330 -1.4088744 -0.4534698 -0.4405182 0.0066712 0.0078636 0.0931210 0.1074055 0.1219054 0.1310172 0.2024006 0.2165988 0.2304334 0.2326106 0.2450976 0.2461716 0.3456449 0.3553111 0.4424316 0.4621937 0.6709260 0.6862606 0.7133063 0.7352360 0.8146091 0.8268659 0.8914305 0.8980688 0.9967010 1.0319862 1.0608348 1.0977528 1.1873912 1.2328989 1.2449421 1.2871191 1.4038594 1.4345552 1.4557967 1.4964534 1.5165065 1.5679840 1.6012528 1.6243843 1.6540084 1.6548287 1.7162460 1.8433045 1.8898047 1.9261789 1.9329956 1.9801361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1388.168 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1041.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 318.306 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.426 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.03846 0.46154 0.07143 202 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5951196 -3.5944962 -3.5943562 -3.5937340 -3.5864983 -3.5863623 -3.4736867 -3.4736531 -2.2206015 -2.2205872 -2.2200719 -2.2200696 -2.2200159 -2.2200113 -2.2199008 -2.2198852 -2.2189195 -2.2189080 -1.4124833 -1.4123369 -1.4108212 -1.4106281 -1.4090319 -1.4088738 -0.4533916 -0.4405324 0.0057576 0.0069336 0.0943627 0.1080715 0.1219183 0.1310405 0.2023994 0.2166163 0.2303782 0.2326212 0.2446433 0.2459322 0.3471603 0.3578208 0.4425636 0.4621794 0.6555339 0.6803547 0.7204193 0.7354849 0.8193473 0.8364857 0.8881790 0.8969363 1.0018985 1.0369155 1.0563813 1.0927888 1.1945978 1.2368341 1.2476050 1.2866001 1.3939412 1.4311916 1.4427259 1.4775858 1.5154745 1.5684792 1.6021804 1.6278599 1.6635291 1.6912602 1.7240963 1.8434729 1.8762715 1.9035732 1.9186540 1.9815311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1555.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 811.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 231.472 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.7 K= 0.03846 0.46154 0.14286 203 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5951200 -3.5944959 -3.5943562 -3.5937335 -3.5864979 -3.5863620 -3.4736867 -3.4736532 -2.2205983 -2.2205828 -2.2200735 -2.2200672 -2.2200186 -2.2200060 -2.2198991 -2.2198918 -2.2189170 -2.2189071 -1.4124860 -1.4123394 -1.4108211 -1.4106282 -1.4090286 -1.4088723 -0.4531705 -0.4405747 0.0032576 0.0044755 0.0977041 0.1098574 0.1219617 0.1311122 0.2023970 0.2166679 0.2302207 0.2326531 0.2435558 0.2451368 0.3519148 0.3647568 0.4429413 0.4621351 0.6285457 0.6604237 0.7284115 0.7392407 0.8333847 0.8545587 0.8836220 0.8954570 1.0150527 1.0407130 1.0557333 1.0828651 1.2100013 1.2377894 1.2588131 1.2890458 1.3717664 1.4006194 1.4420853 1.4446971 1.4928562 1.5476905 1.6310077 1.6659784 1.6948753 1.7330798 1.7513977 1.8165380 1.8519543 1.8715282 1.9132236 1.9786847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1769.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 743.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.090 160.386 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.094 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 3.7 K= 0.03846 0.46154 0.21429 204 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5951202 -3.5944957 -3.5943558 -3.5937334 -3.5864980 -3.5863629 -3.4736866 -3.4736533 -2.2205980 -2.2205806 -2.2200741 -2.2200618 -2.2200107 -2.2199898 -2.2198990 -2.2198754 -2.2189149 -2.2189064 -1.4124898 -1.4123430 -1.4108212 -1.4106280 -1.4090238 -1.4088701 -0.4528449 -0.4406410 -0.0001463 0.0011764 0.1022443 0.1122121 0.1220438 0.1312335 0.2023925 0.2167474 0.2299799 0.2326990 0.2422277 0.2438625 0.3599714 0.3748610 0.4435090 0.4620720 0.6001665 0.6343236 0.7317924 0.7451010 0.8474660 0.8611822 0.8865827 0.9075650 1.0212658 1.0422483 1.0616258 1.0873959 1.2169760 1.2324891 1.2685714 1.3041633 1.3435531 1.3721033 1.4116888 1.4492028 1.4586141 1.5258993 1.6764965 1.7087063 1.7247054 1.7635178 1.7748320 1.7813999 1.8210719 1.8839873 1.9166266 1.9734810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1228.673 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 708.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.090 159.051 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 3.7 K= 0.03846 0.46154 0.28571 205 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5951202 -3.5944956 -3.5943560 -3.5937331 -3.5864978 -3.5863627 -3.4736865 -3.4736534 -2.2205993 -2.2205797 -2.2200771 -2.2200653 -2.2199999 -2.2199856 -2.2198856 -2.2198753 -2.2189075 -2.2189012 -1.4124942 -1.4123467 -1.4108212 -1.4106280 -1.4090185 -1.4088677 -0.4524745 -0.4407235 -0.0036064 -0.0022815 0.1070004 0.1145089 0.1221657 0.1314001 0.2023888 0.2168450 0.2296886 0.2327470 0.2409826 0.2424013 0.3708065 0.3865670 0.4441611 0.4620270 0.5735939 0.6074294 0.7343852 0.7493285 0.8483757 0.8577264 0.9033868 0.9321286 1.0148133 1.0442238 1.0754919 1.1117531 1.2035448 1.2205670 1.2772392 1.3071695 1.3269674 1.3485544 1.4055879 1.4276051 1.4563644 1.5086685 1.6839524 1.7264767 1.7310072 1.7603647 1.7822050 1.8264405 1.8489662 1.9085420 1.9240852 1.9587855 1.9751374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1595.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 499.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.03846 0.46154 0.35714 206 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5951195 -3.5944956 -3.5943558 -3.5937332 -3.5864979 -3.5863622 -3.4736864 -3.4736534 -2.2205990 -2.2205801 -2.2200736 -2.2200665 -2.2199858 -2.2199816 -2.2198872 -2.2198762 -2.2189070 -2.2188984 -1.4124980 -1.4123503 -1.4108214 -1.4106281 -1.4090135 -1.4088655 -0.4521313 -0.4408065 -0.0064361 -0.0052984 0.1111455 0.1162554 0.1222930 0.1315913 0.2023867 0.2169468 0.2293990 0.2327906 0.2400245 0.2410570 0.3832181 0.3975826 0.4447072 0.4621348 0.5513970 0.5830826 0.7367765 0.7519208 0.8445344 0.8515810 0.9247487 0.9539854 1.0136134 1.0406919 1.1033935 1.1398319 1.1809944 1.2018789 1.2693143 1.2813605 1.3203590 1.3434270 1.4143956 1.4270663 1.4675757 1.4947596 1.6352472 1.6742306 1.7666172 1.8013613 1.8363131 1.8659381 1.8811763 1.9152980 1.9343478 1.9477531 1.9745915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1733.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1103.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 258.152 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 2.3 K= 0.03846 0.46154 0.42857 207 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5951190 -3.5944955 -3.5943552 -3.5937329 -3.5864974 -3.5863620 -3.4736863 -3.4736535 -2.2205899 -2.2205689 -2.2200689 -2.2200603 -2.2199754 -2.2199543 -2.2198863 -2.2198708 -2.2189020 -2.2188977 -1.4125005 -1.4123527 -1.4108211 -1.4106280 -1.4090099 -1.4088637 -0.4518880 -0.4408693 -0.0082091 -0.0073876 0.1140321 0.1172591 0.1223474 0.1317583 0.2023862 0.2170260 0.2291874 0.2328198 0.2394646 0.2400872 0.3949798 0.4046013 0.4448771 0.4625476 0.5365413 0.5648778 0.7385692 0.7532842 0.8419302 0.8464315 0.9389073 0.9665065 1.0215566 1.0407225 1.1314379 1.1593243 1.1664216 1.1843269 1.2390506 1.2673391 1.3088065 1.3392392 1.4287056 1.4523685 1.4831899 1.4846808 1.5940344 1.6239729 1.7985200 1.8481661 1.8775526 1.8844967 1.8904888 1.9047291 1.9506876 1.9734568 1.9827724 1.9951750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1103.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 319.293 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 1.9 K= 0.03846 0.46154 0.50000 208 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5951188 -3.5944953 -3.5943546 -3.5937335 -3.5864982 -3.5863614 -3.4736863 -3.4736535 -2.2205802 -2.2205708 -2.2200713 -2.2200671 -2.2199730 -2.2199696 -2.2198801 -2.2198780 -2.2189084 -2.2188962 -1.4125014 -1.4123536 -1.4108211 -1.4106279 -1.4090085 -1.4088632 -0.4518000 -0.4408932 -0.0087846 -0.0081583 0.1150964 0.1175656 0.1223421 0.1318260 0.2023831 0.2170564 0.2290996 0.2328356 0.2393062 0.2397120 0.4013560 0.4056226 0.4447982 0.4628758 0.5314141 0.5577617 0.7392466 0.7537000 0.8413001 0.8442641 0.9431956 0.9700807 1.0301200 1.0390719 1.1424126 1.1606214 1.1711991 1.1756715 1.2307104 1.2506263 1.3100261 1.3333381 1.4390808 1.4687514 1.4794905 1.4901491 1.5879626 1.5890723 1.8208037 1.8521552 1.8846763 1.8860977 1.8954076 1.9355887 1.9476541 1.9632350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1542.276 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 357.629 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.860 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.03846 0.50000 0.00000 209 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5948111 -3.5948111 -3.5940424 -3.5940424 -3.5864298 -3.5864298 -3.4736696 -3.4736696 -2.2205892 -2.2205892 -2.2200713 -2.2200713 -2.2200156 -2.2200156 -2.2198748 -2.2198748 -2.2188944 -2.2188944 -1.4124274 -1.4124274 -1.4107227 -1.4107227 -1.4089490 -1.4089490 -0.4464370 -0.4464370 0.0058135 0.0058135 0.1015899 0.1015899 0.1263032 0.1263032 0.2101341 0.2101341 0.2299283 0.2299283 0.2451898 0.2451898 0.3493482 0.3493482 0.4526423 0.4526423 0.6811688 0.6811688 0.7237371 0.7237371 0.8172663 0.8172663 0.8943630 0.8943630 1.0122826 1.0122826 1.0780798 1.0780798 1.2100401 1.2100401 1.2870931 1.2870931 1.4079167 1.4079167 1.4742712 1.4742712 1.5359310 1.5359310 1.6132977 1.6132977 1.6481062 1.6481062 1.7783457 1.7783457 1.9202717 1.9202717 1.9701532 1.9701532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1166.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 309.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.03846 0.50000 0.07143 210 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5948111 -3.5948111 -3.5940425 -3.5940425 -3.5864300 -3.5864300 -3.4736696 -3.4736696 -2.2205900 -2.2205900 -2.2200719 -2.2200719 -2.2200160 -2.2200160 -2.2198904 -2.2198904 -2.2189057 -2.2189057 -1.4124284 -1.4124284 -1.4107227 -1.4107227 -1.4089483 -1.4089483 -0.4464026 -0.4464026 0.0049072 0.0049072 0.1025278 0.1025278 0.1263189 0.1263189 0.2101406 0.2101406 0.2299199 0.2299199 0.2448083 0.2448083 0.3514004 0.3514004 0.4527091 0.4527091 0.6692314 0.6692314 0.7283515 0.7283515 0.8249015 0.8249015 0.8919378 0.8919378 1.0177282 1.0177282 1.0731039 1.0731039 1.2170572 1.2170572 1.2865734 1.2865734 1.4041938 1.4041938 1.4546526 1.4546526 1.5358650 1.5358650 1.6119499 1.6119499 1.6769627 1.6769627 1.7820922 1.7820922 1.8947776 1.8947776 1.9681103 1.9681103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1244.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 529.430 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.03846 0.50000 0.14286 211 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5948109 -3.5948109 -3.5940425 -3.5940425 -3.5864301 -3.5864301 -3.4736696 -3.4736696 -2.2205876 -2.2205876 -2.2200708 -2.2200708 -2.2200119 -2.2200119 -2.2198943 -2.2198943 -2.2189178 -2.2189178 -1.4124310 -1.4124310 -1.4107227 -1.4107227 -1.4089458 -1.4089458 -0.4463059 -0.4463059 0.0024606 0.0024606 0.1050549 0.1050549 0.1263715 0.1263715 0.2101609 0.2101609 0.2298980 0.2298980 0.2437756 0.2437756 0.3573534 0.3573534 0.4529026 0.4529026 0.6444804 0.6444804 0.7346040 0.7346040 0.8425495 0.8425495 0.8880245 0.8880245 1.0306744 1.0306744 1.0635805 1.0635805 1.2310729 1.2310729 1.2871487 1.2871487 1.3895122 1.3895122 1.4272971 1.4272971 1.5111579 1.5111579 1.6466444 1.6466444 1.7213155 1.7213155 1.7914059 1.7914059 1.8469597 1.8469597 1.9684222 1.9684222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2509.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1045.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 302.303 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.03846 0.50000 0.21429 212 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5948116 -3.5948116 -3.5940421 -3.5940421 -3.5864304 -3.5864304 -3.4736696 -3.4736696 -2.2205919 -2.2205919 -2.2200724 -2.2200724 -2.2200156 -2.2200156 -2.2198960 -2.2198960 -2.2189112 -2.2189112 -1.4124350 -1.4124350 -1.4107229 -1.4107229 -1.4089426 -1.4089426 -0.4461666 -0.4461666 -0.0008649 -0.0008649 0.1084693 0.1084693 0.1264653 0.1264653 0.2101894 0.2101894 0.2298656 0.2298656 0.2423558 0.2423558 0.3666159 0.3666159 0.4531893 0.4531893 0.6165501 0.6165501 0.7390822 0.7390822 0.8545104 0.8545104 0.8946456 0.8946456 1.0355492 1.0355492 1.0680419 1.0680419 1.2341326 1.2341326 1.2973997 1.2973997 1.3608212 1.3608212 1.4144426 1.4144426 1.4816733 1.4816733 1.6968020 1.6968020 1.7525884 1.7525884 1.7846605 1.7846605 1.8324522 1.8324522 1.9707439 1.9707439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1048.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 332.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.207 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 1.9 K= 0.03846 0.50000 0.28571 213 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5948114 -3.5948114 -3.5940417 -3.5940417 -3.5864299 -3.5864299 -3.4736696 -3.4736696 -2.2205901 -2.2205901 -2.2200684 -2.2200684 -2.2199900 -2.2199900 -2.2198770 -2.2198770 -2.2189038 -2.2189038 -1.4124388 -1.4124388 -1.4107228 -1.4107228 -1.4089384 -1.4089384 -0.4460111 -0.4460111 -0.0043124 -0.0043124 0.1119703 0.1119703 0.1266083 0.1266083 0.2102279 0.2102279 0.2298265 0.2298265 0.2408834 0.2408834 0.3781593 0.3781593 0.4535323 0.4535323 0.5893365 0.5893365 0.7423947 0.7423947 0.8523737 0.8523737 0.9166724 0.9166724 1.0289326 1.0289326 1.0919191 1.0919191 1.2186802 1.2186802 1.3129928 1.3129928 1.3311213 1.3311213 1.4153330 1.4153330 1.4586271 1.4586271 1.7079152 1.7079152 1.7547311 1.7547311 1.8093907 1.8093907 1.8632120 1.8632120 1.9741819 1.9741819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1112.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 268.910 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.682 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 0.03846 0.50000 0.35714 214 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5948110 -3.5948110 -3.5940417 -3.5940417 -3.5864300 -3.5864300 -3.4736696 -3.4736696 -2.2205855 -2.2205855 -2.2200678 -2.2200678 -2.2199885 -2.2199885 -2.2198815 -2.2198815 -2.2189020 -2.2189020 -1.4124426 -1.4124426 -1.4107227 -1.4107227 -1.4089349 -1.4089349 -0.4458708 -0.4458708 -0.0072360 -0.0072360 0.1148784 0.1148784 0.1267887 0.1267887 0.2102668 0.2102668 0.2297819 0.2297819 0.2396271 0.2396271 0.3902971 0.3902971 0.4538803 0.4538803 0.5655628 0.5655628 0.7448931 0.7448931 0.8470050 0.8470050 0.9388932 0.9388932 1.0265698 1.0265698 1.1208350 1.1208350 1.1948017 1.1948017 1.2877837 1.2877837 1.3371415 1.3371415 1.4310221 1.4310221 1.4442784 1.4442784 1.6550774 1.6550774 1.8064927 1.8064927 1.8437069 1.8437069 1.8995264 1.8995264 1.9694031 1.9694031 1.9857841 1.9857841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3058.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1265.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 582.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.023 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.03846 0.50000 0.42857 215 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5948102 -3.5948102 -3.5940421 -3.5940421 -3.5864298 -3.5864298 -3.4736696 -3.4736696 -2.2205852 -2.2205852 -2.2200723 -2.2200723 -2.2199724 -2.2199724 -2.2198846 -2.2198846 -2.2189039 -2.2189039 -1.4124451 -1.4124451 -1.4107229 -1.4107229 -1.4089321 -1.4089321 -0.4457735 -0.4457735 -0.0091709 -0.0091709 0.1167476 0.1167476 0.1269647 0.1269647 0.2102974 0.2102974 0.2297478 0.2297478 0.2387917 0.2387917 0.4002324 0.4002324 0.4541770 0.4541770 0.5484657 0.5484657 0.7465183 0.7465183 0.8429810 0.8429810 0.9522691 0.9522691 1.0318585 1.0318585 1.1459869 1.1459869 1.1761772 1.1761772 1.2549189 1.2549189 1.3444850 1.3444850 1.4327584 1.4327584 1.4617635 1.4617635 1.6075352 1.6075352 1.8521265 1.8521265 1.8804887 1.8804887 1.9208369 1.9208369 1.9383962 1.9383962 1.9928312 1.9928312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 Time for los (hamilt) : 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 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1556.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 619.759 Mflops Seclr4(Backtransform (CPU)) : 0.020 466.292 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.03846 0.50000 0.50000 216 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5948101 -3.5948101 -3.5940412 -3.5940412 -3.5864290 -3.5864290 -3.4736695 -3.4736695 -2.2205739 -2.2205739 -2.2200722 -2.2200722 -2.2199461 -2.2199461 -2.2198707 -2.2198707 -2.2188884 -2.2188884 -1.4124459 -1.4124459 -1.4107226 -1.4107226 -1.4089306 -1.4089306 -0.4457385 -0.4457385 -0.0098455 -0.0098455 0.1173861 0.1173861 0.1270456 0.1270456 0.2103089 0.2103089 0.2297436 0.2297436 0.2385034 0.2385034 0.4042335 0.4042335 0.4543071 0.4543071 0.5420382 0.5420382 0.7470915 0.7470915 0.8415374 0.8415374 0.9560921 0.9560921 1.0364757 1.0364757 1.1500862 1.1500862 1.1786424 1.1786424 1.2369267 1.2369267 1.3465810 1.3465810 1.4300724 1.4300724 1.4789839 1.4789839 1.5842541 1.5842541 1.8825305 1.8825305 1.8988833 1.8988833 1.9085876 1.9085876 1.9305562 1.9305562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1689.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 538.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.07692 0.07692 0.00000 217 MATRIX SIZE 719 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5970442 -3.5966786 -3.5921336 -3.5917748 -3.5869750 -3.5859077 -3.4738226 -3.4735576 -2.2207288 -2.2206190 -2.2200034 -2.2200031 -2.2199401 -2.2199288 -2.2198549 -2.2198454 -2.2189085 -2.2189058 -1.4117024 -1.4116494 -1.4106589 -1.4100756 -1.4099036 -1.4087269 -0.5215564 -0.4337837 -0.0075782 0.0565666 0.0883854 0.1000883 0.1429374 0.1596359 0.1727896 0.2463570 0.2489046 0.2830447 0.2936814 0.2975489 0.3438922 0.4298869 0.4430280 0.4897257 0.5582668 0.6578553 0.6867496 0.7640470 0.7672773 0.7872118 0.8290099 1.0227746 1.0392097 1.0671738 1.0869448 1.0961171 1.1396777 1.1625252 1.2285483 1.2311448 1.3481460 1.3484798 1.4263920 1.4512049 1.4548675 1.5212251 1.5314287 1.5617706 1.6703561 1.6748548 1.6751659 1.7360000 1.7928870 1.8351612 1.8428227 1.8999671 1.9459689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1126.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 286.470 Mflops Seclr4(Backtransform (CPU)) : 0.120 80.775 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.07692 0.07692 0.07143 218 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970442 -3.5966786 -3.5921337 -3.5917744 -3.5869750 -3.5859077 -3.4738224 -3.4735578 -2.2207296 -2.2206189 -2.2200027 -2.2200016 -2.2199470 -2.2199378 -2.2198477 -2.2198427 -2.2189393 -2.2189037 -1.4117022 -1.4116497 -1.4106578 -1.4100756 -1.4099020 -1.4087301 -0.5212945 -0.4342040 -0.0066517 0.0558934 0.0884695 0.1000234 0.1429381 0.1597822 0.1728500 0.2464003 0.2497734 0.2830432 0.2937185 0.2976523 0.3439687 0.4133493 0.4581668 0.4885242 0.5595309 0.6582460 0.6875441 0.7608936 0.7721190 0.7861859 0.8293956 1.0253471 1.0321660 1.0623352 1.0828233 1.1130104 1.1223102 1.1752317 1.2236248 1.2386588 1.3411364 1.3483808 1.4262017 1.4525402 1.4557870 1.5153879 1.5435388 1.5624797 1.6581924 1.6685275 1.6800294 1.7607044 1.7847076 1.7958603 1.8868468 1.8995600 1.9234978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1777.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.370 147.675 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 3.6 K= 0.07692 0.07692 0.14286 219 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970435 -3.5966784 -3.5921335 -3.5917740 -3.5869767 -3.5859079 -3.4738220 -3.4735582 -2.2207078 -2.2205987 -2.2200228 -2.2200034 -2.2199543 -2.2199447 -2.2198554 -2.2198362 -2.2189379 -2.2189062 -1.4117018 -1.4116504 -1.4106548 -1.4100757 -1.4098978 -1.4087380 -0.5205487 -0.4353927 -0.0039412 0.0538987 0.0887015 0.0998399 0.1429311 0.1601837 0.1730137 0.2465157 0.2523597 0.2830461 0.2938043 0.2979348 0.3441885 0.3919066 0.4744302 0.4852329 0.5645928 0.6593532 0.6897414 0.7557774 0.7810354 0.7824778 0.8331862 1.0107162 1.0314015 1.0559362 1.0938189 1.0952379 1.1297183 1.1908935 1.2267567 1.2425700 1.3289637 1.3461161 1.4170358 1.4614232 1.4644759 1.4972462 1.5642820 1.5725988 1.6324219 1.6732288 1.6876737 1.7418888 1.7858915 1.8093196 1.8792830 1.8920640 1.9288037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1717.878 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 547.729 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.07692 0.07692 0.21429 220 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970435 -3.5966792 -3.5921334 -3.5917740 -3.5869766 -3.5859082 -3.4738213 -3.4735589 -2.2207089 -2.2206025 -2.2200257 -2.2200101 -2.2199551 -2.2199494 -2.2198744 -2.2198480 -2.2189389 -2.2189192 -1.4117016 -1.4116514 -1.4106506 -1.4100760 -1.4098916 -1.4087496 -0.5194367 -0.4371412 0.0003507 0.0506439 0.0890233 0.0995748 0.1429277 0.1607596 0.1732469 0.2466792 0.2566525 0.2830412 0.2939260 0.2983194 0.3445066 0.3713449 0.4806535 0.4843529 0.5758154 0.6609589 0.6929447 0.7492820 0.7700063 0.7981175 0.8431709 0.9841123 1.0310946 1.0517038 1.0755535 1.1053804 1.1462174 1.2041487 1.2277120 1.2483919 1.3246581 1.3373178 1.4032467 1.4577495 1.4813921 1.4898542 1.5659823 1.6001505 1.6097756 1.6818074 1.6975321 1.7158301 1.7771051 1.8295231 1.8655927 1.8758802 1.9496143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2540.521 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1732.173 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 552.287 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.773 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.07692 0.07692 0.28571 221 MATRIX SIZE 725 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970435 -3.5966791 -3.5921334 -3.5917740 -3.5869767 -3.5859079 -3.4738206 -3.4735596 -2.2207061 -2.2206048 -2.2200266 -2.2200077 -2.2199631 -2.2199518 -2.2198773 -2.2198589 -2.2189408 -2.2189325 -1.4117014 -1.4116525 -1.4106461 -1.4100762 -1.4098841 -1.4087626 -0.5181505 -0.4391289 0.0059069 0.0462479 0.0893688 0.0992928 0.1429229 0.1613968 0.1734888 0.2468658 0.2625303 0.2830363 0.2940675 0.2986146 0.3448828 0.3526129 0.4757928 0.4878345 0.5930934 0.6626606 0.6968050 0.7420084 0.7550828 0.8186414 0.8578621 0.9589741 1.0084653 1.0447741 1.0794025 1.1114095 1.1712047 1.2105199 1.2162213 1.2689199 1.3223724 1.3269408 1.3908576 1.4297630 1.4949555 1.5158717 1.5584505 1.5829401 1.6363564 1.6562045 1.7189170 1.7345549 1.7752807 1.7806556 1.8574783 1.9198057 1.9428671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3202.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1011.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 301.365 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.331 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.07692 0.07692 0.35714 222 MATRIX SIZE 727 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970435 -3.5966783 -3.5921334 -3.5917741 -3.5869767 -3.5859084 -3.4738200 -3.4735602 -2.2207191 -2.2206009 -2.2200051 -2.2200012 -2.2199606 -2.2199296 -2.2199035 -2.2198574 -2.2189609 -2.2189468 -1.4117008 -1.4116534 -1.4106424 -1.4100768 -1.4098773 -1.4087749 -0.5169393 -0.4409675 0.0123077 0.0408978 0.0896683 0.0990431 0.1429206 0.1619701 0.1736932 0.2470244 0.2696780 0.2830285 0.2942023 0.2984853 0.3365929 0.3452462 0.4715798 0.4876750 0.6132095 0.6637431 0.7010117 0.7348198 0.7391568 0.8431034 0.8740541 0.9383475 0.9763324 1.0342968 1.0927184 1.1181296 1.1828481 1.2090014 1.2285439 1.2884761 1.3036110 1.3254514 1.3850715 1.4041476 1.4969654 1.5410421 1.5516221 1.5835712 1.6228770 1.6674906 1.7204883 1.7300332 1.7817807 1.7866753 1.8519731 1.9159417 1.9552517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1852.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 827.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.930 177.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 499.594 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 3.5 K= 0.07692 0.07692 0.42857 223 MATRIX SIZE 730 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970448 -3.5966786 -3.5921330 -3.5917741 -3.5869764 -3.5859110 -3.4738195 -3.4735607 -2.2207080 -2.2206045 -2.2200035 -2.2199810 -2.2199442 -2.2199306 -2.2199151 -2.2199063 -2.2189740 -2.2189345 -1.4117007 -1.4116540 -1.4106399 -1.4100771 -1.4098725 -1.4087835 -0.5160688 -0.4422700 0.0189331 0.0350024 0.0898636 0.0988701 0.1429217 0.1623612 0.1738303 0.2471218 0.2771052 0.2830279 0.2942921 0.2973568 0.3249122 0.3454874 0.4687427 0.4865663 0.6316832 0.6630982 0.7049402 0.7256500 0.7288658 0.8696608 0.8877656 0.9243680 0.9442620 1.0239501 1.1042562 1.1287935 1.1636777 1.2407858 1.2421462 1.2836344 1.2944018 1.3192837 1.3865751 1.3872919 1.4934406 1.5234134 1.5846417 1.5920753 1.6239298 1.6661624 1.6829558 1.7196280 1.8103088 1.8311231 1.8657185 1.8809670 1.9384101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.7 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3241.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.020 128.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 367.865 Mflops Seclr4(Backtransform (CPU)) : 0.030 337.503 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 4.5 K= 0.07692 0.07692 0.50000 224 MATRIX SIZE 730 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5970452 -3.5966783 -3.5921336 -3.5917741 -3.5869761 -3.5859115 -3.4738194 -3.4735608 -2.2206987 -2.2206065 -2.2200024 -2.2199974 -2.2199361 -2.2199334 -2.2199180 -2.2199154 -2.2189738 -2.2189242 -1.4117007 -1.4116542 -1.4106389 -1.4100771 -1.4098707 -1.4087865 -0.5157513 -0.4427411 0.0232631 0.0309377 0.0899305 0.0988098 0.1429162 0.1625042 0.1738756 0.2471661 0.2811594 0.2830264 0.2943233 0.2959776 0.3204503 0.3455768 0.4677452 0.4860372 0.6407406 0.6614292 0.7068274 0.7199213 0.7262655 0.8876993 0.8936382 0.9191007 0.9243040 1.0194740 1.1087791 1.1399616 1.1490765 1.2528282 1.2659214 1.2702445 1.2800667 1.3198566 1.3814851 1.3880752 1.4963444 1.5103480 1.5847223 1.6295721 1.6324364 1.6432723 1.6584709 1.7184319 1.8409506 1.8459485 1.8697481 1.8794274 1.9044907 1.9822124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1156.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 465.593 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.07692 0.11538 0.00000 225 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970429 -3.5965013 -3.5923121 -3.5917802 -3.5869543 -3.5859264 -3.4738161 -3.4735610 -2.2207096 -2.2206140 -2.2200102 -2.2200044 -2.2199416 -2.2199217 -2.2198571 -2.2198467 -2.2189031 -2.2189014 -1.4117716 -1.4116253 -1.4107798 -1.4100944 -1.4098471 -1.4087101 -0.5181975 -0.4328621 -0.0034798 0.0585016 0.0833166 0.1011977 0.1453270 0.1499248 0.1706168 0.2462176 0.2494491 0.2806677 0.2862538 0.2900015 0.3485079 0.4294964 0.4301846 0.4814909 0.5713582 0.6685500 0.7025440 0.7545891 0.7824853 0.7879216 0.8328685 1.0106443 1.0330662 1.0517153 1.0733794 1.1117973 1.1415843 1.1579209 1.2298454 1.2300640 1.3334022 1.3690680 1.4287067 1.4321288 1.4804100 1.5177001 1.5414715 1.5925624 1.6705529 1.7068636 1.7070728 1.7550970 1.7968457 1.8110800 1.8238269 1.9038104 1.9410265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1106.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 317.609 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.07692 0.11538 0.07143 226 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970431 -3.5965014 -3.5923125 -3.5917804 -3.5869544 -3.5859265 -3.4738160 -3.4735611 -2.2207290 -2.2206245 -2.2200286 -2.2200079 -2.2199550 -2.2199409 -2.2198520 -2.2198477 -2.2189232 -2.2189103 -1.4117718 -1.4116255 -1.4107791 -1.4100946 -1.4098453 -1.4087130 -0.5179405 -0.4332657 -0.0026373 0.0577386 0.0835260 0.1011260 0.1453219 0.1500912 0.1706664 0.2461998 0.2503689 0.2806596 0.2862962 0.2900853 0.3486021 0.4100165 0.4479099 0.4807574 0.5721526 0.6689908 0.7040149 0.7565123 0.7792796 0.7893736 0.8335413 1.0052655 1.0316682 1.0467662 1.0801780 1.1189796 1.1251975 1.1709423 1.2254863 1.2376615 1.3321461 1.3606909 1.4218823 1.4444247 1.4753291 1.5239043 1.5494283 1.5931224 1.6617267 1.6908857 1.7086544 1.7546000 1.7815465 1.8197347 1.8557062 1.8988994 1.9267321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1017.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 223.032 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 2.7 K= 0.07692 0.11538 0.14286 227 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970427 -3.5965023 -3.5923123 -3.5917800 -3.5869539 -3.5859269 -3.4738155 -3.4735615 -2.2207191 -2.2206164 -2.2200303 -2.2200101 -2.2199558 -2.2199474 -2.2198730 -2.2198338 -2.2189383 -2.2188999 -1.4117719 -1.4116261 -1.4107773 -1.4100946 -1.4098404 -1.4087203 -0.5172081 -0.4344068 -0.0001679 0.0555250 0.0840861 0.1009187 0.1453170 0.1505581 0.1708083 0.2462261 0.2530254 0.2806574 0.2864113 0.2903300 0.3488697 0.3902239 0.4606289 0.4799976 0.5756743 0.6702300 0.7078404 0.7611334 0.7722145 0.7912326 0.8373553 0.9876568 1.0277868 1.0469650 1.0844804 1.1061917 1.1354102 1.1875034 1.2259292 1.2453565 1.3252296 1.3458440 1.4182869 1.4605673 1.4711810 1.5172372 1.5794448 1.5955475 1.6469668 1.6722708 1.6947819 1.7279330 1.8042372 1.8351726 1.8651580 1.9052171 1.9194579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3202.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1011.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 218.941 Mflops Seclr4(Backtransform (CPU)) : 0.430 23.046 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 3.2 K= 0.07692 0.11538 0.21429 228 MATRIX SIZE 727 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970427 -3.5965023 -3.5923127 -3.5917802 -3.5869561 -3.5859271 -3.4738149 -3.4735622 -2.2207203 -2.2206219 -2.2200305 -2.2200118 -2.2199606 -2.2199513 -2.2198904 -2.2198453 -2.2189429 -2.2189257 -1.4117724 -1.4116271 -1.4107748 -1.4100951 -1.4098332 -1.4087313 -0.5161166 -0.4360868 0.0037505 0.0520312 0.0848307 0.1006379 0.1453064 0.1512224 0.1709952 0.2463273 0.2572595 0.2806475 0.2865575 0.2906741 0.3492677 0.3714699 0.4633646 0.4823980 0.5842560 0.6720179 0.7128272 0.7603216 0.7651201 0.7971264 0.8460911 0.9647279 1.0212386 1.0414979 1.0812133 1.1043884 1.1539197 1.2054358 1.2275997 1.2499615 1.3179568 1.3338250 1.4119576 1.4725489 1.4741135 1.5043592 1.5962959 1.6189877 1.6213468 1.6545804 1.6812209 1.7366894 1.7876716 1.8284875 1.8885370 1.8995391 1.9470953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1399.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1049.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.070 243.435 Mflops Seclr4(Backtransform (CPU)) : 0.100 98.012 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.6 K= 0.07692 0.11538 0.28571 229 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970424 -3.5965012 -3.5923118 -3.5917802 -3.5869558 -3.5859263 -3.4738142 -3.4735628 -2.2207139 -2.2206208 -2.2200259 -2.2199912 -2.2199536 -2.2199209 -2.2198881 -2.2198518 -2.2189359 -2.2189305 -1.4117726 -1.4116278 -1.4107716 -1.4100954 -1.4098241 -1.4087429 -0.5148538 -0.4379973 0.0088478 0.0474734 0.0855938 0.1003392 0.1453019 0.1519532 0.1711918 0.2464765 0.2629127 0.2806407 0.2866940 0.2910172 0.3496605 0.3545611 0.4600788 0.4846396 0.5987010 0.6739136 0.7180942 0.7470967 0.7612922 0.8125394 0.8577728 0.9440517 0.9993634 1.0331943 1.0878913 1.1061904 1.1769293 1.2132949 1.2233342 1.2656415 1.3135136 1.3281711 1.4000071 1.4519640 1.4835973 1.5217496 1.5788160 1.6077040 1.6193275 1.6591414 1.7042708 1.7521402 1.7636045 1.8049204 1.8789889 1.9374126 1.9638598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1440.804 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 733.994 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 229.509 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.062 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 2.9 K= 0.07692 0.11538 0.35714 230 MATRIX SIZE 730 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970427 -3.5965014 -3.5923123 -3.5917803 -3.5869562 -3.5859274 -3.4738136 -3.4735635 -2.2207302 -2.2206169 -2.2200239 -2.2199999 -2.2199550 -2.2199240 -2.2199118 -2.2198818 -2.2189514 -2.2189423 -1.4117730 -1.4116287 -1.4107694 -1.4100960 -1.4098161 -1.4087541 -0.5136652 -0.4397666 0.0147545 0.0420914 0.0862308 0.1000653 0.1452927 0.1526032 0.1713485 0.2466094 0.2695118 0.2806277 0.2867393 0.2911393 0.3399569 0.3502818 0.4559964 0.4845222 0.6169210 0.6751055 0.7231203 0.7320198 0.7551507 0.8348671 0.8680805 0.9303965 0.9678687 1.0262126 1.0972357 1.1120625 1.1812796 1.2137266 1.2387482 1.2860857 1.3039906 1.3304760 1.3870342 1.4254819 1.4880277 1.5440601 1.5510317 1.6069219 1.6139422 1.6703277 1.7145991 1.7471676 1.7786307 1.8035360 1.8721834 1.9444905 1.9608037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 735 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 735 128 allocate hpanel 0.7 MB dimensions 735 128 allocate spanelus 0.7 MB dimensions 735 128 allocate slen 0.7 MB dimensions 735 128 allocate x2 0.7 MB dimensions 735 128 allocate legendre 9.3 MB dimensions 735 13 128 allocate al,bl (row) 0.2 MB dimensions 735 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 735 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1323.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 763.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.460 118.704 Mflops Seclr4(Backtransform (CPU)) : 0.020 506.461 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.5, HORB = 0.0, DIAG = 5.1 K= 0.07692 0.11538 0.42857 231 MATRIX SIZE 735 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970435 -3.5965015 -3.5923123 -3.5917806 -3.5869559 -3.5859303 -3.4738132 -3.4735639 -2.2207279 -2.2206221 -2.2200245 -2.2200029 -2.2199625 -2.2199362 -2.2199235 -2.2199161 -2.2189832 -2.2189399 -1.4117734 -1.4116294 -1.4107683 -1.4100964 -1.4098106 -1.4087623 -0.5128110 -0.4410206 0.0209111 0.0363194 0.0866464 0.0998788 0.1452864 0.1530478 0.1714504 0.2466958 0.2759541 0.2806224 0.2865488 0.2908149 0.3295399 0.3505746 0.4530175 0.4835233 0.6347679 0.6742639 0.7181395 0.7282736 0.7492701 0.8590024 0.8744510 0.9260067 0.9359162 1.0188907 1.1065478 1.1217790 1.1589037 1.2397963 1.2546557 1.2872325 1.3003408 1.3338012 1.3791125 1.4072234 1.4833851 1.5180615 1.5783475 1.6108976 1.6287078 1.6485771 1.7001271 1.7422168 1.8211666 1.8305772 1.8816016 1.9125776 1.9286586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2161.206 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1852.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 569.988 Mflops Seclr4(Backtransform (CPU)) : 0.030 337.503 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.07692 0.11538 0.50000 232 MATRIX SIZE 730 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970430 -3.5965012 -3.5923129 -3.5917802 -3.5869553 -3.5859301 -3.4738131 -3.4735641 -2.2207302 -2.2206168 -2.2200050 -2.2200005 -2.2199379 -2.2199298 -2.2199204 -2.2199066 -2.2189851 -2.2189265 -1.4117732 -1.4116296 -1.4107676 -1.4100963 -1.4098084 -1.4087649 -0.5124993 -0.4414744 0.0249316 0.0324405 0.0867969 0.0998146 0.1452853 0.1532106 0.1714839 0.2467363 0.2792573 0.2806212 0.2861829 0.2904224 0.3255210 0.3506962 0.4519440 0.4830356 0.6438327 0.6723025 0.7125599 0.7304653 0.7464776 0.8682481 0.8841613 0.9154512 0.9261914 1.0155096 1.1110103 1.1331096 1.1416440 1.2551065 1.2649493 1.2807238 1.2937011 1.3379611 1.3767231 1.4013372 1.4802145 1.5062828 1.6070570 1.6123928 1.6152659 1.6505915 1.6826666 1.7405551 1.8626328 1.8638194 1.8764631 1.8824466 1.8990862 1.9883456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1850.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 632.729 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.499 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.07692 0.15385 0.00000 233 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970039 -3.5962942 -3.5925211 -3.5918242 -3.5869255 -3.5859527 -3.4738073 -3.4735656 -2.2207275 -2.2206140 -2.2200361 -2.2199795 -2.2199646 -2.2199357 -2.2198564 -2.2198308 -2.2189139 -2.2188992 -1.4118752 -1.4115746 -1.4109323 -1.4101216 -1.4097783 -1.4086929 -0.5135955 -0.4317290 0.0020585 0.0605897 0.0769772 0.1023429 0.1375840 0.1487279 0.1677279 0.2451715 0.2500828 0.2770585 0.2773542 0.2832293 0.3548734 0.4135696 0.4274726 0.4780049 0.5826541 0.6745652 0.7096370 0.7608501 0.7939594 0.7981073 0.8436615 0.9842452 1.0118140 1.0534160 1.0571828 1.1366577 1.1449941 1.1461526 1.2217278 1.2387958 1.3269485 1.3681630 1.4252598 1.4447402 1.5063958 1.5160602 1.5536016 1.6255700 1.6915793 1.7305764 1.7387062 1.7683887 1.7761951 1.7917605 1.8496803 1.9064847 1.9254939 1.9811342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2519.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1049.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 268.038 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.07692 0.15385 0.07143 234 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970031 -3.5962944 -3.5925221 -3.5918247 -3.5869261 -3.5859527 -3.4738072 -3.4735658 -2.2207310 -2.2206106 -2.2200462 -2.2200101 -2.2199538 -2.2199464 -2.2198776 -2.2198466 -2.2189239 -2.2189085 -1.4118757 -1.4115750 -1.4109321 -1.4101218 -1.4097765 -1.4086955 -0.5133454 -0.4321090 0.0027656 0.0596002 0.0774827 0.1022609 0.1377947 0.1487151 0.1677777 0.2450242 0.2510780 0.2771145 0.2773546 0.2832772 0.3549881 0.4021832 0.4369320 0.4777791 0.5824414 0.6751833 0.7130864 0.7609864 0.7883312 0.8031053 0.8433140 0.9798041 1.0074996 1.0514882 1.0642152 1.1231710 1.1499800 1.1576419 1.2288954 1.2352676 1.3222696 1.3639242 1.4221001 1.4507942 1.5064536 1.5185905 1.5664382 1.6238396 1.6795319 1.7002881 1.7341328 1.7501594 1.8026559 1.8252056 1.8478030 1.8887006 1.9329051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1574.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 514.195 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.07692 0.15385 0.14286 235 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970033 -3.5962945 -3.5925219 -3.5918244 -3.5869256 -3.5859529 -3.4738068 -3.4735662 -2.2207295 -2.2206059 -2.2200307 -2.2200066 -2.2199634 -2.2199442 -2.2198874 -2.2198405 -2.2189384 -2.2189127 -1.4118764 -1.4115755 -1.4109312 -1.4101219 -1.4097710 -1.4087020 -0.5126325 -0.4331838 0.0048447 0.0568992 0.0787169 0.1020526 0.1383776 0.1487063 0.1679166 0.2448159 0.2538039 0.2772466 0.2773927 0.2834379 0.3553191 0.3859203 0.4459622 0.4783466 0.5831907 0.6767741 0.7223706 0.7600407 0.7816656 0.8084482 0.8436846 0.9655522 1.0024057 1.0511295 1.0680763 1.1121181 1.1590754 1.1749866 1.2298796 1.2450909 1.3092832 1.3493860 1.4257298 1.4628203 1.5001007 1.5258884 1.5969797 1.6192239 1.6604306 1.6637556 1.6959875 1.7568705 1.8087381 1.8585242 1.8651577 1.8839494 1.9422434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 462.303 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.07692 0.15385 0.21429 236 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970032 -3.5962941 -3.5925221 -3.5918244 -3.5869274 -3.5859524 -3.4738062 -3.4735668 -2.2207279 -2.2206048 -2.2200302 -2.2200077 -2.2199504 -2.2199213 -2.2199021 -2.2198403 -2.2189396 -2.2189147 -1.4118774 -1.4115763 -1.4109300 -1.4101222 -1.4097623 -1.4087114 -0.5115701 -0.4347672 0.0081664 0.0529681 0.0802116 0.1017636 0.1392063 0.1486893 0.1680961 0.2447299 0.2578957 0.2772983 0.2775776 0.2836760 0.3557813 0.3702656 0.4475944 0.4809072 0.5878522 0.6788744 0.7345398 0.7533933 0.7800539 0.8116453 0.8472407 0.9475807 0.9967617 1.0396996 1.0746922 1.1076291 1.1710596 1.1974022 1.2281623 1.2575834 1.2977882 1.3344348 1.4281533 1.4751359 1.4962772 1.5225916 1.6131577 1.6243877 1.6389327 1.6465523 1.6750782 1.7618764 1.7835882 1.8473206 1.9099473 1.9259796 1.9351183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 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) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2134.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 985.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.340 153.389 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.331 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 3.8 K= 0.07692 0.15385 0.28571 237 MATRIX SIZE 727 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970037 -3.5962943 -3.5925222 -3.5918247 -3.5869276 -3.5859531 -3.4738055 -3.4735674 -2.2207340 -2.2206197 -2.2200323 -2.2200083 -2.2199539 -2.2199199 -2.2199128 -2.2198684 -2.2189448 -2.2189345 -1.4118787 -1.4115771 -1.4109287 -1.4101226 -1.4097527 -1.4087221 -0.5103417 -0.4365708 0.0125298 0.0481648 0.0816270 0.1014510 0.1401070 0.1486738 0.1682779 0.2447481 0.2630486 0.2772968 0.2778076 0.2839585 0.3549248 0.3576045 0.4441961 0.4829613 0.5982376 0.6809499 0.7402712 0.7462793 0.7826562 0.8160628 0.8529087 0.9337630 0.9811798 1.0284810 1.0822480 1.1063770 1.1858117 1.2162615 1.2244388 1.2661042 1.2969748 1.3321366 1.4187104 1.4694724 1.4907436 1.5312897 1.5895198 1.6017660 1.6416033 1.6671024 1.6847986 1.7490192 1.7859484 1.8363974 1.9043201 1.9468164 1.9748323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1837.278 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1543.313 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 504.351 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.07692 0.15385 0.35714 238 MATRIX SIZE 728 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970034 -3.5962941 -3.5925228 -3.5918248 -3.5869271 -3.5859533 -3.4738049 -3.4735680 -2.2207394 -2.2206192 -2.2200281 -2.2200130 -2.2199522 -2.2199199 -2.2199164 -2.2198745 -2.2189534 -2.2189227 -1.4118798 -1.4115779 -1.4109277 -1.4101232 -1.4097437 -1.4087318 -0.5091854 -0.4382425 0.0176575 0.0427786 0.0827721 0.1011772 0.1409046 0.1486581 0.1684219 0.2448208 0.2686501 0.2772874 0.2779539 0.2841994 0.3441442 0.3572316 0.4396162 0.4830632 0.6131734 0.6820652 0.7257610 0.7545982 0.7825881 0.8269530 0.8580459 0.9284962 0.9554394 1.0214053 1.0888380 1.1099507 1.1840267 1.2152479 1.2437506 1.2819725 1.2991511 1.3433331 1.3997883 1.4414467 1.4949251 1.5405908 1.5511050 1.6110201 1.6456463 1.6554095 1.7091996 1.7578817 1.7978952 1.8302172 1.8972081 1.9412590 1.9860817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 731 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 731 128 allocate hpanel 0.7 MB dimensions 731 128 allocate spanelus 0.7 MB dimensions 731 128 allocate slen 0.7 MB dimensions 731 128 allocate x2 0.7 MB dimensions 731 128 allocate legendre 9.3 MB dimensions 731 13 128 allocate al,bl (row) 0.2 MB dimensions 731 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 731 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2604.119 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1698.339 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 667.723 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.976 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.07692 0.15385 0.42857 239 MATRIX SIZE 731 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970033 -3.5962942 -3.5925229 -3.5918246 -3.5869270 -3.5859555 -3.4738045 -3.4735685 -2.2207204 -2.2206127 -2.2200351 -2.2200095 -2.2199579 -2.2199348 -2.2199245 -2.2198910 -2.2189801 -2.2189318 -1.4118804 -1.4115785 -1.4109274 -1.4101235 -1.4097376 -1.4087389 -0.5083548 -0.4394285 0.0230917 0.0372183 0.0835088 0.1009895 0.1414466 0.1486474 0.1685122 0.2448786 0.2736172 0.2772803 0.2778093 0.2843040 0.3359863 0.3576007 0.4360954 0.4822716 0.6286264 0.6806546 0.7136775 0.7601015 0.7799021 0.8369991 0.8682603 0.9266987 0.9304941 1.0147909 1.0982614 1.1153211 1.1612440 1.2300344 1.2571322 1.2914646 1.3145090 1.3546787 1.3794327 1.4152706 1.4956602 1.5175648 1.5575634 1.6149237 1.6383999 1.6599997 1.7147453 1.7664632 1.8180155 1.8524836 1.8992964 1.9084928 1.9562371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 734 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 734 128 allocate hpanel 0.7 MB dimensions 734 128 allocate spanelus 0.7 MB dimensions 734 128 allocate slen 0.7 MB dimensions 734 128 allocate x2 0.7 MB dimensions 734 128 allocate legendre 9.3 MB dimensions 734 13 128 allocate al,bl (row) 0.2 MB dimensions 734 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 734 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2196.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1318.156 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 335.836 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.722 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 2.0 K= 0.07692 0.15385 0.50000 240 MATRIX SIZE 734 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970039 -3.5962948 -3.5925230 -3.5918247 -3.5869270 -3.5859562 -3.4738044 -3.4735686 -2.2207233 -2.2206203 -2.2200419 -2.2200083 -2.2199541 -2.2199452 -2.2199317 -2.2199100 -2.2189829 -2.2189306 -1.4118808 -1.4115788 -1.4109273 -1.4101237 -1.4097353 -1.4087416 -0.5080517 -0.4398581 0.0266955 0.0335758 0.0837585 0.1009229 0.1416392 0.1486444 0.1685405 0.2449049 0.2764088 0.2769742 0.2773231 0.2842973 0.3329421 0.3577405 0.4347950 0.4818485 0.6363620 0.6783384 0.7091341 0.7622300 0.7783348 0.8391999 0.8817701 0.9080191 0.9320843 1.0116576 1.1042619 1.1194993 1.1478256 1.2370199 1.2601512 1.2993731 1.3205868 1.3642768 1.3662129 1.4033082 1.4961370 1.5038087 1.5817293 1.5850676 1.6472869 1.6740608 1.7021820 1.7679156 1.8516524 1.8594860 1.8912424 1.8975943 1.9322145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1555.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 404.605 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.480 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.07692 0.19231 0.00000 241 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969264 -3.5960600 -3.5927602 -3.5919068 -3.5868900 -3.5859855 -3.4737963 -3.4735718 -2.2207320 -2.2206004 -2.2200420 -2.2199878 -2.2199678 -2.2199339 -2.2198859 -2.2198321 -2.2189131 -2.2188970 -1.4119940 -1.4115099 -1.4111088 -1.4101574 -1.4097005 -1.4086794 -0.5078544 -0.4305419 0.0087391 0.0618368 0.0697700 0.1036459 0.1244318 0.1530822 0.1642179 0.2427085 0.2506706 0.2687423 0.2731487 0.2769285 0.3622966 0.3965566 0.4232589 0.4765188 0.5929598 0.6783524 0.6998741 0.7902722 0.8037068 0.8062988 0.8637042 0.9615789 0.9870949 1.0415042 1.0502359 1.1293171 1.1356468 1.1884486 1.2033992 1.2495447 1.3256256 1.3485166 1.4439144 1.4616935 1.4988990 1.5578803 1.5597241 1.6599396 1.7160654 1.7304005 1.7358532 1.7777539 1.7968760 1.8112780 1.8644161 1.9030259 1.9196757 1.9712399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1499.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 475.943 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.849 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.07692 0.19231 0.07143 242 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969262 -3.5960599 -3.5927600 -3.5919067 -3.5868902 -3.5859857 -3.4737962 -3.4735719 -2.2207246 -2.2206000 -2.2200418 -2.2199950 -2.2199632 -2.2199486 -2.2198926 -2.2198377 -2.2189259 -2.2189055 -1.4119943 -1.4115100 -1.4111088 -1.4101576 -1.4096982 -1.4086814 -0.5076133 -0.4308913 0.0092319 0.0601362 0.0711141 0.1035632 0.1247001 0.1530760 0.1642706 0.2424642 0.2516667 0.2688059 0.2731498 0.2769712 0.3624306 0.3902417 0.4282678 0.4762792 0.5909792 0.6796475 0.7043697 0.7841057 0.8035070 0.8121899 0.8621219 0.9573620 0.9848890 1.0457108 1.0493467 1.1190387 1.1475447 1.1887706 1.2125609 1.2453450 1.3139353 1.3537649 1.4412155 1.4645666 1.5060741 1.5478541 1.5800346 1.6541928 1.6781573 1.7170214 1.7595130 1.7706835 1.7960657 1.8253366 1.8644922 1.8981496 1.9380188 1.9887376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1492.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 478.523 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.07692 0.19231 0.14286 243 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969262 -3.5960597 -3.5927598 -3.5919066 -3.5868900 -3.5859856 -3.4737958 -3.4735722 -2.2207180 -2.2205910 -2.2200400 -2.2200035 -2.2199536 -2.2199219 -2.2198991 -2.2198471 -2.2189188 -2.2189028 -1.4119954 -1.4115105 -1.4111087 -1.4101578 -1.4096920 -1.4086866 -0.5069267 -0.4318812 0.0106986 0.0564875 0.0736781 0.1033452 0.1254329 0.1530574 0.1644141 0.2420007 0.2543164 0.2689880 0.2731465 0.2770975 0.3627954 0.3786639 0.4347743 0.4765658 0.5874061 0.6820781 0.7170706 0.7720282 0.8052358 0.8210356 0.8575352 0.9465721 0.9815847 1.0410962 1.0575297 1.1114320 1.1641951 1.1881008 1.2329334 1.2415088 1.2960603 1.3460976 1.4478211 1.4722624 1.5190255 1.5377594 1.6143845 1.6297693 1.6453932 1.7009744 1.7149749 1.7809595 1.8058651 1.8410441 1.8839717 1.9088033 1.9602059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 957.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 398.131 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 1.2, HNS = 3.2, HORB = 0.0, DIAG = 1.7 K= 0.07692 0.19231 0.21429 244 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969266 -3.5960598 -3.5927596 -3.5919062 -3.5868910 -3.5859855 -3.4737953 -3.4735728 -2.2207204 -2.2205908 -2.2200176 -2.2200033 -2.2199481 -2.2199229 -2.2199042 -2.2198536 -2.2189362 -2.2189108 -1.4119970 -1.4115115 -1.4111086 -1.4101581 -1.4096830 -1.4086950 -0.5059034 -0.4333410 0.0130953 0.0520106 0.0763051 0.1030487 0.1264643 0.1530383 0.1646040 0.2416384 0.2580530 0.2692801 0.2731367 0.2772976 0.3629794 0.3675189 0.4358191 0.4786165 0.5866887 0.6844524 0.7339408 0.7587480 0.8083047 0.8290396 0.8507579 0.9355289 0.9758237 1.0309487 1.0690602 1.1065077 1.1801274 1.1919315 1.2370778 1.2603215 1.2832640 1.3297650 1.4528608 1.4841281 1.5237422 1.5324758 1.6015535 1.6269863 1.6515974 1.6676433 1.6981754 1.7568675 1.8101367 1.8784122 1.8918260 1.9356648 1.9664089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 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) : 0.8 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2540.521 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1656.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 483.909 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.773 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.07692 0.19231 0.28571 245 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969267 -3.5960600 -3.5927601 -3.5919066 -3.5868920 -3.5859859 -3.4737947 -3.4735734 -2.2207206 -2.2206023 -2.2200210 -2.2200177 -2.2199490 -2.2199346 -2.2199150 -2.2198688 -2.2189454 -2.2189244 -1.4119991 -1.4115123 -1.4111088 -1.4101584 -1.4096728 -1.4087042 -0.5047209 -0.4350067 0.0163457 0.0470385 0.0786359 0.1027406 0.1275744 0.1530096 0.1647877 0.2414356 0.2623208 0.2696804 0.2731248 0.2775399 0.3565713 0.3646555 0.4317961 0.4808374 0.5917811 0.6863395 0.7364284 0.7603969 0.8123393 0.8319585 0.8462977 0.9295084 0.9619517 1.0255114 1.0771578 1.1018762 1.1856984 1.2144926 1.2233880 1.2779525 1.2873439 1.3280300 1.4417610 1.4770605 1.5190560 1.5391806 1.5889414 1.6111044 1.6468874 1.6621745 1.7067207 1.7500910 1.8164896 1.8698693 1.9165574 1.9428836 1.9871770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 729 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 729 128 allocate hpanel 0.7 MB dimensions 729 128 allocate spanelus 0.7 MB dimensions 729 128 allocate slen 0.7 MB dimensions 729 128 allocate x2 0.7 MB dimensions 729 128 allocate legendre 9.3 MB dimensions 729 13 128 allocate al,bl (row) 0.2 MB dimensions 729 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 729 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) 70 Time for los (hamilt) : 0.4 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3228.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1684.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 549.533 Mflops Seclr4(Backtransform (CPU)) : 0.030 332.151 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.07692 0.19231 0.35714 246 MATRIX SIZE 729 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969273 -3.5960606 -3.5927593 -3.5919074 -3.5868913 -3.5859865 -3.4737941 -3.4735740 -2.2207353 -2.2206105 -2.2200297 -2.2200247 -2.2199618 -2.2199312 -2.2199234 -2.2198816 -2.2189529 -2.2189081 -1.4120011 -1.4115131 -1.4111086 -1.4101591 -1.4096633 -1.4087125 -0.5036081 -0.4365527 0.0203158 0.0417913 0.0804616 0.1024772 0.1285481 0.1529895 0.1649353 0.2413680 0.2661807 0.2703737 0.2731154 0.2777830 0.3489867 0.3652231 0.4260582 0.4814950 0.6022977 0.6866059 0.7230451 0.7766883 0.8163607 0.8259232 0.8518385 0.9286081 0.9416618 1.0225143 1.0818220 1.1019839 1.1867271 1.2071812 1.2346866 1.2890133 1.3035407 1.3470917 1.4190652 1.4485015 1.5219309 1.5349283 1.5671215 1.6143880 1.6298766 1.6789012 1.7166064 1.7690494 1.8242378 1.8570694 1.9170061 1.9385879 1.9997614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 731 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 731 128 allocate hpanel 0.7 MB dimensions 731 128 allocate spanelus 0.7 MB dimensions 731 128 allocate slen 0.7 MB dimensions 731 128 allocate x2 0.7 MB dimensions 731 128 allocate legendre 9.3 MB dimensions 731 13 128 allocate al,bl (row) 0.2 MB dimensions 731 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 731 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2170.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1775.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 560.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 500.963 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.07692 0.19231 0.42857 247 MATRIX SIZE 731 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969273 -3.5960606 -3.5927596 -3.5919076 -3.5868912 -3.5859878 -3.4737938 -3.4735744 -2.2207348 -2.2206202 -2.2200281 -2.2200235 -2.2199650 -2.2199336 -2.2199235 -2.2198903 -2.2189668 -2.2189148 -1.4120025 -1.4115134 -1.4111089 -1.4101593 -1.4096567 -1.4087185 -0.5028088 -0.4376511 0.0247228 0.0365986 0.0816276 0.1023022 0.1292098 0.1529755 0.1650260 0.2413587 0.2682346 0.2717068 0.2731424 0.2779707 0.3440799 0.3657229 0.4214186 0.4811114 0.6142487 0.6835144 0.7131841 0.7883948 0.8184871 0.8196848 0.8652861 0.9139754 0.9357363 1.0172438 1.0891659 1.1061709 1.1655801 1.2121970 1.2448337 1.3083222 1.3206690 1.3682351 1.3948969 1.4184763 1.5154250 1.5369510 1.5458803 1.5917049 1.6540625 1.6994449 1.7188019 1.7800831 1.8310118 1.8697746 1.8924266 1.9345649 1.9823619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 732 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 732 128 allocate hpanel 0.7 MB dimensions 732 128 allocate spanelus 0.7 MB dimensions 732 128 allocate slen 0.7 MB dimensions 732 128 allocate x2 0.7 MB dimensions 732 128 allocate legendre 9.3 MB dimensions 732 13 128 allocate al,bl (row) 0.2 MB dimensions 732 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 732 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4358.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 980.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 328.908 Mflops Seclr4(Backtransform (CPU)) : 0.040 251.167 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.07692 0.19231 0.50000 248 MATRIX SIZE 732 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969272 -3.5960606 -3.5927597 -3.5919075 -3.5868911 -3.5859882 -3.4737936 -3.4735745 -2.2207370 -2.2206323 -2.2200268 -2.2200202 -2.2199620 -2.2199315 -2.2199303 -2.2198979 -2.2189853 -2.2189250 -1.4120032 -1.4115136 -1.4111089 -1.4101593 -1.4096545 -1.4087206 -0.5025173 -0.4380492 0.0278485 0.0332078 0.0820301 0.1022416 0.1294430 0.1529713 0.1650535 0.2413629 0.2686743 0.2724617 0.2732348 0.2780409 0.3423763 0.3659137 0.4196613 0.4808296 0.6201157 0.6804884 0.7102236 0.7924070 0.8172609 0.8189549 0.8793257 0.8967592 0.9374830 1.0141632 1.0936183 1.1104644 1.1527099 1.2149434 1.2486349 1.3220621 1.3282620 1.3743643 1.3871165 1.4022042 1.5088410 1.5320673 1.5547450 1.5718063 1.6752250 1.7077434 1.7084170 1.7924084 1.8252539 1.8675310 1.9139813 1.9180973 1.9608250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1548.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 714.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.690 134.307 Mflops Seclr4(Backtransform (CPU)) : 0.420 23.694 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 4.7 K= 0.07692 0.23077 0.00000 249 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968124 -3.5958023 -3.5930222 -3.5920256 -3.5868475 -3.5860249 -3.4737835 -3.4735792 -2.2207102 -2.2205901 -2.2200299 -2.2200051 -2.2199700 -2.2199268 -2.2199217 -2.2198356 -2.2189090 -2.2188977 -1.4121164 -1.4114332 -1.4113014 -1.4102022 -1.4096146 -1.4086729 -0.5011121 -0.4294984 0.0159045 0.0603360 0.0625546 0.1052134 0.1133898 0.1583209 0.1601932 0.2387909 0.2510673 0.2621741 0.2681624 0.2709328 0.3703225 0.3810359 0.4166620 0.4753895 0.6030518 0.6779737 0.6942760 0.8018290 0.8054448 0.8399469 0.8828191 0.9446433 0.9671625 1.0305044 1.0406284 1.1241177 1.1342604 1.1793703 1.2287869 1.2565574 1.3259293 1.3363119 1.4587499 1.4674458 1.5160851 1.5674952 1.6036062 1.6664942 1.7061626 1.7203433 1.7743152 1.8110922 1.8232318 1.8266763 1.8582984 1.8964642 1.9259188 1.9516723 1.9827469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1036.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 329.579 Mflops Seclr4(Backtransform (CPU)) : 0.040 249.480 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.07692 0.23077 0.07143 250 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968128 -3.5958021 -3.5930221 -3.5920256 -3.5868477 -3.5860250 -3.4737834 -3.4735794 -2.2207148 -2.2205919 -2.2200313 -2.2200019 -2.2199684 -2.2199299 -2.2199145 -2.2198416 -2.2189232 -2.2189131 -1.4121170 -1.4114334 -1.4113016 -1.4102022 -1.4096125 -1.4086746 -0.5008828 -0.4298113 0.0160540 0.0569546 0.0658656 0.1051147 0.1136875 0.1583092 0.1602543 0.2385145 0.2519308 0.2622330 0.2681593 0.2709763 0.3704012 0.3773365 0.4201839 0.4749348 0.5984381 0.6822745 0.6977928 0.7890120 0.8160479 0.8410381 0.8805909 0.9393787 0.9699149 1.0307136 1.0413828 1.1159250 1.1449154 1.1880693 1.2244453 1.2548590 1.3082697 1.3502651 1.4609541 1.4685571 1.5159725 1.5770515 1.6039079 1.6421117 1.7020711 1.7480334 1.7572226 1.7774898 1.8193474 1.8301965 1.8801218 1.9150959 1.9318570 1.9478960 1.9939304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1561.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1041.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 258.933 Mflops Seclr4(Backtransform (CPU)) : 0.160 62.543 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.5 K= 0.07692 0.23077 0.14286 251 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968133 -3.5958019 -3.5930227 -3.5920258 -3.5868475 -3.5860251 -3.4737830 -3.4735797 -2.2207190 -2.2205858 -2.2200388 -2.2200119 -2.2199515 -2.2199274 -2.2199176 -2.2198556 -2.2189224 -2.2189008 -1.4121188 -1.4114342 -1.4113021 -1.4102024 -1.4096059 -1.4086787 -0.5002299 -0.4306983 0.0165624 0.0525245 0.0700162 0.1048609 0.1144929 0.1582749 0.1604145 0.2379109 0.2541933 0.2624201 0.2681495 0.2711007 0.3687119 0.3718870 0.4259652 0.4744169 0.5893312 0.6872784 0.7116249 0.7727254 0.8258350 0.8443569 0.8732538 0.9318004 0.9716370 1.0246892 1.0503613 1.1094988 1.1609985 1.1980396 1.2231575 1.2495009 1.2973456 1.3468534 1.4709654 1.4810517 1.5153085 1.5685341 1.6158274 1.6286285 1.6809495 1.7220620 1.7404669 1.7804241 1.8127151 1.8386469 1.9103274 1.9286008 1.9330137 1.9822071 1.9883544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1574.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1049.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 287.949 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.029 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.7, HORB = 0.0, DIAG = 2.2 K= 0.07692 0.23077 0.21429 252 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968131 -3.5958022 -3.5930224 -3.5920258 -3.5868490 -3.5860248 -3.4737826 -3.4735802 -2.2207129 -2.2205887 -2.2200502 -2.2200114 -2.2199601 -2.2199339 -2.2199251 -2.2198568 -2.2189382 -2.2189098 -1.4121211 -1.4114349 -1.4113029 -1.4102027 -1.4095967 -1.4086856 -0.4992571 -0.4320084 0.0175709 0.0478483 0.0740175 0.1045512 0.1155864 0.1582406 0.1606219 0.2373188 0.2571439 0.2628102 0.2681401 0.2712967 0.3619270 0.3720943 0.4276866 0.4755128 0.5824750 0.6897529 0.7318580 0.7557939 0.8332942 0.8495834 0.8616113 0.9275166 0.9667259 1.0196590 1.0626116 1.1063379 1.1752464 1.1907364 1.2369308 1.2494175 1.3001732 1.3292946 1.4781437 1.4911612 1.5229483 1.5533439 1.6043846 1.6421828 1.6629140 1.6821537 1.7238928 1.7707994 1.8398232 1.8645359 1.9047300 1.9265645 1.9486692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1601.002 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1097.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 339.285 Mflops Seclr4(Backtransform (CPU)) : 0.040 251.051 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.07692 0.23077 0.28571 253 MATRIX SIZE 727 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968138 -3.5958024 -3.5930225 -3.5920259 -3.5868492 -3.5860256 -3.4737820 -3.4735808 -2.2207145 -2.2205944 -2.2200527 -2.2200229 -2.2199666 -2.2199428 -2.2199209 -2.2198753 -2.2189458 -2.2189186 -1.4121238 -1.4114357 -1.4113041 -1.4102031 -1.4095864 -1.4086931 -0.4981336 -0.4335060 0.0192285 0.0430010 0.0775798 0.1042624 0.1167300 0.1582108 0.1608213 0.2368959 0.2598284 0.2637027 0.2681330 0.2715245 0.3566934 0.3729195 0.4237034 0.4778240 0.5816659 0.6906808 0.7351930 0.7569288 0.8392872 0.8490578 0.8562071 0.9247426 0.9546574 1.0226918 1.0713550 1.1014632 1.1756332 1.2029270 1.2211264 1.2750136 1.3045426 1.3284346 1.4546831 1.4872011 1.5439119 1.5508615 1.5990330 1.6275724 1.6348350 1.6678043 1.7404674 1.7716233 1.8394176 1.8830316 1.9142927 1.9314673 1.9557545 1.9975311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 729 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 729 128 allocate hpanel 0.7 MB dimensions 729 128 allocate spanelus 0.7 MB dimensions 729 128 allocate slen 0.7 MB dimensions 729 128 allocate x2 0.7 MB dimensions 729 128 allocate legendre 9.3 MB dimensions 729 13 128 allocate al,bl (row) 0.2 MB dimensions 729 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 729 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3228.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.520 153.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 322.850 Mflops Seclr4(Backtransform (CPU)) : 0.040 252.434 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 4.2 K= 0.07692 0.23077 0.35714 254 MATRIX SIZE 729 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968145 -3.5958028 -3.5930223 -3.5920260 -3.5868487 -3.5860262 -3.4737815 -3.4735813 -2.2207238 -2.2206079 -2.2200437 -2.2200209 -2.2199724 -2.2199432 -2.2199257 -2.2198811 -2.2189471 -2.2189071 -1.4121263 -1.4114364 -1.4113048 -1.4102037 -1.4095769 -1.4087000 -0.4970768 -0.4348989 0.0216195 0.0381290 0.0803970 0.1040360 0.1177144 0.1581924 0.1609763 0.2366595 0.2612253 0.2654402 0.2681524 0.2717361 0.3539416 0.3737877 0.4166887 0.4792771 0.5872714 0.6883363 0.7220783 0.7742593 0.8392289 0.8480570 0.8612972 0.9168297 0.9446792 1.0281155 1.0751789 1.0972246 1.1831804 1.1955826 1.2178048 1.2862632 1.3249973 1.3460938 1.4275132 1.4636796 1.5431265 1.5545180 1.5807311 1.6164005 1.6289651 1.6819250 1.7499250 1.7880449 1.8378842 1.8692113 1.9270826 1.9363690 1.9651323 1.9925931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.8 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1814.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1029.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 317.565 Mflops Seclr4(Backtransform (CPU)) : 0.040 249.672 Mflops TIME HAMILT (CPU) = 1.9, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.07692 0.23077 0.42857 255 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968139 -3.5958025 -3.5930220 -3.5920256 -3.5868484 -3.5860268 -3.4737812 -3.4735816 -2.2207195 -2.2205804 -2.2200280 -2.2200191 -2.2199616 -2.2199350 -2.2199131 -2.2198884 -2.2189579 -2.2189031 -1.4121277 -1.4114366 -1.4113054 -1.4102038 -1.4095702 -1.4087046 -0.4963179 -0.4358894 0.0246949 0.0334817 0.0822051 0.1038971 0.1183772 0.1581817 0.1610721 0.2365579 0.2617020 0.2669887 0.2682884 0.2718656 0.3532185 0.3744792 0.4102848 0.4795255 0.5956437 0.6815795 0.7154587 0.7841840 0.8366300 0.8581613 0.8658686 0.8995442 0.9434771 1.0274835 1.0785403 1.1011183 1.1722357 1.1903011 1.2262350 1.2954275 1.3464850 1.3716192 1.4096275 1.4313521 1.5302955 1.5440250 1.5697571 1.5959430 1.6603432 1.7149283 1.7375807 1.7929846 1.8430420 1.8686407 1.9079936 1.9402613 1.9659752 1.9933032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1417.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1093.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 218.038 Mflops Seclr4(Backtransform (CPU)) : 0.040 250.361 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 2.8 K= 0.07692 0.23077 0.50000 256 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968140 -3.5958026 -3.5930221 -3.5920248 -3.5868487 -3.5860277 -3.4737810 -3.4735817 -2.2207183 -2.2205806 -2.2200263 -2.2200014 -2.2199660 -2.2199414 -2.2199191 -2.2198824 -2.2189714 -2.2189277 -1.4121282 -1.4114366 -1.4113057 -1.4102039 -1.4095679 -1.4087066 -0.4960412 -0.4362489 0.0273685 0.0302676 0.0828251 0.1038505 0.1186097 0.1581821 0.1611026 0.2365295 0.2618191 0.2674477 0.2684738 0.2718998 0.3532398 0.3747549 0.4076683 0.4794516 0.5999281 0.6773284 0.7140181 0.7866974 0.8364619 0.8630256 0.8769286 0.8821071 0.9443067 1.0252879 1.0804457 1.1067789 1.1600450 1.1910862 1.2327897 1.2967274 1.3597778 1.3952666 1.3965262 1.4096319 1.5240385 1.5328202 1.5763215 1.5830335 1.6930794 1.7003089 1.7455707 1.8093495 1.8106961 1.8758064 1.9335939 1.9345470 1.9440473 1.9838738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1542.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1057.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 308.455 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.795 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.07692 0.26923 0.00000 257 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5966640 -3.5955235 -3.5933063 -3.5921801 -3.5867988 -3.5860698 -3.4737691 -3.4735882 -2.2206943 -2.2205784 -2.2200426 -2.2200191 -2.2199658 -2.2199365 -2.2198933 -2.2198392 -2.2189146 -2.2188941 -1.4122336 -1.4115018 -1.4113473 -1.4102561 -1.4095222 -1.4086762 -0.4935441 -0.4288310 0.0218920 0.0540214 0.0572639 0.1071174 0.1074746 0.1557719 0.1643186 0.2339901 0.2510920 0.2567930 0.2625256 0.2652805 0.3679059 0.3784334 0.4081974 0.4737541 0.6134883 0.6739522 0.6971628 0.7957045 0.8136551 0.8726420 0.8883076 0.9352979 0.9601663 1.0285477 1.0301653 1.1261341 1.1398694 1.1530095 1.2364396 1.2748633 1.3260345 1.3482614 1.4435246 1.4925446 1.5417977 1.5842929 1.6429501 1.6463704 1.6823125 1.7516240 1.8012259 1.8139605 1.8328429 1.8419199 1.8661901 1.8829057 1.8954066 1.9516675 1.9865151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 723.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.500 91.240 Mflops Seclr4(Backtransform (CPU)) : 0.040 250.868 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 6.1 K= 0.07692 0.26923 0.07143 258 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966645 -3.5955241 -3.5933062 -3.5921798 -3.5867991 -3.5860704 -3.4737690 -3.4735883 -2.2206978 -2.2205824 -2.2200578 -2.2200225 -2.2199765 -2.2199413 -2.2199150 -2.2198454 -2.2189249 -2.2189020 -1.4122346 -1.4115023 -1.4113475 -1.4102559 -1.4095203 -1.4086774 -0.4933296 -0.4291017 0.0215408 0.0502610 0.0614529 0.1067206 0.1080163 0.1558287 0.1643116 0.2337357 0.2516647 0.2568876 0.2625247 0.2653270 0.3654310 0.3788115 0.4113255 0.4731529 0.6055572 0.6824847 0.6988861 0.7855563 0.8201548 0.8722739 0.8886010 0.9291472 0.9675701 1.0219679 1.0349504 1.1182977 1.1480829 1.1648887 1.2317973 1.2618589 1.3263439 1.3543633 1.4518840 1.4853481 1.5424161 1.5883833 1.6179948 1.6566222 1.7093584 1.7442131 1.7598573 1.8073156 1.8327165 1.8528546 1.8696006 1.8796901 1.9195444 1.9523875 1.9961819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1581.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 862.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.750 184.002 Mflops Seclr4(Backtransform (CPU)) : 0.040 248.984 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 3.3 K= 0.07692 0.26923 0.14286 259 MATRIX SIZE 724 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966649 -3.5955245 -3.5933062 -3.5921800 -3.5867992 -3.5860704 -3.4737687 -3.4735886 -2.2207057 -2.2205832 -2.2200627 -2.2200226 -2.2199767 -2.2199462 -2.2199244 -2.2198536 -2.2189307 -2.2189025 -1.4122365 -1.4115034 -1.4113480 -1.4102562 -1.4095141 -1.4086808 -0.4927190 -0.4298694 0.0207174 0.0455389 0.0672391 0.1063258 0.1088009 0.1559843 0.1642911 0.2331365 0.2530509 0.2572610 0.2625173 0.2654622 0.3607104 0.3795692 0.4175645 0.4719663 0.5907005 0.6924216 0.7107409 0.7676441 0.8279279 0.8691847 0.8901197 0.9222894 0.9770652 1.0124701 1.0436291 1.1119027 1.1609474 1.1868543 1.2221213 1.2390335 1.3296737 1.3527228 1.4688389 1.4897056 1.5262261 1.5777316 1.6362536 1.6504298 1.7099373 1.7183378 1.7639196 1.7757108 1.8197603 1.8562946 1.8731740 1.9030168 1.9431747 1.9582262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.5 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1111.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 338.195 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.062 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.07692 0.26923 0.21429 260 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966653 -3.5955245 -3.5933058 -3.5921792 -3.5868006 -3.5860702 -3.4737683 -3.4735890 -2.2206966 -2.2205868 -2.2200589 -2.2200104 -2.2199815 -2.2199352 -2.2199191 -2.2198624 -2.2189192 -2.2189162 -1.4122393 -1.4115049 -1.4113486 -1.4102564 -1.4095050 -1.4086858 -0.4918098 -0.4310052 0.0199338 0.0408706 0.0730769 0.1060438 0.1096064 0.1562018 0.1642645 0.2324722 0.2544417 0.2581438 0.2625211 0.2656567 0.3570938 0.3805011 0.4213580 0.4718817 0.5779028 0.6943891 0.7324833 0.7484288 0.8330603 0.8626428 0.8941409 0.9182288 0.9772872 1.0109866 1.0550336 1.1105658 1.1720939 1.1843390 1.2219478 1.2409671 1.3180616 1.3521178 1.4765482 1.4914405 1.5273596 1.5765278 1.6345764 1.6419364 1.6853811 1.6966959 1.7485346 1.7968670 1.8335411 1.8546802 1.8752682 1.8911429 1.9653663 1.9848948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1154.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1120.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 334.279 Mflops Seclr4(Backtransform (CPU)) : 0.040 246.387 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.07692 0.26923 0.28571 261 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966660 -3.5955246 -3.5933057 -3.5921790 -3.5868005 -3.5860711 -3.4737678 -3.4735895 -2.2206956 -2.2205840 -2.2200611 -2.2200182 -2.2199780 -2.2199510 -2.2199192 -2.2198754 -2.2189400 -2.2189137 -1.4122424 -1.4115067 -1.4113494 -1.4102567 -1.4094949 -1.4086918 -0.4907602 -0.4323066 0.0196847 0.0362704 0.0784078 0.1058702 0.1102925 0.1564276 0.1642273 0.2319329 0.2552471 0.2595324 0.2625450 0.2658582 0.3562088 0.3815385 0.4191297 0.4738383 0.5711518 0.6923185 0.7312825 0.7537469 0.8364200 0.8578229 0.8996129 0.9120839 0.9692312 1.0221267 1.0632948 1.1104550 1.1638643 1.1835781 1.2194759 1.2749578 1.2957875 1.3598399 1.4495434 1.4996606 1.5430271 1.5853416 1.6127000 1.6275089 1.6610374 1.6858516 1.7645135 1.8047300 1.8312493 1.8683343 1.8774691 1.8940755 1.9793144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1587.826 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.890 131.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 287.065 Mflops Seclr4(Backtransform (CPU)) : 0.020 499.344 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 4.8 K= 0.07692 0.26923 0.35714 262 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966657 -3.5955247 -3.5933061 -3.5921791 -3.5868001 -3.5860710 -3.4737674 -3.4735900 -2.2207056 -2.2205832 -2.2200626 -2.2200186 -2.2199644 -2.2199478 -2.2199185 -2.2198825 -2.2189448 -2.2188970 -1.4122453 -1.4115081 -1.4113501 -1.4102573 -1.4094857 -1.4086971 -0.4897738 -0.4335201 0.0202928 0.0318621 0.0826988 0.1057968 0.1107664 0.1566170 0.1641914 0.2315799 0.2556098 0.2608293 0.2626412 0.2659882 0.3584079 0.3825723 0.4118302 0.4761072 0.5715680 0.6837589 0.7220156 0.7683977 0.8416712 0.8575938 0.9009462 0.9053795 0.9621036 1.0365174 1.0661281 1.1046675 1.1660428 1.1823138 1.2134408 1.2784328 1.3205826 1.3621616 1.4318963 1.4832733 1.5403038 1.5909913 1.5954904 1.6266662 1.6536024 1.6886905 1.7721453 1.8128764 1.8250313 1.8648476 1.8741074 1.9310774 1.9759264 1.9979835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2117.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1656.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 523.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.773 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.07692 0.26923 0.42857 263 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966658 -3.5955250 -3.5933056 -3.5921791 -3.5868000 -3.5860722 -3.4737670 -3.4735903 -2.2207076 -2.2205740 -2.2200448 -2.2200157 -2.2199599 -2.2199439 -2.2199253 -2.2198865 -2.2189514 -2.2189023 -1.4122471 -1.4115092 -1.4113504 -1.4102574 -1.4094794 -1.4087009 -0.4890659 -0.4343850 0.0218842 0.0278500 0.0854812 0.1057961 0.1110093 0.1567428 0.1641687 0.2314021 0.2557680 0.2615338 0.2628788 0.2660067 0.3624913 0.3834944 0.4033137 0.4772031 0.5763596 0.6721729 0.7196042 0.7747708 0.8523446 0.8600446 0.8868112 0.9092623 0.9582732 1.0429279 1.0679525 1.1038908 1.1665110 1.1832564 1.2062068 1.2735962 1.3613088 1.3670017 1.4210661 1.4496276 1.5334198 1.5657745 1.6005441 1.6388337 1.6544045 1.7223589 1.7430942 1.8145384 1.8408759 1.8571094 1.8740970 1.9317380 1.9792439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2551.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1319.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 383.616 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.07692 0.26923 0.50000 264 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5966658 -3.5955247 -3.5933059 -3.5921789 -3.5868004 -3.5860725 -3.4737669 -3.4735904 -2.2207047 -2.2205675 -2.2200397 -2.2200204 -2.2199649 -2.2199546 -2.2199099 -2.2198912 -2.2189660 -2.2189023 -1.4122479 -1.4115095 -1.4113504 -1.4102572 -1.4094772 -1.4087025 -0.4888078 -0.4346992 0.0242282 0.0246760 0.0864451 0.1058107 0.1110781 0.1567856 0.1641591 0.2313482 0.2558131 0.2617097 0.2630347 0.2659852 0.3648787 0.3840089 0.3990803 0.4774344 0.5792775 0.6667536 0.7193622 0.7760953 0.8583310 0.8675840 0.8737304 0.9107899 0.9571744 1.0424307 1.0693559 1.1077743 1.1681463 1.1717688 1.2146036 1.2670986 1.3742707 1.3971991 1.4042686 1.4246271 1.5385738 1.5470915 1.6034165 1.6336404 1.6844057 1.7011984 1.7591743 1.8178808 1.8191290 1.8637738 1.8737182 1.9522193 1.9562512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1602.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 491.469 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.07692 0.30769 0.00000 265 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5964828 -3.5952303 -3.5936062 -3.5923647 -3.5867454 -3.5861213 -3.4737535 -3.4735984 -2.2206625 -2.2205613 -2.2200410 -2.2200156 -2.2199692 -2.2199651 -2.2199005 -2.2198631 -2.2189081 -2.2188974 -1.4123362 -1.4117019 -1.4112536 -1.4103183 -1.4094261 -1.4086914 -0.4853646 -0.4287936 0.0234641 0.0435778 0.0574260 0.1067018 0.1093842 0.1510608 0.1709598 0.2289160 0.2505851 0.2519674 0.2565110 0.2598672 0.3575776 0.3844617 0.4005972 0.4711070 0.6245882 0.6722191 0.7030609 0.7868359 0.8178602 0.8798414 0.8860843 0.9291293 0.9704903 1.0318649 1.0346812 1.1223582 1.1445952 1.1500710 1.2171221 1.3002441 1.3233928 1.3809409 1.4307842 1.5201303 1.5534069 1.5947877 1.6408808 1.6435106 1.7073987 1.7375793 1.7851843 1.7942894 1.8312830 1.8347051 1.8890429 1.9005438 1.9238541 1.9389362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1455.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 457.855 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.07692 0.30769 0.07143 266 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964827 -3.5952299 -3.5936058 -3.5923645 -3.5867450 -3.5861210 -3.4737534 -3.4735985 -2.2206528 -2.2205545 -2.2200411 -2.2200093 -2.2199767 -2.2199551 -2.2198927 -2.2198517 -2.2188986 -2.2188904 -1.4123370 -1.4117024 -1.4112536 -1.4103179 -1.4094240 -1.4086919 -0.4851684 -0.4290168 0.0227137 0.0411398 0.0606788 0.1067244 0.1094661 0.1511265 0.1709533 0.2287316 0.2503783 0.2525214 0.2565190 0.2599145 0.3561482 0.3854394 0.4031017 0.4705193 0.6131705 0.6836249 0.7041589 0.7777076 0.8221068 0.8764408 0.8890809 0.9296396 0.9749623 1.0250842 1.0381007 1.1235248 1.1424057 1.1636263 1.2139520 1.2744658 1.3447983 1.3749475 1.4401491 1.5085779 1.5503119 1.5870150 1.6421428 1.6796343 1.7013061 1.7256741 1.7593843 1.8030051 1.8314264 1.8444499 1.8677225 1.8953712 1.9265978 1.9696661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1053.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 235.153 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.5 K= 0.07692 0.30769 0.14286 267 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964833 -3.5952301 -3.5936056 -3.5923646 -3.5867453 -3.5861211 -3.4737531 -3.4735988 -2.2206513 -2.2205664 -2.2200465 -2.2200083 -2.2199925 -2.2199539 -2.2199187 -2.2198502 -2.2189154 -2.2188888 -1.4123397 -1.4117039 -1.4112539 -1.4103182 -1.4094181 -1.4086945 -0.4846102 -0.4296510 0.0208121 0.0367041 0.0672280 0.1067640 0.1096690 0.1512964 0.1709312 0.2282599 0.2501393 0.2536108 0.2565255 0.2600384 0.3538165 0.3871064 0.4093008 0.4691120 0.5933708 0.6965220 0.7134986 0.7600871 0.8275714 0.8682495 0.8967639 0.9301589 0.9862485 1.0145876 1.0437353 1.1223331 1.1518707 1.1825410 1.2102584 1.2409395 1.3548811 1.3714604 1.4532649 1.5018953 1.5259983 1.5998622 1.6516650 1.6815924 1.7060484 1.7325764 1.7493049 1.7697376 1.8165621 1.8408763 1.8764038 1.8994908 1.9353888 1.9935213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.9 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1814.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1524.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 470.467 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.516 Mflops TIME HAMILT (CPU) = 1.8, HNS = 2.5, HORB = 0.0, DIAG = 1.4 K= 0.07692 0.30769 0.21429 268 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964845 -3.5952305 -3.5936058 -3.5923659 -3.5867469 -3.5861212 -3.4737528 -3.4735992 -2.2206645 -2.2205774 -2.2200644 -2.2200305 -2.2200048 -2.2199594 -2.2199161 -2.2198779 -2.2189278 -2.2189143 -1.4123431 -1.4117060 -1.4112549 -1.4103188 -1.4094100 -1.4086984 -0.4837799 -0.4305918 0.0185717 0.0321550 0.0744297 0.1067967 0.1098615 0.1515356 0.1708893 0.2276888 0.2500168 0.2546672 0.2565734 0.2601943 0.3533191 0.3885920 0.4152544 0.4681140 0.5754563 0.6958618 0.7292946 0.7473689 0.8306715 0.8614714 0.9014036 0.9318234 0.9980433 1.0087779 1.0527060 1.1214538 1.1617670 1.1816667 1.2083168 1.2395545 1.3269067 1.3841191 1.4617030 1.4795471 1.5479853 1.6011896 1.6296163 1.6840658 1.7058406 1.7115318 1.7646769 1.7861838 1.7942709 1.8280318 1.8804831 1.8936131 1.9702499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1784.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1499.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 467.047 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.07692 0.30769 0.28571 269 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964840 -3.5952303 -3.5936059 -3.5923657 -3.5867456 -3.5861213 -3.4737523 -3.4735996 -2.2206583 -2.2205799 -2.2200708 -2.2200321 -2.2199729 -2.2199411 -2.2199067 -2.2198688 -2.2189105 -2.2188976 -1.4123467 -1.4117082 -1.4112555 -1.4103190 -1.4094001 -1.4087018 -0.4828218 -0.4316721 0.0167818 0.0278025 0.0812288 0.1068510 0.1098679 0.1517951 0.1708524 0.2271913 0.2499938 0.2553539 0.2567193 0.2603212 0.3560432 0.3899155 0.4163273 0.4691799 0.5631118 0.6861774 0.7265370 0.7580446 0.8322088 0.8605632 0.8979908 0.9364083 0.9945261 1.0246150 1.0604094 1.1246535 1.1581146 1.1627944 1.2154611 1.2737168 1.2931081 1.3784168 1.4534914 1.4902639 1.5504668 1.6038650 1.6260119 1.6607950 1.6839613 1.7191001 1.7656296 1.7875142 1.8009348 1.8495207 1.8649015 1.8998531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1393.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 545.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.07692 0.30769 0.35714 270 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964843 -3.5952303 -3.5936058 -3.5923654 -3.5867458 -3.5861217 -3.4737520 -3.4736000 -2.2206577 -2.2205800 -2.2200644 -2.2200325 -2.2199764 -2.2199551 -2.2199085 -2.2198772 -2.2189318 -2.2189001 -1.4123497 -1.4117104 -1.4112561 -1.4103192 -1.4093916 -1.4087060 -0.4819222 -0.4326828 0.0159378 0.0238096 0.0868955 0.1069854 0.1095275 0.1520206 0.1708179 0.2268365 0.2500085 0.2556035 0.2569429 0.2603568 0.3621918 0.3910484 0.4108180 0.4718656 0.5580997 0.6700493 0.7246925 0.7685222 0.8352916 0.8641009 0.8920631 0.9402656 0.9902933 1.0438850 1.0634602 1.1217060 1.1495542 1.1627204 1.2201342 1.2658335 1.3117650 1.3658293 1.4441116 1.4951832 1.5336600 1.6136700 1.6341581 1.6377348 1.6899154 1.7136441 1.7638221 1.7682374 1.8031472 1.8654157 1.8814334 1.9243405 1.9847097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1814.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1360.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 343.314 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.516 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 0.07692 0.30769 0.42857 271 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964845 -3.5952305 -3.5936059 -3.5923653 -3.5867461 -3.5861224 -3.4737517 -3.4736003 -2.2206651 -2.2205789 -2.2200675 -2.2200316 -2.2199726 -2.2199546 -2.2199226 -2.2198835 -2.2189431 -2.2189054 -1.4123517 -1.4117117 -1.4112564 -1.4103198 -1.4093855 -1.4087089 -0.4812772 -0.4334049 0.0162484 0.0204212 0.0907605 0.1073107 0.1088368 0.1521691 0.1707916 0.2266444 0.2500373 0.2556348 0.2571033 0.2603270 0.3707088 0.3919357 0.4013190 0.4739179 0.5589823 0.6553809 0.7252829 0.7724036 0.8414758 0.8632299 0.8926347 0.9408731 0.9882792 1.0487024 1.0729558 1.1128407 1.1483579 1.1822999 1.2017198 1.2499580 1.3425168 1.3759847 1.4246522 1.4666531 1.5463668 1.6009189 1.6368202 1.6463876 1.6907905 1.7249597 1.7393839 1.7672858 1.8028746 1.8716684 1.8902486 1.9507912 1.9778477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1366.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 481.330 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.07692 0.30769 0.50000 272 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5964845 -3.5952305 -3.5936055 -3.5923652 -3.5867464 -3.5861233 -3.4737516 -3.4736004 -2.2206636 -2.2205743 -2.2200573 -2.2200301 -2.2199706 -2.2199667 -2.2199090 -2.2198917 -2.2189585 -2.2189134 -1.4123525 -1.4117122 -1.4112563 -1.4103198 -1.4093835 -1.4087101 -0.4810423 -0.4336675 0.0173739 0.0182397 0.0921592 0.1077849 0.1081696 0.1522227 0.1707841 0.2265857 0.2500476 0.2556267 0.2571523 0.2603034 0.3764958 0.3935365 0.3936988 0.4745542 0.5604795 0.6493191 0.7257583 0.7730413 0.8462084 0.8593529 0.8956331 0.9401285 0.9877889 1.0469544 1.0790198 1.1108148 1.1509104 1.1875559 1.1975189 1.2378387 1.3593002 1.3865817 1.4252794 1.4342250 1.5664173 1.5778694 1.6443637 1.6632356 1.6872784 1.6959922 1.7633400 1.7728760 1.7908906 1.8665129 1.8923857 1.9671200 1.9760962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1769.976 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 611.844 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.113 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.07692 0.34615 0.00000 273 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5962720 -3.5949246 -3.5939178 -3.5925810 -3.5866878 -3.5861771 -3.4737370 -3.4736101 -2.2206492 -2.2205731 -2.2200536 -2.2200301 -2.2199984 -2.2199970 -2.2198987 -2.2198761 -2.2189110 -2.2189042 -1.4124185 -1.4118933 -1.4111543 -1.4103887 -1.4093276 -1.4087196 -0.4768277 -0.4296398 0.0198409 0.0319442 0.0640700 0.1084595 0.1120368 0.1461622 0.1780756 0.2238865 0.2476589 0.2489690 0.2508936 0.2544893 0.3502110 0.3805599 0.4026390 0.4671892 0.6364269 0.6738474 0.7099314 0.7763312 0.8158631 0.8655086 0.8900118 0.9220221 0.9736742 1.0431679 1.0637338 1.0951978 1.1627840 1.1739836 1.1949837 1.3149518 1.3222416 1.4173318 1.4261824 1.5451068 1.5530513 1.5869848 1.6175626 1.6602127 1.7015548 1.7293628 1.7583379 1.7732869 1.8064392 1.8644654 1.9227530 1.9288334 1.9557926 1.9703708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1589.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 492.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 485.664 Mflops TIME HAMILT (CPU) = 1.2, HNS = 3.5, HORB = 0.0, DIAG = 1.3 K= 0.07692 0.34615 0.07143 274 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5962715 -3.5949247 -3.5939175 -3.5925802 -3.5866871 -3.5861766 -3.4737369 -3.4736102 -2.2206413 -2.2205587 -2.2200481 -2.2200232 -2.2199945 -2.2199711 -2.2198959 -2.2198608 -2.2189028 -2.2188887 -1.4124190 -1.4118938 -1.4111544 -1.4103886 -1.4093257 -1.4087197 -0.4766539 -0.4298118 0.0190174 0.0303645 0.0664565 0.1084967 0.1121150 0.1462324 0.1780694 0.2237887 0.2470030 0.2494747 0.2510554 0.2545222 0.3496243 0.3831594 0.4034885 0.4667226 0.6219926 0.6864881 0.7108388 0.7681094 0.8189780 0.8683002 0.8857795 0.9273926 0.9761187 1.0390633 1.0625686 1.1042347 1.1605417 1.1768032 1.1967527 1.2862117 1.3447996 1.4069741 1.4377573 1.5252031 1.5443191 1.5945105 1.6527173 1.6584093 1.7021423 1.7130912 1.7403018 1.8016651 1.8122133 1.8402610 1.9031491 1.9271331 1.9679199 1.9902577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1468.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 475.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.07692 0.34615 0.14286 275 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5962718 -3.5949244 -3.5939175 -3.5925804 -3.5866872 -3.5861764 -3.4737367 -3.4736104 -2.2206390 -2.2205687 -2.2200559 -2.2200219 -2.2200029 -2.2199643 -2.2199034 -2.2198517 -2.2189123 -2.2188933 -1.4124214 -1.4118955 -1.4111548 -1.4103888 -1.4093201 -1.4087212 -0.4761596 -0.4303015 0.0168160 0.0267732 0.0722408 0.1085679 0.1123115 0.1464219 0.1780457 0.2235274 0.2460780 0.2498890 0.2514902 0.2546016 0.3493441 0.3886802 0.4063614 0.4655078 0.5985734 0.6966391 0.7185438 0.7544508 0.8232546 0.8658342 0.8872925 0.9350412 0.9864235 1.0300709 1.0642083 1.1217637 1.1566788 1.1733237 1.2121695 1.2518531 1.3569553 1.3958796 1.4459017 1.4959427 1.5462923 1.6152739 1.6377905 1.7008790 1.7043170 1.7100184 1.7353796 1.7778750 1.7995281 1.8644781 1.8724223 1.9248697 1.9603860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1548.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 381.226 Mflops Seclr4(Backtransform (CPU)) : 0.040 242.325 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 1.6 K= 0.07692 0.34615 0.21429 276 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5962721 -3.5949246 -3.5939178 -3.5925800 -3.5866884 -3.5861762 -3.4737364 -3.4736108 -2.2206405 -2.2205759 -2.2200548 -2.2200268 -2.2200020 -2.2199556 -2.2199110 -2.2198714 -2.2189241 -2.2189048 -1.4124249 -1.4118980 -1.4111556 -1.4103892 -1.4093127 -1.4087234 -0.4754251 -0.4310301 0.0139835 0.0226472 0.0793393 0.1086112 0.1124832 0.1466944 0.1780108 0.2231932 0.2453459 0.2499970 0.2518221 0.2546864 0.3514732 0.3934387 0.4111765 0.4642410 0.5766475 0.6885429 0.7271090 0.7537636 0.8258609 0.8605493 0.8900033 0.9439993 1.0043686 1.0225759 1.0696260 1.1345289 1.1492689 1.1735301 1.2142584 1.2463341 1.3335306 1.3965523 1.4449225 1.4806144 1.5740209 1.5972522 1.6359885 1.6999833 1.7182126 1.7298542 1.7328950 1.7627846 1.7949655 1.8389701 1.8852288 1.9220438 1.9691048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1616.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 458.883 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.07692 0.34615 0.28571 277 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5962723 -3.5949246 -3.5939172 -3.5925802 -3.5866880 -3.5861771 -3.4737360 -3.4736111 -2.2206376 -2.2205753 -2.2200531 -2.2200298 -2.2199996 -2.2199562 -2.2199057 -2.2198774 -2.2189114 -2.2189081 -1.4124287 -1.4119008 -1.4111560 -1.4103894 -1.4093041 -1.4087258 -0.4745790 -0.4318705 0.0113968 0.0186143 0.0864068 0.1085899 0.1124403 0.1469978 0.1779730 0.2228866 0.2448539 0.2499644 0.2518170 0.2547406 0.3569554 0.3963281 0.4146964 0.4643683 0.5594218 0.6704812 0.7284806 0.7648011 0.8263945 0.8609875 0.8880791 0.9547852 1.0135379 1.0318181 1.0750374 1.1371378 1.1412277 1.1678707 1.2107976 1.2764576 1.2959017 1.3766412 1.4647730 1.4699727 1.5682033 1.6056180 1.6485046 1.6783068 1.7139245 1.7168388 1.7340982 1.7750016 1.8219159 1.8296356 1.8644516 1.9393185 1.9985451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1053.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 386.984 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.532 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.07692 0.34615 0.35714 278 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5962726 -3.5949243 -3.5939171 -3.5925799 -3.5866874 -3.5861771 -3.4737357 -3.4736114 -2.2206319 -2.2205762 -2.2200533 -2.2200282 -2.2199803 -2.2199609 -2.2199043 -2.2198755 -2.2189214 -2.2188959 -1.4124320 -1.4119032 -1.4111565 -1.4103896 -1.4092959 -1.4087279 -0.4737855 -0.4326591 0.0096917 0.0149913 0.0925770 0.1084848 0.1120309 0.1472735 0.1779389 0.2226681 0.2445806 0.2498428 0.2515705 0.2547680 0.3657142 0.3978385 0.4127462 0.4667596 0.5490490 0.6504301 0.7302391 0.7721363 0.8270415 0.8600146 0.8934614 0.9606042 1.0153453 1.0506260 1.0774620 1.1304901 1.1439686 1.1561255 1.2261356 1.2562761 1.3028368 1.3650473 1.4432950 1.4899150 1.5569088 1.6115783 1.6563453 1.6712259 1.7084151 1.7197080 1.7278636 1.7619460 1.7967535 1.8748066 1.8868776 1.9488757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1792.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 551.454 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.07692 0.34615 0.42857 279 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5962728 -3.5949247 -3.5939177 -3.5925800 -3.5866878 -3.5861775 -3.4737355 -3.4736116 -2.2206432 -2.2205805 -2.2200638 -2.2200371 -2.2199765 -2.2199665 -2.2199032 -2.2198849 -2.2189358 -2.2188948 -1.4124344 -1.4119049 -1.4111567 -1.4103902 -1.4092904 -1.4087298 -0.4732174 -0.4332247 0.0091662 0.0120886 0.0970964 0.1082684 0.1113681 0.1474618 0.1779120 0.2225457 0.2444586 0.2496649 0.2513166 0.2547782 0.3768741 0.3971545 0.4062777 0.4695500 0.5455905 0.6344464 0.7321353 0.7743784 0.8297807 0.8536787 0.9078506 0.9586713 1.0215086 1.0484110 1.0917510 1.1207827 1.1439120 1.1694736 1.2195647 1.2294220 1.3201439 1.3757790 1.4219374 1.4794450 1.5700527 1.6204391 1.6382660 1.6716122 1.7008348 1.7183659 1.7398561 1.7580679 1.7778646 1.8915779 1.9249038 1.9579929 1.9886159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1176.147 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.850 130.344 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 4.2 K= 0.07692 0.34615 0.50000 280 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5962725 -3.5949246 -3.5939178 -3.5925806 -3.5866883 -3.5861773 -3.4737355 -3.4736117 -2.2206401 -2.2205748 -2.2200677 -2.2200422 -2.2199677 -2.2199621 -2.2199087 -2.2198882 -2.2189127 -2.2189027 -1.4124353 -1.4119056 -1.4111568 -1.4103903 -1.4092884 -1.4087303 -0.4730106 -0.4334304 0.0095563 0.0105182 0.0988878 0.1080909 0.1110100 0.1475298 0.1779003 0.2225106 0.2444311 0.2495765 0.2512212 0.2547813 0.3869476 0.3911064 0.4033456 0.4706359 0.5454343 0.6281034 0.7329533 0.7745962 0.8320038 0.8498125 0.9164551 0.9552073 1.0272981 1.0408280 1.1036675 1.1134208 1.1479475 1.1788521 1.2109509 1.2150346 1.3363497 1.3677858 1.4435410 1.4449565 1.5966435 1.6080760 1.6357443 1.6685258 1.6906588 1.7196138 1.7415188 1.7582588 1.7837913 1.8850588 1.9385162 1.9665738 1.9957144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1784.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1629.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 515.196 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.901 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.07692 0.38462 0.00000 281 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5960332 -3.5946114 -3.5942371 -3.5928233 -3.5866262 -3.5862365 -3.4737199 -3.4736231 -2.2206359 -2.2205782 -2.2200653 -2.2200466 -2.2200135 -2.2200133 -2.2198998 -2.2198783 -2.2189127 -2.2189042 -1.4124724 -1.4120681 -1.4110517 -1.4104673 -1.4092290 -1.4087608 -0.4682223 -0.4315907 0.0143400 0.0214113 0.0740315 0.1103763 0.1150713 0.1411532 0.1854685 0.2190729 0.2439174 0.2439299 0.2484939 0.2493031 0.3457897 0.3710251 0.4109653 0.4619114 0.6488125 0.6777831 0.7169483 0.7651563 0.8090379 0.8492433 0.8954406 0.9152524 0.9702590 1.0521642 1.0680979 1.1101513 1.1687587 1.1869646 1.2135738 1.3001105 1.3430345 1.4311453 1.4444245 1.5198484 1.5699834 1.5921237 1.5985493 1.6234591 1.6984509 1.7179786 1.7423484 1.7612166 1.8413233 1.8917209 1.9393751 1.9584672 1.9817177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1116.975 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 303.376 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.07692 0.38462 0.07143 282 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5960329 -3.5946114 -3.5942364 -3.5928229 -3.5866256 -3.5862360 -3.4737198 -3.4736232 -2.2206300 -2.2205662 -2.2200639 -2.2200405 -2.2200135 -2.2199888 -2.2198969 -2.2198625 -2.2189030 -2.2188944 -1.4124730 -1.4120685 -1.4110518 -1.4104671 -1.4092274 -1.4087605 -0.4680755 -0.4317096 0.0135276 0.0202337 0.0758577 0.1104770 0.1151653 0.1412307 0.1854624 0.2190572 0.2432367 0.2442198 0.2485706 0.2493271 0.3459465 0.3738983 0.4113900 0.4616113 0.6323573 0.6888390 0.7180200 0.7592399 0.8119813 0.8547816 0.8874670 0.9213401 0.9740562 1.0482019 1.0725292 1.1141506 1.1658257 1.1860699 1.2185305 1.2908308 1.3439738 1.4266653 1.4456287 1.5077476 1.5629279 1.5891381 1.6197844 1.6392157 1.6904410 1.7038044 1.7446098 1.7932487 1.8362038 1.8593956 1.9357438 1.9572221 1.9863438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1474.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 592.131 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.07692 0.38462 0.14286 283 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5960328 -3.5946112 -3.5942362 -3.5928228 -3.5866255 -3.5862356 -3.4737197 -3.4736233 -2.2206320 -2.2205783 -2.2200584 -2.2200431 -2.2200019 -2.2199659 -2.2199010 -2.2198773 -2.2189185 -2.2189047 -1.4124753 -1.4120703 -1.4110522 -1.4104678 -1.4092227 -1.4087611 -0.4676586 -0.4320487 0.0113045 0.0172995 0.0806062 0.1107053 0.1154157 0.1414430 0.1854409 0.2190137 0.2422319 0.2443003 0.2485695 0.2493660 0.3474750 0.3810017 0.4127021 0.4607956 0.6067264 0.6896254 0.7252952 0.7538619 0.8168310 0.8617896 0.8802781 0.9281286 0.9879332 1.0395750 1.0821021 1.1251364 1.1576427 1.1824149 1.2346388 1.2651278 1.3511916 1.4008440 1.4486407 1.4901780 1.5746673 1.5827681 1.6246003 1.6721475 1.6797518 1.7197589 1.7486507 1.8014697 1.8201046 1.8524611 1.9090221 1.9482609 1.9825878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1529.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 475.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.07692 0.38462 0.21429 284 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5960326 -3.5946110 -3.5942360 -3.5928223 -3.5866268 -3.5862352 -3.4737194 -3.4736236 -2.2206122 -2.2205704 -2.2200598 -2.2200368 -2.2200009 -2.2199659 -2.2199018 -2.2198684 -2.2189259 -2.2188975 -1.4124787 -1.4120732 -1.4110526 -1.4104678 -1.4092158 -1.4087618 -0.4670397 -0.4325555 0.0083048 0.0136404 0.0868354 0.1109264 0.1157014 0.1417614 0.1854087 0.2189676 0.2412020 0.2443014 0.2482145 0.2493732 0.3517916 0.3894445 0.4149466 0.4598145 0.5819765 0.6730166 0.7314344 0.7606264 0.8207812 0.8596450 0.8813441 0.9394626 1.0082400 1.0329468 1.0898663 1.1405239 1.1490588 1.1743784 1.2381858 1.2595996 1.3359778 1.3889422 1.4328429 1.4856458 1.5717593 1.6024450 1.6158051 1.6720139 1.7173195 1.7309989 1.7562300 1.7752054 1.8039319 1.8816204 1.8965474 1.9207668 1.9879985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1535.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 692.210 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.0 K= 0.07692 0.38462 0.28571 285 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5960333 -3.5946113 -3.5942358 -3.5928219 -3.5866260 -3.5862365 -3.4737192 -3.4736238 -2.2206142 -2.2205775 -2.2200592 -2.2200334 -2.2199958 -2.2199632 -2.2199010 -2.2198722 -2.2189136 -2.2189052 -1.4124827 -1.4120763 -1.4110533 -1.4104681 -1.4092083 -1.4087626 -0.4663285 -0.4331432 0.0053753 0.0099394 0.0932973 0.1110428 0.1158015 0.1421306 0.1853736 0.2189449 0.2403476 0.2442391 0.2474944 0.2493764 0.3593149 0.3964038 0.4175052 0.4595514 0.5609060 0.6506591 0.7345778 0.7700465 0.8213621 0.8569276 0.8861930 0.9562242 1.0175737 1.0434811 1.0926865 1.1446939 1.1471558 1.1676367 1.2261911 1.2802663 1.3038358 1.3714559 1.4459761 1.4656749 1.5723140 1.6072298 1.6232248 1.6855642 1.6936674 1.7397729 1.7596665 1.7883935 1.8136435 1.8631467 1.8844394 1.9545253 1.9982633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1535.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 501.499 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.532 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.07692 0.38462 0.35714 286 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5960337 -3.5946112 -3.5942359 -3.5928224 -3.5866253 -3.5862362 -3.4737189 -3.4736241 -2.2206076 -2.2205788 -2.2200707 -2.2200427 -2.2199820 -2.2199627 -2.2198947 -2.2198768 -2.2189055 -2.2188840 -1.4124863 -1.4120791 -1.4110537 -1.4104683 -1.4092010 -1.4087630 -0.4656630 -0.4336977 0.0032092 0.0066287 0.0991069 0.1110082 0.1155199 0.1424783 0.1853377 0.2189514 0.2397533 0.2441208 0.2466639 0.2493961 0.3695911 0.4001638 0.4179740 0.4612251 0.5457891 0.6289311 0.7374565 0.7752872 0.8200847 0.8505681 0.9021187 0.9683518 1.0201855 1.0604536 1.0955856 1.1351491 1.1467902 1.1686044 1.2348794 1.2530537 1.3019821 1.3651429 1.4320919 1.4764483 1.5822129 1.5926653 1.6137170 1.6867333 1.7064379 1.7240966 1.7595484 1.7968294 1.8263597 1.8573176 1.9084432 1.9832399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1061.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 263.613 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.793 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.8, HORB = 0.0, DIAG = 2.3 K= 0.07692 0.38462 0.42857 287 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5960337 -3.5946110 -3.5942360 -3.5928224 -3.5866258 -3.5862366 -3.4737188 -3.4736242 -2.2206148 -2.2205801 -2.2200720 -2.2200438 -2.2199724 -2.2199698 -2.2198968 -2.2198827 -2.2189262 -2.2188944 -1.4124887 -1.4120810 -1.4110538 -1.4104688 -1.4091961 -1.4087640 -0.4651873 -0.4340971 0.0021900 0.0040762 0.1035443 0.1107491 0.1149030 0.1427282 0.1853153 0.2189737 0.2394189 0.2439583 0.2460560 0.2494096 0.3813734 0.3997461 0.4152709 0.4641546 0.5379323 0.6123682 0.7398142 0.7768688 0.8201315 0.8434163 0.9222654 0.9695498 1.0285160 1.0561238 1.1112730 1.1284947 1.1514254 1.1711781 1.2121646 1.2506561 1.3005655 1.3638834 1.4264968 1.4843003 1.5793159 1.5957142 1.6061679 1.6604618 1.7007598 1.7579871 1.7695340 1.7794696 1.8093470 1.9043614 1.9268082 1.9854068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2509.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1568.196 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 512.064 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.07692 0.38462 0.50000 288 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5960339 -3.5946111 -3.5942364 -3.5928228 -3.5866265 -3.5862356 -3.4737187 -3.4736243 -2.2206158 -2.2205915 -2.2200800 -2.2200485 -2.2199848 -2.2199677 -2.2198989 -2.2198865 -2.2189050 -2.2189021 -1.4124898 -1.4120816 -1.4110542 -1.4104689 -1.4091945 -1.4087642 -0.4650144 -0.4342426 0.0022613 0.0027683 0.1054548 0.1104437 0.1145269 0.1428172 0.1853068 0.2189848 0.2393133 0.2438681 0.2458446 0.2494208 0.3908003 0.3947792 0.4135283 0.4655655 0.5359262 0.6059098 0.7407590 0.7770121 0.8207718 0.8401614 0.9332066 0.9663505 1.0376229 1.0455633 1.1200498 1.1286391 1.1595159 1.1724197 1.1912321 1.2494608 1.3119090 1.3476351 1.4571937 1.4574442 1.5932241 1.5941178 1.6096160 1.6314305 1.7101154 1.7588468 1.7624762 1.7955046 1.8041752 1.9082917 1.9530618 1.9683179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1561.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 526.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.07692 0.42308 0.00000 289 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5957702 -3.5945575 -3.5942952 -3.5930879 -3.5865619 -3.5862993 -3.4737026 -3.4736373 -2.2205978 -2.2205777 -2.2200731 -2.2200548 -2.2200251 -2.2200181 -2.2199152 -2.2198874 -2.2189182 -2.2189135 -1.4124934 -1.4122189 -1.4109477 -1.4105532 -1.4091331 -1.4088147 -0.4598629 -0.4348032 0.0094099 0.0132036 0.0848260 0.1107987 0.1184853 0.1361080 0.1928485 0.2146266 0.2388518 0.2402045 0.2454420 0.2467040 0.3441632 0.3617741 0.4203584 0.4553345 0.6611956 0.6820815 0.7233478 0.7541156 0.8025555 0.8329036 0.9011473 0.9101581 0.9710110 1.0410085 1.0642293 1.1273166 1.1853503 1.2068423 1.2542224 1.2818389 1.3626965 1.4424817 1.4568822 1.4873499 1.5214287 1.5723592 1.6233804 1.6398693 1.6659942 1.7012954 1.7196469 1.8110387 1.8878407 1.8955572 1.9420552 1.9520395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1271.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 353.575 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.07692 0.42308 0.07143 290 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5957697 -3.5945572 -3.5942950 -3.5930877 -3.5865616 -3.5862987 -3.4737026 -3.4736373 -2.2205951 -2.2205717 -2.2200688 -2.2200531 -2.2200114 -2.2200080 -2.2198931 -2.2198742 -2.2189051 -2.2189009 -1.4124942 -1.4122195 -1.4109478 -1.4105530 -1.4091315 -1.4088141 -0.4597483 -0.4348686 0.0086024 0.0122256 0.0862523 0.1110535 0.1185706 0.1361910 0.1928444 0.2146613 0.2387560 0.2400557 0.2451981 0.2466512 0.3449905 0.3644776 0.4206598 0.4552006 0.6441458 0.6873728 0.7254718 0.7527647 0.8059460 0.8392775 0.8917218 0.9143568 0.9772169 1.0463734 1.0617801 1.1254812 1.1862093 1.2084465 1.2546539 1.2837285 1.3530666 1.4305612 1.4550738 1.4887143 1.5201479 1.5831919 1.6180081 1.6411844 1.6687065 1.6925730 1.7541394 1.8138094 1.8697089 1.8826021 1.9331264 1.9533387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1762.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 974.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 318.405 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.202 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.07692 0.42308 0.14286 291 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5957701 -3.5945572 -3.5942950 -3.5930875 -3.5865614 -3.5862985 -3.4737025 -3.4736374 -2.2205970 -2.2205735 -2.2200695 -2.2200559 -2.2200131 -2.2199925 -2.2199043 -2.2198827 -2.2189180 -2.2189013 -1.4124965 -1.4122215 -1.4109481 -1.4105535 -1.4091275 -1.4088138 -0.4594235 -0.4350567 0.0063786 0.0096815 0.0900600 0.1116915 0.1188145 0.1364268 0.1928274 0.2147582 0.2383742 0.2397380 0.2447096 0.2463019 0.3480969 0.3715534 0.4215471 0.4548247 0.6176605 0.6768252 0.7331984 0.7555743 0.8129389 0.8508201 0.8816298 0.9168537 0.9945934 1.0478145 1.0675986 1.1213727 1.1880921 1.2082713 1.2575809 1.2823516 1.3458487 1.3928206 1.4552371 1.4799529 1.5252784 1.5812783 1.6278307 1.6549454 1.6602900 1.7325314 1.7781533 1.8131606 1.8464918 1.8581712 1.9345690 1.9410796 1.9939890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1480.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 456.971 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.07692 0.42308 0.21429 292 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5957703 -3.5945567 -3.5942947 -3.5930879 -3.5865619 -3.5862991 -3.4737023 -3.4736376 -2.2205965 -2.2205816 -2.2200689 -2.2200540 -2.2200123 -2.2199812 -2.2198981 -2.2198762 -2.2189168 -2.2189053 -1.4125001 -1.4122246 -1.4109486 -1.4105538 -1.4091218 -1.4088131 -0.4589426 -0.4353401 0.0033244 0.0063518 0.0952060 0.1124252 0.1191649 0.1367971 0.1928034 0.2149140 0.2376392 0.2394821 0.2441595 0.2456242 0.3541996 0.3809837 0.4229771 0.4543707 0.5912389 0.6547452 0.7387030 0.7638258 0.8195325 0.8534888 0.8811092 0.9271162 1.0151259 1.0432460 1.0800924 1.1232201 1.1892508 1.1959443 1.2546855 1.2885644 1.3355691 1.3730744 1.4305992 1.4789092 1.5160678 1.5766203 1.6424066 1.6632064 1.7071999 1.7455294 1.7743847 1.7973756 1.8305063 1.8860812 1.9206824 1.9530420 1.9598226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 945.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 276.106 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.1, HORB = 0.0, DIAG = 2.3 K= 0.07692 0.42308 0.28571 293 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5957697 -3.5945570 -3.5942946 -3.5930877 -3.5865617 -3.5862988 -3.4737021 -3.4736378 -2.2205963 -2.2205815 -2.2200724 -2.2200568 -2.2200043 -2.2199766 -2.2198971 -2.2198694 -2.2189120 -2.2189037 -1.4125040 -1.4122280 -1.4109490 -1.4105540 -1.4091152 -1.4088122 -0.4583915 -0.4356719 0.0002358 0.0029019 0.1006304 0.1130150 0.1194564 0.1372531 0.1927779 0.2151079 0.2367670 0.2393030 0.2434269 0.2450006 0.3632044 0.3905094 0.4246758 0.4542791 0.5675177 0.6302658 0.7423796 0.7707840 0.8203393 0.8485194 0.8925765 0.9470059 1.0215487 1.0534305 1.0851975 1.1387948 1.1715719 1.1882218 1.2495812 1.2876017 1.3218286 1.3667599 1.4284602 1.4555202 1.5170922 1.5668325 1.6543208 1.6831930 1.7215286 1.7422343 1.7698935 1.8022738 1.8414797 1.8987259 1.9308446 1.9393992 1.9721344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1365.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 638.272 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.07692 0.42308 0.35714 294 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5957704 -3.5945571 -3.5942947 -3.5930871 -3.5865608 -3.5862988 -3.4737020 -3.4736379 -2.2206047 -2.2205799 -2.2200739 -2.2200477 -2.2199855 -2.2199696 -2.2198828 -2.2198749 -2.2189144 -2.2188873 -1.4125077 -1.4122309 -1.4109494 -1.4105542 -1.4091092 -1.4088113 -0.4578779 -0.4359881 -0.0021985 -0.0001644 0.1054930 0.1133502 0.1194848 0.1377077 0.1927573 0.2153057 0.2360128 0.2391279 0.2425418 0.2446726 0.3742347 0.3976219 0.4256576 0.4554251 0.5487705 0.6077464 0.7455727 0.7747937 0.8172981 0.8407649 0.9137764 0.9658538 1.0214916 1.0596406 1.1003464 1.1435241 1.1624782 1.1807137 1.2514320 1.2583989 1.3204101 1.3616492 1.4255222 1.4583222 1.5251311 1.5559223 1.6204263 1.6966592 1.7151003 1.7486098 1.8064609 1.8250171 1.8463154 1.8748944 1.9424203 1.9764917 1.9915736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1166.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 252.621 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 2.4 K= 0.07692 0.42308 0.42857 295 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5957706 -3.5945572 -3.5942942 -3.5930876 -3.5865616 -3.5862990 -3.4737019 -3.4736380 -2.2206041 -2.2205854 -2.2200725 -2.2200519 -2.2199854 -2.2199752 -2.2198943 -2.2198896 -2.2189199 -2.2188956 -1.4125101 -1.4122331 -1.4109494 -1.4105547 -1.4091051 -1.4088111 -0.4575120 -0.4362176 -0.0035493 -0.0024401 0.1091298 0.1133887 0.1192088 0.1380461 0.1927412 0.2154577 0.2355163 0.2389581 0.2418702 0.2445324 0.3854916 0.4002565 0.4248418 0.4578896 0.5371341 0.5909882 0.7480268 0.7765323 0.8150282 0.8339924 0.9358946 0.9742005 1.0277699 1.0530177 1.1167959 1.1390228 1.1631537 1.1816741 1.2217359 1.2737117 1.3024170 1.3490564 1.4365481 1.4780572 1.5315456 1.5451933 1.5942992 1.6492418 1.7415205 1.7929795 1.8128731 1.8208507 1.8534000 1.8891949 1.9519387 1.9838949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1777.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 933.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 226.211 Mflops Seclr4(Backtransform (CPU)) : 0.010 959.040 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.7 K= 0.07692 0.42308 0.50000 296 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5957708 -3.5945569 -3.5942941 -3.5930877 -3.5865621 -3.5862980 -3.4737018 -3.4736381 -2.2206040 -2.2205931 -2.2200744 -2.2200519 -2.2199808 -2.2199725 -2.2198953 -2.2198844 -2.2189079 -2.2189047 -1.4125111 -1.4122338 -1.4109498 -1.4105548 -1.4091034 -1.4088109 -0.4573788 -0.4363022 -0.0036705 -0.0035805 0.1106588 0.1132493 0.1189923 0.1381709 0.1927386 0.2155171 0.2353463 0.2388812 0.2416314 0.2444989 0.3922429 0.3989357 0.4238995 0.4592987 0.5333768 0.5845322 0.7489863 0.7769331 0.8144693 0.8312267 0.9469728 0.9740345 1.0378241 1.0423798 1.1203000 1.1412005 1.1686628 1.1802051 1.2065611 1.2880143 1.2944206 1.3323032 1.4638457 1.4702461 1.5328669 1.5388242 1.6041123 1.6137971 1.7601603 1.7943722 1.8173710 1.8272625 1.8440187 1.9218391 1.9480487 1.9602155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1255.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 388.261 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.07692 0.46154 0.00000 297 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5954857 -3.5948752 -3.5939798 -3.5933713 -3.5864959 -3.5863634 -3.4736854 -3.4736525 -2.2205739 -2.2205531 -2.2200647 -2.2200574 -2.2200075 -2.2200061 -2.2198951 -2.2198851 -2.2189106 -2.2189097 -1.4124787 -1.4123397 -1.4108440 -1.4106450 -1.4090412 -1.4088800 -0.4520709 -0.4393384 0.0062733 0.0078907 0.0949582 0.1085828 0.1222875 0.1311602 0.1997761 0.2104142 0.2353537 0.2364085 0.2439082 0.2450907 0.3451350 0.3541203 0.4298537 0.4476351 0.6724713 0.6839472 0.7290347 0.7439591 0.8012133 0.8181316 0.9043701 0.9071099 0.9798054 1.0169840 1.0778049 1.1119191 1.2143548 1.2492921 1.2577326 1.2893771 1.3794868 1.4295164 1.4592962 1.4722249 1.4879653 1.5391756 1.6328346 1.6392842 1.6854986 1.6871058 1.7229939 1.8432840 1.8667473 1.9159740 1.9489701 1.9684635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1048.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 296.616 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 2.1 K= 0.07692 0.46154 0.07143 298 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5954864 -3.5948754 -3.5939798 -3.5933718 -3.5864957 -3.5863634 -3.4736854 -3.4736526 -2.2205842 -2.2205663 -2.2200712 -2.2200632 -2.2200183 -2.2200069 -2.2198877 -2.2198814 -2.2189022 -2.2189007 -1.4124797 -1.4123405 -1.4108442 -1.4106454 -1.4090400 -1.4088794 -0.4519943 -0.4393526 0.0054589 0.0070128 0.0960455 0.1090707 0.1223572 0.1312368 0.1997739 0.2104527 0.2353077 0.2363467 0.2435603 0.2448563 0.3465520 0.3564912 0.4300641 0.4476379 0.6568349 0.6804126 0.7332998 0.7475024 0.8054473 0.8243210 0.8963864 0.9075380 0.9875342 1.0242270 1.0743799 1.1086349 1.2186350 1.2464213 1.2631210 1.2901486 1.3689380 1.4190711 1.4420030 1.4723784 1.5006469 1.5562765 1.6101594 1.6302828 1.6916494 1.7167606 1.7402046 1.8450201 1.8583842 1.8983232 1.9266626 1.9722640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1376.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1093.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 313.667 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.094 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.07692 0.46154 0.14286 299 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5954868 -3.5948754 -3.5939800 -3.5933718 -3.5864959 -3.5863632 -3.4736854 -3.4736526 -2.2205881 -2.2205684 -2.2200741 -2.2200648 -2.2200227 -2.2200102 -2.2199043 -2.2198909 -2.2189148 -2.2189035 -1.4124822 -1.4123429 -1.4108445 -1.4106458 -1.4090369 -1.4088783 -0.4517771 -0.4393950 0.0032282 0.0046717 0.0989747 0.1103504 0.1225728 0.1314761 0.1997781 0.2105688 0.2351486 0.2361727 0.2427205 0.2441413 0.3510125 0.3629865 0.4306872 0.4476597 0.6308952 0.6615028 0.7414877 0.7544566 0.8154995 0.8372658 0.8872744 0.9053182 1.0062967 1.0399080 1.0682729 1.1019192 1.2243555 1.2411529 1.2672072 1.2991550 1.3532720 1.3823571 1.4424810 1.4553249 1.5069831 1.5584066 1.6105915 1.6359902 1.7089792 1.7568339 1.7759656 1.8181894 1.8542266 1.8670140 1.9136091 1.9696195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 957.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 307.200 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.07692 0.46154 0.21429 300 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5954869 -3.5948759 -3.5939798 -3.5933717 -3.5864964 -3.5863640 -3.4736853 -3.4736527 -2.2205880 -2.2205695 -2.2200759 -2.2200694 -2.2200214 -2.2200048 -2.2198990 -2.2198898 -2.2189117 -2.2189058 -1.4124856 -1.4123463 -1.4108450 -1.4106461 -1.4090325 -1.4088764 -0.4514572 -0.4394614 0.0001561 0.0015187 0.1029497 0.1119689 0.1229239 0.1318745 0.1997861 0.2107485 0.2348296 0.2359320 0.2417161 0.2430690 0.3585469 0.3723032 0.4316754 0.4477500 0.6038619 0.6363842 0.7469357 0.7614092 0.8241880 0.8434025 0.8880989 0.9126673 1.0253422 1.0488212 1.0715983 1.1021627 1.2137640 1.2306784 1.2705405 1.3176564 1.3415243 1.3559655 1.4287779 1.4528336 1.4831222 1.5345968 1.6457857 1.6813003 1.7197492 1.7704143 1.7815708 1.8063403 1.8356558 1.8875054 1.9167742 1.9652122 1.9981237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 945.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 315.044 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.07692 0.46154 0.28571 301 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5954869 -3.5948759 -3.5939792 -3.5933716 -3.5864961 -3.5863634 -3.4736852 -3.4736528 -2.2205859 -2.2205798 -2.2200688 -2.2200667 -2.2200065 -2.2199920 -2.2198895 -2.2198778 -2.2189041 -2.2189001 -1.4124895 -1.4123497 -1.4108452 -1.4106463 -1.4090272 -1.4088738 -0.4510931 -0.4395438 -0.0030132 -0.0017811 0.1070838 0.1134572 0.1233529 0.1324060 0.1998005 0.2109699 0.2343347 0.2356813 0.2407651 0.2419800 0.3685628 0.3828057 0.4328922 0.4480817 0.5786289 0.6108542 0.7508453 0.7664979 0.8240869 0.8393159 0.9037120 0.9328826 1.0292004 1.0517835 1.0865195 1.1202580 1.1877264 1.2123337 1.2753518 1.3085268 1.3435961 1.3567794 1.4188449 1.4503222 1.4618042 1.5135072 1.6854853 1.6990523 1.7291408 1.7454964 1.7672190 1.8403737 1.8571288 1.9157364 1.9284001 1.9582408 1.9774705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1510.280 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 671.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.950 97.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.596 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 5.6 K= 0.07692 0.46154 0.35714 302 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5954862 -3.5948754 -3.5939791 -3.5933713 -3.5864957 -3.5863631 -3.4736851 -3.4736528 -2.2205837 -2.2205766 -2.2200646 -2.2200570 -2.2199850 -2.2199705 -2.2198773 -2.2198716 -2.2189080 -2.2188954 -1.4124928 -1.4123527 -1.4108454 -1.4106465 -1.4090222 -1.4088716 -0.4507558 -0.4396265 -0.0056242 -0.0046675 0.1106378 0.1145238 0.1237418 0.1329774 0.1998197 0.2111878 0.2337852 0.2354416 0.2399212 0.2411984 0.3797625 0.3923043 0.4339222 0.4490552 0.5575355 0.5881224 0.7540910 0.7699351 0.8193480 0.8319680 0.9272967 0.9556847 1.0270329 1.0491732 1.1105126 1.1413412 1.1634413 1.1913379 1.2748009 1.2832694 1.3422074 1.3616996 1.4261005 1.4399007 1.4737745 1.4975531 1.6422983 1.6809299 1.7459512 1.7893974 1.8000927 1.8571257 1.8809900 1.9121296 1.9366497 1.9707003 1.9835988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1061.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 341.788 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.07692 0.46154 0.42857 303 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5954869 -3.5948751 -3.5939797 -3.5933716 -3.5864952 -3.5863636 -3.4736850 -3.4736529 -2.2206010 -2.2205781 -2.2200829 -2.2200662 -2.2199833 -2.2199649 -2.2198952 -2.2198875 -2.2189026 -2.2188930 -1.4124953 -1.4123551 -1.4108459 -1.4106472 -1.4090189 -1.4088700 -0.4505169 -0.4396891 -0.0072326 -0.0067053 0.1130712 0.1150817 0.1239796 0.1334273 0.1998281 0.2113485 0.2333551 0.2352376 0.2393218 0.2407874 0.3898815 0.3982248 0.4341596 0.4508100 0.5432308 0.5715454 0.7564760 0.7719888 0.8153490 0.8259011 0.9491603 0.9711615 1.0298641 1.0453849 1.1191783 1.1398476 1.1651753 1.1891380 1.2526229 1.2762931 1.3316372 1.3537683 1.4362507 1.4621872 1.4851419 1.4916097 1.6031217 1.6328420 1.7891505 1.8267485 1.8502663 1.8625679 1.8738027 1.9010899 1.9480556 1.9657769 1.9901682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1762.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 725.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 288.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.9, HORB = 0.0, DIAG = 2.3 K= 0.07692 0.46154 0.50000 304 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5954874 -3.5948750 -3.5939791 -3.5933711 -3.5864961 -3.5863627 -3.4736850 -3.4736529 -2.2205826 -2.2205808 -2.2200766 -2.2200541 -2.2199804 -2.2199756 -2.2198935 -2.2198851 -2.2189004 -2.2188989 -1.4124962 -1.4123558 -1.4108459 -1.4106470 -1.4090176 -1.4088697 -0.4504303 -0.4397130 -0.0076349 -0.0075757 0.1139812 0.1152076 0.1240566 0.1335985 0.1998371 0.2114072 0.2331932 0.2351631 0.2391046 0.2406668 0.3948088 0.3995049 0.4339789 0.4518704 0.5381482 0.5652461 0.7573905 0.7726742 0.8139388 0.8235447 0.9589730 0.9753088 1.0380501 1.0387919 1.1170680 1.1309451 1.1810710 1.1901527 1.2416381 1.2700842 1.3337279 1.3419320 1.4441912 1.4800755 1.4813858 1.4954785 1.5965829 1.6006866 1.8168550 1.8410661 1.8532324 1.8697035 1.8760778 1.9086937 1.9333256 1.9560258 1.9915150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1542.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1156.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 391.689 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.860 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.07692 0.50000 0.00000 305 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5951866 -3.5951866 -3.5936708 -3.5936708 -3.5864297 -3.5864297 -3.4736687 -3.4736687 -2.2205648 -2.2205648 -2.2200700 -2.2200700 -2.2200172 -2.2200172 -2.2198957 -2.2198957 -2.2189109 -2.2189109 -1.4124275 -1.4124275 -1.4107427 -1.4107427 -1.4089564 -1.4089564 -0.4451476 -0.4451476 0.0056296 0.0056296 0.1031985 0.1031985 0.1265056 0.1265056 0.2056857 0.2056857 0.2344071 0.2344071 0.2440064 0.2440064 0.3485043 0.3485043 0.4390455 0.4390455 0.6807495 0.6807495 0.7354868 0.7354868 0.8068297 0.8068297 0.9056511 0.9056511 0.9959338 0.9959338 1.0940208 1.0940208 1.2365854 1.2365854 1.2889926 1.2889926 1.3958055 1.3958055 1.4646222 1.4646222 1.5036170 1.5036170 1.6380092 1.6380092 1.6812751 1.6812751 1.7807018 1.7807018 1.9064312 1.9064312 1.9674128 1.9674128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 749.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.340 112.769 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.207 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 4.9 K= 0.07692 0.50000 0.07143 306 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5951866 -3.5951866 -3.5936708 -3.5936708 -3.5864294 -3.5864294 -3.4736687 -3.4736687 -2.2205746 -2.2205746 -2.2200676 -2.2200676 -2.2200143 -2.2200143 -2.2198825 -2.2198825 -2.2189017 -2.2189017 -1.4124283 -1.4124283 -1.4107428 -1.4107428 -1.4089553 -1.4089553 -0.4451139 -0.4451139 0.0047976 0.0047976 0.1039734 0.1039734 0.1265769 0.1265769 0.2057059 0.2057059 0.2343752 0.2343752 0.2436767 0.2436767 0.3504405 0.3504405 0.4391654 0.4391654 0.6694607 0.6694607 0.7410181 0.7410181 0.8121682 0.8121682 0.9015138 0.9015138 1.0038283 1.0038283 1.0905090 1.0905090 1.2403156 1.2403156 1.2890220 1.2890220 1.3877973 1.3877973 1.4488377 1.4488377 1.5234903 1.5234903 1.6166673 1.6166673 1.7105043 1.7105043 1.7850472 1.7850472 1.8884744 1.8884744 1.9608100 1.9608100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1121.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 304.647 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.906 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.07692 0.50000 0.14286 307 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5951871 -3.5951871 -3.5936704 -3.5936704 -3.5864295 -3.5864295 -3.4736687 -3.4736687 -2.2205768 -2.2205768 -2.2200703 -2.2200703 -2.2200139 -2.2200139 -2.2198976 -2.2198976 -2.2189142 -2.2189142 -1.4124306 -1.4124306 -1.4107431 -1.4107431 -1.4089531 -1.4089531 -0.4450196 -0.4450196 0.0025410 0.0025410 0.1060480 0.1060480 0.1267970 0.1267970 0.2057617 0.2057617 0.2342737 0.2342737 0.2427881 0.2427881 0.3560386 0.3560386 0.4395142 0.4395142 0.6457855 0.6457855 0.7491423 0.7491423 0.8245673 0.8245673 0.8952672 0.8952672 1.0220400 1.0220400 1.0834177 1.0834177 1.2428905 1.2428905 1.2934330 1.2934330 1.3683763 1.3683763 1.4339128 1.4339128 1.5263876 1.5263876 1.6193713 1.6193713 1.7496685 1.7496685 1.7973183 1.7973183 1.8490714 1.8490714 1.9581642 1.9581642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1166.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 425.354 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.07692 0.50000 0.21429 308 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5951874 -3.5951874 -3.5936704 -3.5936704 -3.5864300 -3.5864300 -3.4736687 -3.4736687 -2.2205792 -2.2205792 -2.2200719 -2.2200719 -2.2200133 -2.2200133 -2.2198921 -2.2198921 -2.2189081 -2.2189081 -1.4124340 -1.4124340 -1.4107436 -1.4107436 -1.4089500 -1.4089500 -0.4448834 -0.4448834 -0.0005462 -0.0005462 0.1088043 0.1088043 0.1271726 0.1271726 0.2058507 0.2058507 0.2340933 0.2340933 0.2415944 0.2415944 0.3646618 0.3646618 0.4400850 0.4400850 0.6191522 0.6191522 0.7549951 0.7549951 0.8329743 0.8329743 0.8990981 0.8990981 1.0382190 1.0382190 1.0832390 1.0832390 1.2296756 1.2296756 1.3074283 1.3074283 1.3504106 1.3504106 1.4262828 1.4262828 1.4982509 1.4982509 1.6617958 1.6617958 1.7606541 1.7606541 1.7998118 1.7998118 1.8447355 1.8447355 1.9612988 1.9612988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1255.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 364.907 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.07692 0.50000 0.28571 309 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5951872 -3.5951872 -3.5936700 -3.5936700 -3.5864294 -3.5864294 -3.4736686 -3.4736686 -2.2205773 -2.2205773 -2.2200671 -2.2200671 -2.2199925 -2.2199925 -2.2198771 -2.2198771 -2.2188994 -2.2188994 -1.4124377 -1.4124377 -1.4107437 -1.4107437 -1.4089460 -1.4089460 -0.4447315 -0.4447315 -0.0037688 -0.0037688 0.1115453 0.1115453 0.1276979 0.1276979 0.2059613 0.2059613 0.2338381 0.2338381 0.2404164 0.2404164 0.3752200 0.3752200 0.4408723 0.4408723 0.5933658 0.5933658 0.7592334 0.7592334 0.8308886 0.8308886 0.9176804 0.9176804 1.0401892 1.0401892 1.1014770 1.1014770 1.2039984 1.2039984 1.3127949 1.3127949 1.3467704 1.3467704 1.4268750 1.4268750 1.4696717 1.4696717 1.7065666 1.7065666 1.7248107 1.7248107 1.8186178 1.8186178 1.8771379 1.8771379 1.9668857 1.9668857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2005.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1244.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 341.318 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.597 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.07692 0.50000 0.35714 310 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5951866 -3.5951866 -3.5936699 -3.5936699 -3.5864291 -3.5864291 -3.4736686 -3.4736686 -2.2205760 -2.2205760 -2.2200648 -2.2200648 -2.2199856 -2.2199856 -2.2198712 -2.2198712 -2.2188973 -2.2188973 -1.4124411 -1.4124411 -1.4107439 -1.4107439 -1.4089423 -1.4089423 -0.4445942 -0.4445942 -0.0065164 -0.0065164 0.1137270 0.1137270 0.1282880 0.1282880 0.2060727 0.2060727 0.2335334 0.2335334 0.2394838 0.2394838 0.3859786 0.3859786 0.4418586 0.4418586 0.5710395 0.5710395 0.7624946 0.7624946 0.8246550 0.8246550 0.9418159 0.9418159 1.0369198 1.0369198 1.1255145 1.1255145 1.1787233 1.1787233 1.2963449 1.2963449 1.3546759 1.3546759 1.4385117 1.4385117 1.4530430 1.4530430 1.6621646 1.6621646 1.7726294 1.7726294 1.8443503 1.8443503 1.9026852 1.9026852 1.9564106 1.9564106 1.9963265 1.9963265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1184.070 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 332.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.207 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.07692 0.50000 0.42857 311 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5951867 -3.5951867 -3.5936698 -3.5936698 -3.5864288 -3.5864288 -3.4736686 -3.4736686 -2.2205818 -2.2205818 -2.2200667 -2.2200667 -2.2199768 -2.2199768 -2.2198763 -2.2198763 -2.2188984 -2.2188984 -1.4124434 -1.4124434 -1.4107443 -1.4107443 -1.4089398 -1.4089398 -0.4444990 -0.4444990 -0.0083418 -0.0083418 0.1150721 0.1150721 0.1287762 0.1287762 0.2061508 0.2061508 0.2332719 0.2332719 0.2389129 0.2389129 0.3943904 0.3943904 0.4428830 0.4428830 0.5551852 0.5551852 0.7647424 0.7647424 0.8194805 0.8194805 0.9616297 0.9616297 1.0366224 1.0366224 1.1279596 1.1279596 1.1792843 1.1792843 1.2724586 1.2724586 1.3586791 1.3586791 1.4342844 1.4342844 1.4725508 1.4725508 1.6166010 1.6166010 1.8251882 1.8251882 1.8707433 1.8707433 1.9099868 1.9099868 1.9280485 1.9280485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1045.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 366.294 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.875 Mflops TIME HAMILT (CPU) = 0.6, HNS = 3.5, HORB = 0.0, DIAG = 1.9 K= 0.07692 0.50000 0.50000 312 MATRIX SIZE 722 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5951872 -3.5951872 -3.5936710 -3.5936710 -3.5864292 -3.5864292 -3.4736686 -3.4736686 -2.2206017 -2.2206017 -2.2200833 -2.2200833 -2.2199614 -2.2199614 -2.2198923 -2.2198923 -2.2188964 -2.2188964 -1.4124442 -1.4124442 -1.4107451 -1.4107451 -1.4089388 -1.4089388 -0.4444654 -0.4444654 -0.0089801 -0.0089801 0.1155159 0.1155159 0.1289659 0.1289659 0.2061711 0.2061711 0.2331630 0.2331630 0.2387238 0.2387238 0.3976309 0.3976309 0.4433771 0.4433771 0.5492936 0.5492936 0.7655732 0.7655732 0.8175354 0.8175354 0.9692241 0.9692241 1.0381271 1.0381271 1.1203663 1.1203663 1.1910053 1.1910053 1.2582417 1.2582417 1.3596683 1.3596683 1.4309153 1.4309153 1.4887146 1.4887146 1.5944865 1.5944865 1.8613294 1.8613294 1.8786477 1.8786477 1.9013485 1.9013485 1.9147300 1.9147300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1365.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 708.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.110 158.029 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 3.8 K= 0.11538 0.11538 0.00000 313 MATRIX SIZE 717 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5970874 -3.5962853 -3.5925282 -3.5917407 -3.5869346 -3.5859444 -3.4738098 -3.4735641 -2.2206908 -2.2206035 -2.2200449 -2.2199867 -2.2199445 -2.2199315 -2.2198558 -2.2198526 -2.2189056 -2.2188941 -1.4117837 -1.4116562 -1.4108833 -1.4101109 -1.4098082 -1.4086953 -0.5148755 -0.4319157 0.0005251 0.0607634 0.0783381 0.1028495 0.1408778 0.1473378 0.1686269 0.2462888 0.2498770 0.2784942 0.2817113 0.2818697 0.3495583 0.4244964 0.4288354 0.4649593 0.5862104 0.6899357 0.7049949 0.7544072 0.7793241 0.8021518 0.8339679 0.9816989 1.0161368 1.0619659 1.0653478 1.1213429 1.1550951 1.1736064 1.2115359 1.2309394 1.3135307 1.3971441 1.4255913 1.4486350 1.4564924 1.5286593 1.5489700 1.6217434 1.6893662 1.7138002 1.7372247 1.7615715 1.7734474 1.7802540 1.8516360 1.9113034 1.9558183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2108.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1807.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 428.817 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.610 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.11538 0.11538 0.07143 314 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970878 -3.5962865 -3.5925291 -3.5917407 -3.5869340 -3.5859452 -3.4738097 -3.4735643 -2.2207072 -2.2206210 -2.2200570 -2.2200063 -2.2199596 -2.2199589 -2.2198812 -2.2198375 -2.2189262 -2.2189000 -1.4117836 -1.4116570 -1.4108831 -1.4101112 -1.4098066 -1.4086980 -0.5146230 -0.4323034 0.0012892 0.0598224 0.0787652 0.1027517 0.1410553 0.1473312 0.1686619 0.2463213 0.2507516 0.2784849 0.2817261 0.2820032 0.3496569 0.4077268 0.4446667 0.4636329 0.5865043 0.6903664 0.7072030 0.7561049 0.7778367 0.8011806 0.8351842 0.9776969 1.0110187 1.0645789 1.0689887 1.1268677 1.1346299 1.1912371 1.2056623 1.2391714 1.3164093 1.3847271 1.4293773 1.4490753 1.4496967 1.5480031 1.5482312 1.6230162 1.6821604 1.6956613 1.7208055 1.7346376 1.8028391 1.8215789 1.8456669 1.9183768 1.9313030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3149.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1717.878 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 547.729 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.11538 0.11538 0.14286 315 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970877 -3.5962865 -3.5925291 -3.5917408 -3.5869340 -3.5859450 -3.4738093 -3.4735647 -2.2207027 -2.2206235 -2.2200411 -2.2200021 -2.2199574 -2.2199532 -2.2198797 -2.2198392 -2.2189360 -2.2188997 -1.4117833 -1.4116585 -1.4108819 -1.4101115 -1.4098007 -1.4087048 -0.5139040 -0.4333997 0.0035318 0.0572246 0.0798317 0.1025104 0.1415491 0.1473227 0.1687619 0.2464179 0.2533330 0.2784783 0.2817558 0.2823834 0.3499490 0.3892815 0.4597548 0.4600305 0.5884344 0.6915846 0.7130417 0.7612118 0.7724409 0.7989240 0.8395271 0.9645349 1.0064141 1.0566767 1.0810046 1.1133014 1.1397658 1.2041268 1.2110641 1.2487257 1.3218516 1.3608581 1.4239973 1.4504640 1.4556809 1.5390886 1.5874277 1.6261017 1.6573080 1.6791326 1.6823285 1.7316008 1.8288966 1.8539503 1.8757378 1.8857646 1.9192386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1601.002 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1038.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 449.404 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.331 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.2, HORB = 0.0, DIAG = 1.6 K= 0.11538 0.11538 0.21429 316 MATRIX SIZE 727 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970874 -3.5962853 -3.5925300 -3.5917411 -3.5869362 -3.5859448 -3.4738087 -3.4735653 -2.2207153 -2.2206251 -2.2200393 -2.2200071 -2.2199607 -2.2199345 -2.2198971 -2.2198519 -2.2189432 -2.2189241 -1.4117829 -1.4116609 -1.4108803 -1.4101121 -1.4097927 -1.4087148 -0.5128326 -0.4350143 0.0071048 0.0533723 0.0811333 0.1021770 0.1422548 0.1473040 0.1688826 0.2465591 0.2574701 0.2784618 0.2818028 0.2829221 0.3503980 0.3719248 0.4550340 0.4702030 0.5943189 0.6933506 0.7206210 0.7623216 0.7683569 0.7983392 0.8468692 0.9471538 1.0065066 1.0319342 1.0888716 1.1087766 1.1559674 1.2165009 1.2282090 1.2478926 1.3239069 1.3418105 1.4100048 1.4626660 1.4686624 1.5193051 1.6128346 1.6258308 1.6396470 1.6441708 1.6935747 1.7372221 1.8133240 1.8354235 1.9024877 1.9089249 1.9249890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1822.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1034.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 316.900 Mflops Seclr4(Backtransform (CPU)) : 0.050 197.653 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.11538 0.11538 0.28571 317 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970864 -3.5962851 -3.5925300 -3.5917411 -3.5869360 -3.5859444 -3.4738080 -3.4735659 -2.2207177 -2.2206140 -2.2200383 -2.2200104 -2.2199658 -2.2199135 -2.2199029 -2.2198612 -2.2189406 -2.2189339 -1.4117823 -1.4116632 -1.4108783 -1.4101126 -1.4097830 -1.4087256 -0.5115934 -0.4368519 0.0117802 0.0485898 0.0823796 0.1018128 0.1430310 0.1472889 0.1689945 0.2467184 0.2629040 0.2784522 0.2818547 0.2834854 0.3509295 0.3563415 0.4497235 0.4752407 0.6055815 0.6951767 0.7282210 0.7485603 0.7712713 0.8070326 0.8541270 0.9332657 0.9972486 1.0073090 1.0921817 1.1145671 1.1761600 1.2252893 1.2446976 1.2471383 1.3206968 1.3347492 1.3947230 1.4661751 1.4744835 1.5185162 1.5857975 1.5961495 1.6395535 1.6755582 1.7227350 1.7442690 1.7863427 1.8025233 1.8882800 1.9539530 1.9613186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1164.365 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1038.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 301.365 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 0.11538 0.11538 0.35714 318 MATRIX SIZE 727 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970872 -3.5962852 -3.5925300 -3.5917409 -3.5869354 -3.5859456 -3.4738074 -3.4735665 -2.2207193 -2.2206142 -2.2200235 -2.2200057 -2.2199587 -2.2199156 -2.2199033 -2.2198811 -2.2189498 -2.2189155 -1.4117817 -1.4116655 -1.4108768 -1.4101130 -1.4097741 -1.4087356 -0.5104269 -0.4385549 0.0172470 0.0431423 0.0833734 0.1014926 0.1437236 0.1472792 0.1690701 0.2468520 0.2690299 0.2784435 0.2819056 0.2838250 0.3432936 0.3514309 0.4451137 0.4762503 0.6210084 0.6960662 0.7335659 0.7351612 0.7677752 0.8274164 0.8571813 0.9277004 0.9602974 1.0057036 1.0977417 1.1223301 1.1849355 1.2196342 1.2616653 1.2694181 1.3143641 1.3339462 1.3803188 1.4398889 1.4787858 1.5452266 1.5502011 1.5910964 1.6437976 1.6876384 1.7304619 1.7494301 1.7704355 1.8139321 1.8852869 1.9593530 1.9706147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 735 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 735 128 allocate hpanel 0.7 MB dimensions 735 128 allocate spanelus 0.7 MB dimensions 735 128 allocate slen 0.7 MB dimensions 735 128 allocate x2 0.7 MB dimensions 735 128 allocate legendre 9.3 MB dimensions 735 13 128 allocate al,bl (row) 0.2 MB dimensions 735 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 735 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1654.439 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1044.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 360.150 Mflops Seclr4(Backtransform (CPU)) : 0.040 253.230 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 2.0 K= 0.11538 0.11538 0.42857 319 MATRIX SIZE 735 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970875 -3.5962859 -3.5925303 -3.5917415 -3.5869358 -3.5859482 -3.4738071 -3.4735670 -2.2207337 -2.2206327 -2.2200245 -2.2200092 -2.2199523 -2.2199382 -2.2199272 -2.2199084 -2.2189872 -2.2189414 -1.4117815 -1.4116671 -1.4108765 -1.4101139 -1.4097682 -1.4087433 -0.5095888 -0.4397629 0.0230308 0.0374177 0.0840098 0.1012707 0.1441947 0.1472686 0.1691090 0.2469354 0.2746881 0.2784283 0.2819370 0.2836092 0.3340450 0.3517984 0.4420039 0.4756342 0.6366686 0.6942257 0.7215828 0.7410788 0.7625410 0.8544105 0.8560809 0.9242197 0.9291736 1.0019349 1.1094054 1.1282766 1.1645960 1.2412523 1.2781345 1.2818285 1.3068846 1.3365485 1.3695466 1.4166581 1.4766732 1.5123027 1.5907536 1.6055583 1.6470004 1.6709745 1.6849401 1.7527617 1.8160600 1.8509456 1.8921259 1.9202019 1.9517979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1169.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 756.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.280 120.196 Mflops Seclr4(Backtransform (CPU)) : 0.040 251.742 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 4.9 K= 0.11538 0.11538 0.50000 320 MATRIX SIZE 728 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5970863 -3.5962851 -3.5925304 -3.5917412 -3.5869353 -3.5859476 -3.4738069 -3.4735671 -2.2207268 -2.2206213 -2.2200095 -2.2200020 -2.2199345 -2.2199281 -2.2199267 -2.2198929 -2.2189851 -2.2189283 -1.4117810 -1.4116673 -1.4108761 -1.4101138 -1.4097658 -1.4087457 -0.5092829 -0.4402001 0.0269543 0.0335276 0.0842367 0.1011964 0.1443654 0.1472681 0.1691202 0.2469747 0.2774665 0.2784266 0.2819583 0.2830843 0.3305609 0.3519456 0.4409109 0.4752229 0.6444163 0.6914844 0.7173938 0.7439918 0.7596887 0.8550070 0.8780211 0.8976842 0.9309384 0.9998281 1.1195780 1.1304753 1.1499167 1.2581371 1.2775474 1.2879344 1.3011083 1.3414968 1.3644864 1.4073361 1.4760294 1.4979811 1.6207285 1.6263131 1.6474050 1.6481919 1.6541548 1.7535654 1.8640997 1.8722346 1.8872956 1.8914038 1.9292791 1.9836279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1140.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 277.250 Mflops Seclr4(Backtransform (CPU)) : 0.040 244.352 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.2 K= 0.11538 0.15385 0.00000 321 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970933 -3.5960427 -3.5927741 -3.5917410 -3.5869073 -3.5859697 -3.4738013 -3.4735686 -2.2207169 -2.2205869 -2.2200450 -2.2200103 -2.2199681 -2.2199325 -2.2198795 -2.2198535 -2.2189122 -2.2188985 -1.4118641 -1.4116277 -1.4110198 -1.4101356 -1.4097554 -1.4086808 -0.5103254 -0.4307466 0.0058982 0.0633382 0.0723341 0.1044271 0.1292374 0.1503038 0.1660060 0.2453941 0.2503401 0.2723818 0.2754499 0.2769653 0.3527889 0.4127038 0.4265412 0.4559002 0.5982346 0.6975449 0.7094127 0.7665185 0.7810282 0.8185546 0.8426326 0.9557145 0.9878375 1.0480214 1.0777771 1.1449280 1.1592589 1.1720642 1.2161784 1.2231818 1.3041156 1.4024742 1.4257648 1.4438112 1.4866255 1.5273974 1.5654103 1.6434306 1.7119624 1.7240666 1.7334935 1.7512544 1.7826202 1.7994858 1.8801843 1.9186745 1.9534129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1581.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1054.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 308.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.610 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.11538 0.15385 0.07143 322 MATRIX SIZE 724 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970935 -3.5960431 -3.5927743 -3.5917410 -3.5869070 -3.5859700 -3.4738011 -3.4735687 -2.2207220 -2.2206019 -2.2200469 -2.2200190 -2.2199638 -2.2199452 -2.2198889 -2.2198491 -2.2189192 -2.2189063 -1.4118640 -1.4116284 -1.4110198 -1.4101359 -1.4097533 -1.4086829 -0.5100797 -0.4311117 0.0065352 0.0618404 0.0733847 0.1043209 0.1294432 0.1502972 0.1660415 0.2453726 0.2512310 0.2725028 0.2754470 0.2770027 0.3529058 0.4016558 0.4360496 0.4555339 0.5976205 0.6995196 0.7114362 0.7669240 0.7795868 0.8188923 0.8425904 0.9524596 0.9849936 1.0543246 1.0744892 1.1399782 1.1484893 1.1841111 1.2157436 1.2334070 1.3068073 1.3970635 1.4243068 1.4396137 1.4796850 1.5419101 1.5749666 1.6410391 1.6820065 1.7080694 1.7285340 1.7630343 1.7924625 1.8285629 1.8708838 1.9197533 1.9403863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1399.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 741.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.080 163.607 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 3.7 K= 0.11538 0.15385 0.14286 323 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970933 -3.5960426 -3.5927745 -3.5917409 -3.5869069 -3.5859699 -3.4738008 -3.4735691 -2.2207219 -2.2206025 -2.2200443 -2.2200085 -2.2199685 -2.2199360 -2.2198928 -2.2198428 -2.2189417 -2.2189082 -1.4118639 -1.4116297 -1.4110193 -1.4101363 -1.4097474 -1.4086890 -0.5093801 -0.4321449 0.0084120 0.0584041 0.0754816 0.1040435 0.1300106 0.1502818 0.1661363 0.2453780 0.2537748 0.2728377 0.2754373 0.2771170 0.3532429 0.3860778 0.4431429 0.4582146 0.5969898 0.7032033 0.7188535 0.7666897 0.7764798 0.8192868 0.8430349 0.9429530 0.9825574 1.0569438 1.0690196 1.1258075 1.1530052 1.1920374 1.2267142 1.2493674 1.3104052 1.3771128 1.4198254 1.4451919 1.4735821 1.5511223 1.6033807 1.6246989 1.6568269 1.6927519 1.7016518 1.7609373 1.8319131 1.8514541 1.8847021 1.8868939 1.9401879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1561.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 707.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 197.526 Mflops Seclr4(Backtransform (CPU)) : 0.040 243.675 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.4, HORB = 0.0, DIAG = 3.2 K= 0.11538 0.15385 0.21429 324 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970928 -3.5960426 -3.5927742 -3.5917409 -3.5869080 -3.5859698 -3.4738002 -3.4735697 -2.2207111 -2.2205984 -2.2200206 -2.2200038 -2.2199576 -2.2199166 -2.2198956 -2.2198467 -2.2189345 -2.2189145 -1.4118639 -1.4116317 -1.4110186 -1.4101369 -1.4097384 -1.4086977 -0.5083375 -0.4336675 0.0114272 0.0540055 0.0776387 0.1036582 0.1308124 0.1502626 0.1662485 0.2454511 0.2576954 0.2733168 0.2754287 0.2773086 0.3537504 0.3712559 0.4406378 0.4656961 0.5990539 0.7062664 0.7315101 0.7599462 0.7778776 0.8186980 0.8442100 0.9320153 0.9831656 1.0292931 1.0780278 1.1232092 1.1606125 1.2082737 1.2393676 1.2597409 1.3116847 1.3541125 1.4141988 1.4585167 1.4767836 1.5404829 1.5886669 1.6312197 1.6583430 1.6762161 1.6964976 1.7620500 1.8152714 1.8511864 1.8953996 1.9225755 1.9360805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1814.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1029.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 338.736 Mflops Seclr4(Backtransform (CPU)) : 0.050 197.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.0 K= 0.11538 0.15385 0.28571 325 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970930 -3.5960426 -3.5927750 -3.5917412 -3.5869088 -3.5859696 -3.4737996 -3.4735703 -2.2207134 -2.2206128 -2.2200221 -2.2200083 -2.2199627 -2.2199221 -2.2199155 -2.2198653 -2.2189377 -2.2189253 -1.4118641 -1.4116342 -1.4110179 -1.4101376 -1.4097283 -1.4087076 -0.5071323 -0.4354036 0.0154229 0.0489895 0.0795133 0.1032531 0.1316797 0.1502354 0.1663329 0.2455712 0.2626011 0.2738178 0.2754132 0.2775706 0.3542371 0.3582539 0.4355451 0.4706750 0.6058851 0.7086128 0.7454667 0.7479800 0.7834852 0.8190051 0.8440820 0.9258720 0.9778607 1.0019715 1.0823768 1.1269563 1.1756762 1.2315201 1.2374904 1.2671355 1.3144387 1.3426425 1.3999428 1.4690058 1.4834109 1.5290143 1.5652595 1.6058662 1.6701953 1.6924200 1.7098265 1.7616323 1.7933734 1.8286739 1.9071104 1.9419907 1.9720616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 1.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1822.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 721.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.140 162.487 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.067 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.4, HORB = 0.0, DIAG = 3.8 K= 0.11538 0.15385 0.35714 326 MATRIX SIZE 726 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970930 -3.5960428 -3.5927748 -3.5917412 -3.5869081 -3.5859707 -3.4737990 -3.4735709 -2.2207155 -2.2206148 -2.2200225 -2.2200073 -2.2199624 -2.2199224 -2.2199107 -2.2198788 -2.2189446 -2.2189182 -1.4118643 -1.4116362 -1.4110173 -1.4101381 -1.4097190 -1.4087164 -0.5059979 -0.4370134 0.0201833 0.0435567 0.0809536 0.1029045 0.1324437 0.1502167 0.1663863 0.2456849 0.2677540 0.2742451 0.2754031 0.2778547 0.3472765 0.3551171 0.4306996 0.4721105 0.6169559 0.7093037 0.7352221 0.7569777 0.7875661 0.8263291 0.8422825 0.9263499 0.9495114 0.9939543 1.0885477 1.1320387 1.1901791 1.2213135 1.2544731 1.2844361 1.3145394 1.3446763 1.3798723 1.4555824 1.4837122 1.5354531 1.5550405 1.5906909 1.6767658 1.6854975 1.7240823 1.7648617 1.7844063 1.8378981 1.9057251 1.9502609 1.9807706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 729 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 729 128 allocate hpanel 0.7 MB dimensions 729 128 allocate spanelus 0.7 MB dimensions 729 128 allocate slen 0.7 MB dimensions 729 128 allocate x2 0.7 MB dimensions 729 128 allocate legendre 9.3 MB dimensions 729 13 128 allocate al,bl (row) 0.2 MB dimensions 729 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 729 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1434.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1047.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 209.984 Mflops Seclr4(Backtransform (CPU)) : 0.530 18.801 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 3.5 K= 0.11538 0.15385 0.42857 327 MATRIX SIZE 729 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970928 -3.5960434 -3.5927741 -3.5917411 -3.5869080 -3.5859727 -3.4737986 -3.4735713 -2.2207163 -2.2206145 -2.2200202 -2.2200031 -2.2199517 -2.2199377 -2.2199307 -2.2199020 -2.2189766 -2.2189224 -1.4118643 -1.4116378 -1.4110172 -1.4101386 -1.4097125 -1.4087229 -0.5051830 -0.4381563 0.0253784 0.0379848 0.0818608 0.1026676 0.1329622 0.1502087 0.1664059 0.2457644 0.2719353 0.2745577 0.2753979 0.2780202 0.3400150 0.3555224 0.4273204 0.4717688 0.6285741 0.7061188 0.7271750 0.7644144 0.7868624 0.8330561 0.8524555 0.9149428 0.9305126 0.9900504 1.1006688 1.1351409 1.1773472 1.2317266 1.2663342 1.3018902 1.3184037 1.3466610 1.3627494 1.4314352 1.4856777 1.5143207 1.5735564 1.6145977 1.6470027 1.6881881 1.7035344 1.7688044 1.8129726 1.8747035 1.9075313 1.9139057 1.9796196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1852.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 972.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 341.243 Mflops Seclr4(Backtransform (CPU)) : 0.030 337.503 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.11538 0.15385 0.50000 328 MATRIX SIZE 730 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970934 -3.5960434 -3.5927742 -3.5917411 -3.5869079 -3.5859734 -3.4737985 -3.4735714 -2.2207180 -2.2206142 -2.2200067 -2.2200006 -2.2199434 -2.2199406 -2.2199367 -2.2199103 -2.2189792 -2.2189179 -1.4118644 -1.4116382 -1.4110172 -1.4101387 -1.4097101 -1.4087254 -0.5048857 -0.4385704 0.0292247 0.0340167 0.0821675 0.1025855 0.1331480 0.1502042 0.1664085 0.2457987 0.2735449 0.2747710 0.2754027 0.2780206 0.3373623 0.3556822 0.4261123 0.4714267 0.6340278 0.7028971 0.7252693 0.7672575 0.7856132 0.8324781 0.8739445 0.8883108 0.9326355 0.9880142 1.1096597 1.1351351 1.1659942 1.2432732 1.2660958 1.3097730 1.3250279 1.3407002 1.3596014 1.4202682 1.4938777 1.4944217 1.5974886 1.6172370 1.6411120 1.6783597 1.6900548 1.7715832 1.8546540 1.8618740 1.9039574 1.9191553 1.9634694 1.9903017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1399.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1049.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 309.148 Mflops Seclr4(Backtransform (CPU)) : 0.040 248.296 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.11538 0.19231 0.00000 329 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970604 -3.5957774 -3.5930447 -3.5917801 -3.5868723 -3.5860016 -3.4737906 -3.4735744 -2.2207222 -2.2205880 -2.2200375 -2.2200110 -2.2199694 -2.2199272 -2.2199229 -2.2198392 -2.2189099 -2.2189031 -1.4119763 -1.4115667 -1.4111824 -1.4101699 -1.4096903 -1.4086700 -0.5046515 -0.4295091 0.0122730 0.0651567 0.0657735 0.1059752 0.1167510 0.1542555 0.1628268 0.2426550 0.2507164 0.2639975 0.2715832 0.2723932 0.3575540 0.3972846 0.4221176 0.4524786 0.6080460 0.6888096 0.7148588 0.7832243 0.8036595 0.8199745 0.8654407 0.9347572 0.9617895 1.0348565 1.0737689 1.1575963 1.1661217 1.1776548 1.2029602 1.2371533 1.3042799 1.3788433 1.4377498 1.4653197 1.5175986 1.5266820 1.5806283 1.6521853 1.7029228 1.7081455 1.7543629 1.7858724 1.8124631 1.8267269 1.8993546 1.9238392 1.9486417 1.9894410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1555.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1097.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 334.003 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.320 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 0.11538 0.19231 0.07143 330 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970602 -3.5957768 -3.5930440 -3.5917800 -3.5868725 -3.5860016 -3.4737905 -3.4735745 -2.2207096 -2.2205795 -2.2200363 -2.2200058 -2.2199697 -2.2199314 -2.2199069 -2.2198463 -2.2189138 -2.2188982 -1.4119765 -1.4115669 -1.4111822 -1.4101700 -1.4096877 -1.4086718 -0.5044149 -0.4298452 0.0127078 0.0614489 0.0691665 0.1058466 0.1170061 0.1542470 0.1628739 0.2425547 0.2515941 0.2641199 0.2715850 0.2724335 0.3576923 0.3910098 0.4267541 0.4527538 0.6058210 0.6933151 0.7157488 0.7801038 0.8041916 0.8219068 0.8641530 0.9313369 0.9623096 1.0394847 1.0692757 1.1426538 1.1687575 1.1833870 1.2148640 1.2382329 1.3051094 1.3804485 1.4394159 1.4511532 1.5169394 1.5317108 1.5971062 1.6324108 1.6829010 1.7400591 1.7523579 1.7623327 1.8065531 1.8511592 1.8853492 1.9267829 1.9515886 1.9995960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 933.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 199.865 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 3.0 K= 0.11538 0.19231 0.14286 331 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970601 -3.5957765 -3.5930442 -3.5917802 -3.5868720 -3.5860015 -3.4737901 -3.4735748 -2.2207130 -2.2205893 -2.2200382 -2.2200135 -2.2199648 -2.2199199 -2.2199045 -2.2198403 -2.2189147 -2.2189025 -1.4119772 -1.4115683 -1.4111823 -1.4101704 -1.4096813 -1.4086766 -0.5037412 -0.4307977 0.0140070 0.0571126 0.0725354 0.1055091 0.1176916 0.1542183 0.1629889 0.2423845 0.2540022 0.2644713 0.2715743 0.2725551 0.3580750 0.3797056 0.4309410 0.4557185 0.6012485 0.7040156 0.7195069 0.7719380 0.8058080 0.8261273 0.8594835 0.9251532 0.9637116 1.0411144 1.0637281 1.1302034 1.1620811 1.1939252 1.2408225 1.2458215 1.3022957 1.3762962 1.4334598 1.4480576 1.5081931 1.5440176 1.5975592 1.6332637 1.6662769 1.7223765 1.7331922 1.7861832 1.8090942 1.8425295 1.8994449 1.9235471 1.9594628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1259.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 771.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.620 192.332 Mflops Seclr4(Backtransform (CPU)) : 0.050 196.023 Mflops TIME HAMILT (CPU) = 1.6, HNS = 2.6, HORB = 0.0, DIAG = 3.3 K= 0.11538 0.19231 0.21429 332 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970601 -3.5957765 -3.5930445 -3.5917803 -3.5868739 -3.5860015 -3.4737897 -3.4735754 -2.2207186 -2.2205876 -2.2200390 -2.2200189 -2.2199631 -2.2199252 -2.2199117 -2.2198599 -2.2189393 -2.2189100 -1.4119781 -1.4115701 -1.4111825 -1.4101712 -1.4096723 -1.4086845 -0.5027376 -0.4322030 0.0161514 0.0524329 0.0755445 0.1050775 0.1186229 0.1541821 0.1631255 0.2422976 0.2574413 0.2650488 0.2715604 0.2727508 0.3586084 0.3686781 0.4286971 0.4619628 0.5982720 0.7123248 0.7314692 0.7605647 0.8085525 0.8302177 0.8508275 0.9216477 0.9646126 1.0215829 1.0721232 1.1235235 1.1607739 1.2086075 1.2513576 1.2722591 1.2961757 1.3564397 1.4285548 1.4629365 1.5004246 1.5491444 1.5707477 1.6429473 1.6750673 1.6847595 1.7328544 1.7731111 1.8252806 1.8595434 1.8821947 1.9396053 1.9689368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3188.810 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 981.172 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 288.254 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.067 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 2.2 K= 0.11538 0.19231 0.28571 333 MATRIX SIZE 726 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970602 -3.5957770 -3.5930445 -3.5917803 -3.5868745 -3.5860021 -3.4737891 -3.4735760 -2.2207204 -2.2205903 -2.2200387 -2.2200241 -2.2199622 -2.2199397 -2.2199217 -2.2198746 -2.2189469 -2.2189181 -1.4119792 -1.4115723 -1.4111828 -1.4101718 -1.4096619 -1.4086929 -0.5015778 -0.4338072 0.0191028 0.0474607 0.0780893 0.1046564 0.1195937 0.1541473 0.1632349 0.2423128 0.2611951 0.2659774 0.2715503 0.2730078 0.3579325 0.3606631 0.4232474 0.4670827 0.5997440 0.7154341 0.7477671 0.7509587 0.8124888 0.8319362 0.8414536 0.9218912 0.9571042 1.0034610 1.0771960 1.1243076 1.1701104 1.2262462 1.2454690 1.2908999 1.3023541 1.3435638 1.4138067 1.4739886 1.5014910 1.5435881 1.5581964 1.6214049 1.6713836 1.6863260 1.7398204 1.7667318 1.8272071 1.8531319 1.9069184 1.9371946 1.9846113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1411.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1058.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 317.565 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.516 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.11538 0.19231 0.35714 334 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970601 -3.5957773 -3.5930440 -3.5917802 -3.5868735 -3.5860023 -3.4737885 -3.4735765 -2.2207206 -2.2206005 -2.2200268 -2.2200184 -2.2199581 -2.2199326 -2.2199119 -2.2198782 -2.2189482 -2.2189123 -1.4119800 -1.4115740 -1.4111830 -1.4101724 -1.4096523 -1.4087003 -0.5004864 -0.4352972 0.0227825 0.0423025 0.0800424 0.1043169 0.1204267 0.1541231 0.1633041 0.2423921 0.2638504 0.2678242 0.2715424 0.2732879 0.3516946 0.3605321 0.4175162 0.4692260 0.6058048 0.7146675 0.7372803 0.7707665 0.8173037 0.8259511 0.8416336 0.9232255 0.9358148 0.9953798 1.0832137 1.1286062 1.1875226 1.2228139 1.2419266 1.2981884 1.3154233 1.3534951 1.3931228 1.4628599 1.5091045 1.5267555 1.5714630 1.6005764 1.6534617 1.6971115 1.7431018 1.7757808 1.8212748 1.8599185 1.9218078 1.9409697 1.9805728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2572.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 803.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.130 164.357 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 3.7 K= 0.11538 0.19231 0.42857 335 MATRIX SIZE 728 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970603 -3.5957777 -3.5930440 -3.5917803 -3.5868734 -3.5860036 -3.4737882 -3.4735769 -2.2207216 -2.2206054 -2.2200288 -2.2200156 -2.2199548 -2.2199365 -2.2199214 -2.2198982 -2.2189599 -2.2189107 -1.4119807 -1.4115752 -1.4111834 -1.4101728 -1.4096457 -1.4087058 -0.4997026 -0.4363563 0.0270569 0.0371221 0.0812709 0.1040974 0.1209832 0.1541041 0.1633308 0.2424682 0.2648482 0.2701088 0.2715593 0.2735059 0.3473332 0.3610372 0.4132737 0.4694079 0.6132897 0.7091690 0.7330580 0.7850971 0.8185021 0.8216498 0.8526649 0.9028682 0.9309467 0.9897161 1.0960565 1.1307678 1.1899658 1.2174061 1.2478102 1.2953294 1.3348377 1.3637368 1.3831338 1.4409721 1.5019194 1.5320706 1.5625441 1.6152149 1.6317026 1.7128071 1.7303959 1.7801019 1.8252799 1.8898820 1.9036548 1.9371908 1.9944046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 736 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 736 128 allocate hpanel 0.7 MB dimensions 736 128 allocate spanelus 0.7 MB dimensions 736 128 allocate slen 0.7 MB dimensions 736 128 allocate x2 0.7 MB dimensions 736 128 allocate legendre 9.3 MB dimensions 736 13 128 allocate al,bl (row) 0.2 MB dimensions 736 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 736 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1476.623 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 738.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 217.862 Mflops Seclr4(Backtransform (CPU)) : 0.040 257.306 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 3.1 K= 0.11538 0.19231 0.50000 336 MATRIX SIZE 736 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970617 -3.5957782 -3.5930444 -3.5917810 -3.5868735 -3.5860047 -3.4737880 -3.4735770 -2.2207312 -2.2206357 -2.2200425 -2.2200294 -2.2199718 -2.2199488 -2.2199386 -2.2199118 -2.2189835 -2.2189299 -1.4119816 -1.4115760 -1.4111835 -1.4101731 -1.4096436 -1.4087079 -0.4994169 -0.4367406 0.0310070 0.0328624 0.0816902 0.1040212 0.1211776 0.1540946 0.1633326 0.2424957 0.2650887 0.2710121 0.2716243 0.2735856 0.3458399 0.3612338 0.4117079 0.4692384 0.6168386 0.7056598 0.7324883 0.7900305 0.8161466 0.8224776 0.8713131 0.8782789 0.9325511 0.9869746 1.1051988 1.1302591 1.1798696 1.2284229 1.2464524 1.2922701 1.3466480 1.3608130 1.3876621 1.4279847 1.4972143 1.5311123 1.5778255 1.5864597 1.6582763 1.6938487 1.7335378 1.7860135 1.8347596 1.8690404 1.9254370 1.9455430 1.9850655 1.9982678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 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) : 0.4 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1116.975 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 481.832 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.874 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.11538 0.23077 0.00000 337 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969884 -3.5954911 -3.5933353 -3.5918576 -3.5868314 -3.5860391 -3.4737782 -3.4735815 -2.2206984 -2.2205658 -2.2200354 -2.2200074 -2.2199749 -2.2199326 -2.2199009 -2.2198404 -2.2189086 -2.2188936 -1.4120974 -1.4114890 -1.4113626 -1.4102136 -1.4096136 -1.4086665 -0.4979927 -0.4283990 0.0187889 0.0596554 0.0638608 0.1066752 0.1076083 0.1591160 0.1591753 0.2377386 0.2508523 0.2576767 0.2669864 0.2683202 0.3632193 0.3820455 0.4154218 0.4511105 0.6164744 0.6781158 0.7207127 0.7910733 0.8151270 0.8433308 0.8830363 0.9238744 0.9416780 1.0271962 1.0611682 1.1534028 1.1670851 1.1776225 1.2052823 1.2649992 1.3070045 1.3583263 1.4538612 1.4896807 1.5094987 1.5710253 1.5933890 1.6336189 1.6728169 1.7315429 1.7975172 1.8227543 1.8437592 1.8456968 1.8939983 1.9207787 1.9280778 1.9766394 1.9935272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3123.378 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 669.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 240.260 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.565 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.4, HORB = 0.0, DIAG = 2.7 K= 0.11538 0.23077 0.07143 338 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969887 -3.5954916 -3.5933354 -3.5918576 -3.5868314 -3.5860396 -3.4737781 -3.4735816 -2.2207024 -2.2205749 -2.2200391 -2.2200120 -2.2199789 -2.2199453 -2.2199127 -2.2198443 -2.2189173 -2.2189035 -1.4120978 -1.4114896 -1.4113629 -1.4102139 -1.4096116 -1.4086681 -0.4977679 -0.4287004 0.0189038 0.0568550 0.0666295 0.1064443 0.1079363 0.1590121 0.1593219 0.2376094 0.2515890 0.2577927 0.2669822 0.2683722 0.3633603 0.3783574 0.4184535 0.4511208 0.6117421 0.6848719 0.7212944 0.7852777 0.8179875 0.8444139 0.8824513 0.9166370 0.9489463 1.0292005 1.0565772 1.1426335 1.1708176 1.1883186 1.2054727 1.2661613 1.3045408 1.3657726 1.4544718 1.4767739 1.5144408 1.5614818 1.6097325 1.6144001 1.6980454 1.7326607 1.7839866 1.7921769 1.8299579 1.8643124 1.8964664 1.9275486 1.9494267 1.9649884 1.9932618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 784.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 173.641 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.147 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 3.5 K= 0.11538 0.23077 0.14286 339 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969885 -3.5954916 -3.5933355 -3.5918580 -3.5868315 -3.5860396 -3.4737778 -3.4735819 -2.2207049 -2.2205832 -2.2200422 -2.2200140 -2.2199661 -2.2199352 -2.2199212 -2.2198584 -2.2189156 -2.2189004 -1.4120989 -1.4114907 -1.4113634 -1.4102143 -1.4096051 -1.4086720 -0.4971277 -0.4295549 0.0193099 0.0525876 0.0707340 0.1061033 0.1085559 0.1589305 0.1595185 0.2373446 0.2535152 0.2581992 0.2669703 0.2685216 0.3637135 0.3710757 0.4222572 0.4526883 0.6021624 0.7003710 0.7233886 0.7732732 0.8211007 0.8479451 0.8765998 0.9121750 0.9571967 1.0252991 1.0557981 1.1319451 1.1644291 1.1935894 1.2311395 1.2677832 1.3013245 1.3710287 1.4556381 1.4649690 1.5196893 1.5463002 1.5865628 1.6526909 1.6951623 1.7373804 1.7601020 1.7802195 1.8091802 1.8603688 1.9098708 1.9388318 1.9520414 1.9829800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1777.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 746.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 212.677 Mflops Seclr4(Backtransform (CPU)) : 0.050 194.400 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 3.0 K= 0.11538 0.23077 0.21429 340 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969885 -3.5954916 -3.5933349 -3.5918575 -3.5868329 -3.5860393 -3.4737773 -3.4735824 -2.2206991 -2.2205818 -2.2200432 -2.2200184 -2.2199566 -2.2199373 -2.2199162 -2.2198577 -2.2189310 -2.2188998 -1.4121004 -1.4114924 -1.4113642 -1.4102147 -1.4095957 -1.4086783 -0.4961739 -0.4308173 0.0201538 0.0480679 0.0747635 0.1058351 0.1092118 0.1588938 0.1596992 0.2371353 0.2557718 0.2592037 0.2669640 0.2687676 0.3628421 0.3656490 0.4208822 0.4575060 0.5937552 0.7149429 0.7306582 0.7598303 0.8214530 0.8531296 0.8655946 0.9147658 0.9596176 1.0116192 1.0683322 1.1211094 1.1555431 1.2055414 1.2593622 1.2692072 1.3052987 1.3544773 1.4510361 1.4717337 1.5182276 1.5476823 1.5736091 1.6659068 1.6823059 1.6982099 1.7592628 1.7822569 1.8340847 1.8609433 1.8913801 1.9360824 1.9580391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1594.405 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1034.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 389.473 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.11538 0.23077 0.28571 341 MATRIX SIZE 726 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969886 -3.5954918 -3.5933352 -3.5918583 -3.5868331 -3.5860399 -3.4737768 -3.4735830 -2.2207137 -2.2205872 -2.2200521 -2.2200299 -2.2199629 -2.2199452 -2.2199198 -2.2198723 -2.2189466 -2.2189180 -1.4121024 -1.4114942 -1.4113653 -1.4102157 -1.4095856 -1.4086852 -0.4950724 -0.4322615 0.0215942 0.0434337 0.0783571 0.1056696 0.1097889 0.1588804 0.1598276 0.2370536 0.2571716 0.2613428 0.2669489 0.2690522 0.3585145 0.3658805 0.4151674 0.4629024 0.5898100 0.7179736 0.7429166 0.7539840 0.8201634 0.8550719 0.8595510 0.9162466 0.9507587 1.0062212 1.0781118 1.1147876 1.1581980 1.2189892 1.2481679 1.2942727 1.3147897 1.3417045 1.4274943 1.4835866 1.5275000 1.5524088 1.5692544 1.6465938 1.6507594 1.6860431 1.7697911 1.7914429 1.8605969 1.8643809 1.8846877 1.9359398 1.9614786 1.9921787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1428.994 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 727.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 306.213 Mflops Seclr4(Backtransform (CPU)) : 0.040 251.742 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.2, HORB = 0.0, DIAG = 2.3 K= 0.11538 0.23077 0.35714 342 MATRIX SIZE 728 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969890 -3.5954918 -3.5933354 -3.5918585 -3.5868331 -3.5860403 -3.4737763 -3.4735834 -2.2207128 -2.2205878 -2.2200549 -2.2200308 -2.2199744 -2.2199524 -2.2199170 -2.2198770 -2.2189524 -2.2189034 -1.4121042 -1.4114959 -1.4113661 -1.4102162 -1.4095762 -1.4086914 -0.4940366 -0.4336054 0.0237334 0.0388185 0.0811982 0.1055982 0.1102213 0.1588834 0.1598927 0.2370802 0.2577984 0.2638541 0.2669534 0.2692922 0.3560574 0.3667793 0.4080734 0.4661188 0.5910301 0.7123390 0.7393152 0.7712687 0.8203186 0.8506031 0.8635790 0.9088956 0.9383855 1.0057518 1.0838854 1.1176694 1.1733997 1.2241634 1.2303514 1.2861432 1.3405962 1.3551202 1.4091680 1.4754968 1.5361512 1.5386412 1.5897051 1.6180253 1.6291410 1.6897658 1.7717792 1.8025098 1.8493687 1.8707208 1.9173187 1.9377664 1.9615376 1.9777950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 729 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 729 128 allocate hpanel 0.7 MB dimensions 729 128 allocate spanelus 0.7 MB dimensions 729 128 allocate slen 0.7 MB dimensions 729 128 allocate x2 0.7 MB dimensions 729 128 allocate legendre 9.3 MB dimensions 729 13 128 allocate al,bl (row) 0.2 MB dimensions 729 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 729 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2582.803 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1047.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 295.178 Mflops Seclr4(Backtransform (CPU)) : 0.030 332.151 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.2 K= 0.11538 0.23077 0.42857 343 MATRIX SIZE 729 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969898 -3.5954920 -3.5933347 -3.5918583 -3.5868325 -3.5860407 -3.4737759 -3.4735838 -2.2207150 -2.2205826 -2.2200440 -2.2200329 -2.2199775 -2.2199420 -2.2199213 -2.2198903 -2.2189598 -2.2189047 -1.4121053 -1.4114969 -1.4113665 -1.4102167 -1.4095696 -1.4086958 -0.4932928 -0.4345615 0.0265665 0.0344175 0.0830166 0.1055890 0.1104773 0.1588999 0.1599145 0.2371465 0.2581115 0.2656693 0.2670261 0.2693889 0.3554912 0.3675898 0.4021312 0.4671529 0.5949621 0.7035368 0.7388314 0.7829191 0.8272492 0.8508847 0.8662077 0.8896789 0.9347677 1.0016844 1.0967918 1.1200839 1.1953425 1.2048039 1.2270332 1.2709160 1.3598823 1.3811880 1.4044832 1.4537072 1.5187096 1.5516021 1.5772641 1.6000629 1.6428275 1.7100356 1.7527137 1.8051251 1.8388163 1.8817717 1.9249491 1.9398221 1.9642269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1620.904 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 748.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 218.856 Mflops Seclr4(Backtransform (CPU)) : 0.040 253.127 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.2, HORB = 0.0, DIAG = 3.0 K= 0.11538 0.23077 0.50000 344 MATRIX SIZE 730 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969895 -3.5954926 -3.5933345 -3.5918582 -3.5868323 -3.5860420 -3.4737758 -3.4735839 -2.2207157 -2.2205863 -2.2200387 -2.2200310 -2.2199627 -2.2199480 -2.2199346 -2.2198994 -2.2189774 -2.2189170 -1.4121056 -1.4114976 -1.4113670 -1.4102168 -1.4095674 -1.4086975 -0.4930217 -0.4349086 0.0293198 0.0311276 0.0836436 0.1055897 0.1105586 0.1589064 0.1599152 0.2371739 0.2582075 0.2662619 0.2671608 0.2693708 0.3555599 0.3679434 0.3997400 0.4672841 0.5971104 0.6995128 0.7391260 0.7856159 0.8334256 0.8568534 0.8650293 0.8758172 0.9346086 0.9990111 1.1063862 1.1197461 1.1915274 1.2123899 1.2240530 1.2603156 1.3696656 1.3930091 1.4093627 1.4368298 1.5119267 1.5622149 1.5719458 1.5777508 1.6753875 1.6948316 1.7621940 1.7959421 1.8298036 1.8789815 1.9413991 1.9457154 1.9727979 1.9868986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1353.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1075.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 290.100 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.776 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.11538 0.26923 0.00000 345 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968793 -3.5951904 -3.5936418 -3.5919732 -3.5867844 -3.5860826 -3.4737642 -3.4735900 -2.2206774 -2.2205467 -2.2200409 -2.2200195 -2.2199756 -2.2199422 -2.2198876 -2.2198427 -2.2189055 -2.2188892 -1.4122151 -1.4115521 -1.4114001 -1.4102673 -1.4095280 -1.4086730 -0.4905247 -0.4276466 0.0233319 0.0562989 0.0567509 0.1026048 0.1094167 0.1551368 0.1647647 0.2315329 0.2505865 0.2527762 0.2617935 0.2647120 0.3687920 0.3691671 0.4069168 0.4499401 0.6242494 0.6704775 0.7273278 0.7974864 0.8073460 0.8745535 0.8804758 0.9268573 0.9378795 1.0306949 1.0480005 1.1402561 1.1623656 1.1735381 1.2222346 1.2852829 1.3108607 1.3601413 1.4523036 1.5136053 1.5190429 1.6073482 1.6095723 1.6113649 1.6521059 1.7657527 1.8300118 1.8424743 1.8426505 1.8645363 1.8733093 1.9017846 1.9107827 1.9578705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.7 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1548.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 714.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.140 157.832 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.556 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.5, HORB = 0.0, DIAG = 3.8 K= 0.11538 0.26923 0.07143 346 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968794 -3.5951906 -3.5936420 -3.5919728 -3.5867846 -3.5860832 -3.4737641 -3.4735901 -2.2206724 -2.2205493 -2.2200407 -2.2200235 -2.2199867 -2.2199550 -2.2199056 -2.2198546 -2.2189107 -2.2188984 -1.4122156 -1.4115526 -1.4114005 -1.4102675 -1.4095262 -1.4086743 -0.4903146 -0.4279077 0.0230249 0.0512547 0.0622051 0.1026439 0.1093925 0.1552037 0.1647541 0.2314231 0.2509144 0.2530542 0.2617907 0.2647759 0.3662344 0.3696539 0.4096986 0.4496003 0.6162834 0.6797386 0.7277716 0.7868385 0.8136786 0.8737876 0.8829699 0.9169449 0.9507345 1.0286952 1.0445215 1.1393399 1.1639820 1.1815110 1.2172886 1.2752312 1.3199729 1.3670221 1.4562179 1.5011050 1.5161814 1.5742446 1.6196846 1.6328048 1.6780539 1.7621358 1.7872443 1.8185302 1.8496292 1.8675914 1.8851292 1.8998354 1.9384968 1.9605167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1769.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1126.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 337.138 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.113 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.11538 0.26923 0.14286 347 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968794 -3.5951908 -3.5936419 -3.5919729 -3.5867847 -3.5860831 -3.4737639 -3.4735904 -2.2206770 -2.2205621 -2.2200422 -2.2200234 -2.2199719 -2.2199478 -2.2199131 -2.2198624 -2.2189183 -2.2188958 -1.4122168 -1.4115536 -1.4114016 -1.4102680 -1.4095199 -1.4086774 -0.4897162 -0.4286482 0.0222896 0.0463650 0.0681516 0.1027421 0.1093039 0.1553839 0.1647253 0.2311844 0.2514889 0.2541115 0.2617854 0.2649517 0.3617560 0.3702412 0.4145686 0.4496644 0.6016846 0.6977158 0.7292699 0.7715540 0.8170882 0.8712208 0.8880122 0.9103848 0.9662360 1.0162352 1.0485671 1.1341189 1.1693413 1.1811445 1.2288340 1.2613743 1.3307711 1.3726044 1.4646241 1.4933205 1.4995854 1.5558281 1.6167228 1.6647487 1.7228680 1.7347041 1.7510186 1.7888629 1.8316543 1.8665185 1.8882374 1.9118182 1.9609614 1.9780015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1393.952 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1045.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 241.261 Mflops Seclr4(Backtransform (CPU)) : 0.050 195.481 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.11538 0.26923 0.21429 348 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968795 -3.5951910 -3.5936421 -3.5919730 -3.5867860 -3.5860828 -3.4737634 -3.4735908 -2.2206892 -2.2205681 -2.2200521 -2.2200283 -2.2199772 -2.2199530 -2.2199128 -2.2198620 -2.2189147 -2.2189136 -1.4122189 -1.4115551 -1.4114034 -1.4102685 -1.4095112 -1.4086820 -0.4888254 -0.4297444 0.0215512 0.0417381 0.0740490 0.1028772 0.1091041 0.1556265 0.1646773 0.2309644 0.2518785 0.2558982 0.2617758 0.2651981 0.3583010 0.3710861 0.4156715 0.4525209 0.5883574 0.7120693 0.7338016 0.7592654 0.8157952 0.8662725 0.8937184 0.9088769 0.9749178 1.0050005 1.0625955 1.1255943 1.1513139 1.1953606 1.2489144 1.2621201 1.3303560 1.3646200 1.4542922 1.4955827 1.5127378 1.5555876 1.6073987 1.6665659 1.7026618 1.7169877 1.7686475 1.7842893 1.8295792 1.8621450 1.8885638 1.8993468 1.9640740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1259.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 713.081 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.980 169.098 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 3.6 K= 0.11538 0.26923 0.28571 349 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968800 -3.5951911 -3.5936415 -3.5919729 -3.5867857 -3.5860836 -3.4737630 -3.4735913 -2.2206939 -2.2205711 -2.2200577 -2.2200262 -2.2199808 -2.2199543 -2.2199102 -2.2198694 -2.2189392 -2.2188989 -1.4122215 -1.4115566 -1.4114049 -1.4102692 -1.4095013 -1.4086874 -0.4877972 -0.4310011 0.0212408 0.0373435 0.0794690 0.1030327 0.1087419 0.1558653 0.1646252 0.2308568 0.2521343 0.2578474 0.2617804 0.2654180 0.3574577 0.3721220 0.4111881 0.4577537 0.5794231 0.7105206 0.7405745 0.7608243 0.8136519 0.8622966 0.8990852 0.9035348 0.9686013 1.0115705 1.0790821 1.1120747 1.1452319 1.2052287 1.2439262 1.2928087 1.3119279 1.3646426 1.4328253 1.5053129 1.5427870 1.5621970 1.5990760 1.6305363 1.6758174 1.6970235 1.7864674 1.8179337 1.8329325 1.8602707 1.8860509 1.8957330 1.9710734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 948.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 472.901 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.978 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.11538 0.26923 0.35714 350 MATRIX SIZE 724 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968802 -3.5951911 -3.5936414 -3.5919729 -3.5867858 -3.5860838 -3.4737625 -3.4735917 -2.2206950 -2.2205720 -2.2200592 -2.2200288 -2.2199798 -2.2199509 -2.2199087 -2.2198799 -2.2189442 -2.2188987 -1.4122237 -1.4115579 -1.4114063 -1.4102697 -1.4094923 -1.4086923 -0.4868309 -0.4321732 0.0216257 0.0332964 0.0839321 0.1032100 0.1082131 0.1560537 0.1645726 0.2308628 0.2523200 0.2594686 0.2618140 0.2654951 0.3595727 0.3732627 0.4033961 0.4621689 0.5760333 0.6992559 0.7429079 0.7731694 0.8165850 0.8610578 0.8905872 0.9036742 0.9587519 1.0216693 1.0894515 1.1071184 1.1556883 1.2046274 1.2380544 1.2698076 1.3445238 1.3658636 1.4277144 1.4952237 1.5521330 1.5746663 1.5926594 1.6137442 1.6590722 1.6854371 1.7818621 1.8285534 1.8360417 1.8750709 1.8845298 1.9132742 1.9713046 1.9838262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1428.994 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1102.367 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.650 194.127 Mflops Seclr4(Backtransform (CPU)) : 0.040 248.430 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 3.1 K= 0.11538 0.26923 0.42857 351 MATRIX SIZE 728 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968805 -3.5951916 -3.5936419 -3.5919729 -3.5867857 -3.5860842 -3.4737623 -3.4735920 -2.2206997 -2.2205816 -2.2200651 -2.2200360 -2.2199674 -2.2199526 -2.2199261 -2.2198860 -2.2189532 -2.2188999 -1.4122251 -1.4115589 -1.4114076 -1.4102701 -1.4094861 -1.4086959 -0.4861376 -0.4330090 0.0226870 0.0299129 0.0869321 0.1033946 0.1076525 0.1561674 0.1645326 0.2309165 0.2524354 0.2604919 0.2619196 0.2654106 0.3634840 0.3745326 0.3951281 0.4643679 0.5766679 0.6884795 0.7448582 0.7789661 0.8300739 0.8615963 0.8729177 0.9064394 0.9518641 1.0228459 1.1010903 1.1093626 1.1773513 1.2018582 1.2179415 1.2453917 1.3731913 1.3853023 1.4287610 1.4696638 1.5413903 1.5671216 1.5842310 1.6364501 1.6493046 1.7053099 1.7518273 1.8251415 1.8404782 1.8635715 1.8892202 1.9388276 1.9828795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1428.994 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 787.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 197.861 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.2, HORB = 0.0, DIAG = 3.2 K= 0.11538 0.26923 0.50000 352 MATRIX SIZE 728 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968806 -3.5951919 -3.5936423 -3.5919726 -3.5867855 -3.5860852 -3.4737622 -3.4735921 -2.2207006 -2.2205745 -2.2200637 -2.2200298 -2.2199628 -2.2199595 -2.2199260 -2.2198976 -2.2189669 -2.2188919 -1.4122256 -1.4115593 -1.4114079 -1.4102702 -1.4094840 -1.4086973 -0.4858848 -0.4333126 0.0235462 0.0282580 0.0880022 0.1034904 0.1073874 0.1562050 0.1645188 0.2309438 0.2524737 0.2608118 0.2620228 0.2653312 0.3657191 0.3755133 0.3908488 0.4649232 0.5776049 0.6841145 0.7457316 0.7797382 0.8455029 0.8560300 0.8631946 0.9073373 0.9493633 1.0214511 1.1075903 1.1122888 1.1935642 1.2010687 1.2057487 1.2288832 1.3816064 1.4126016 1.4238973 1.4494014 1.5378798 1.5550957 1.5880547 1.6282762 1.6835877 1.6917810 1.7558416 1.8026803 1.8391056 1.8655689 1.8886629 1.9561020 1.9947111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.9 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1382.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 704.242 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 323.158 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.320 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.4, HORB = 0.0, DIAG = 2.2 K= 0.11538 0.30769 0.00000 353 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967348 -3.5948795 -3.5939600 -3.5921229 -3.5867329 -3.5861320 -3.4737491 -3.4735998 -2.2206518 -2.2205424 -2.2200608 -2.2200362 -2.2199807 -2.2199740 -2.2199105 -2.2198609 -2.2189075 -2.2188943 -1.4123196 -1.4117428 -1.4113031 -1.4103305 -1.4094365 -1.4086914 -0.4824623 -0.4275040 0.0229556 0.0452316 0.0588898 0.1038278 0.1114766 0.1507980 0.1710307 0.2250658 0.2486094 0.2497826 0.2562631 0.2611588 0.3582077 0.3741341 0.3983757 0.4481064 0.6319154 0.6668555 0.7346426 0.7978828 0.8000360 0.8685534 0.8830270 0.9284156 0.9575974 1.0449072 1.0453736 1.1129102 1.1694582 1.1829540 1.2263489 1.2908759 1.3157382 1.3914677 1.4366687 1.5269843 1.5373730 1.5961777 1.6096236 1.6303972 1.6776805 1.7481630 1.8230518 1.8264671 1.8460149 1.8491189 1.8720580 1.9230119 1.9463800 1.9540732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1827.629 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 535.569 Mflops Seclr4(Backtransform (CPU)) : 0.020 485.664 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.11538 0.30769 0.07143 354 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967339 -3.5948790 -3.5939598 -3.5921229 -3.5867327 -3.5861321 -3.4737490 -3.4735999 -2.2206441 -2.2205315 -2.2200504 -2.2200260 -2.2199825 -2.2199624 -2.2199026 -2.2198552 -2.2189073 -2.2188946 -1.4123199 -1.4117430 -1.4113031 -1.4103307 -1.4094344 -1.4086922 -0.4822702 -0.4277194 0.0223778 0.0427334 0.0620454 0.1038169 0.1114570 0.1508851 0.1710181 0.2250079 0.2481996 0.2505029 0.2562624 0.2612170 0.3567919 0.3747182 0.4010030 0.4476323 0.6206539 0.6781852 0.7349330 0.7829284 0.8101212 0.8725824 0.8779538 0.9314003 0.9623729 1.0360827 1.0467989 1.1223536 1.1643572 1.1893085 1.2245040 1.2669120 1.3412527 1.3879404 1.4452928 1.5048689 1.5348302 1.5776859 1.6385490 1.6544148 1.6756421 1.7452917 1.7778920 1.8282971 1.8431194 1.8535230 1.8801101 1.9146205 1.9540560 1.9737526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1843.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 501.499 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.11538 0.30769 0.14286 355 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967344 -3.5948790 -3.5939600 -3.5921236 -3.5867328 -3.5861318 -3.4737488 -3.4736001 -2.2206522 -2.2205541 -2.2200494 -2.2200270 -2.2199986 -2.2199630 -2.2198977 -2.2198587 -2.2189144 -2.2188902 -1.4123221 -1.4117443 -1.4113040 -1.4103311 -1.4094286 -1.4086945 -0.4817238 -0.4283324 0.0208758 0.0381925 0.0683464 0.1037533 0.1113719 0.1511172 0.1709834 0.2248699 0.2477477 0.2517544 0.2562543 0.2613595 0.3544661 0.3758383 0.4067780 0.4468442 0.6019866 0.6953703 0.7359631 0.7680821 0.8132898 0.8691352 0.8821627 0.9335532 0.9766203 1.0221489 1.0500266 1.1351441 1.1660095 1.1805527 1.2337537 1.2445285 1.3652248 1.3774274 1.4662203 1.4808924 1.5137861 1.5793339 1.6614719 1.6684630 1.7058079 1.7240134 1.7566045 1.7873489 1.8282280 1.8394242 1.9068565 1.9158123 1.9677366 1.9910142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1399.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 713.081 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.130 122.012 Mflops Seclr4(Backtransform (CPU)) : 0.050 196.023 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 4.8 K= 0.11538 0.30769 0.21429 356 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967347 -3.5948792 -3.5939606 -3.5921235 -3.5867346 -3.5861318 -3.4737484 -3.4736005 -2.2206525 -2.2205662 -2.2200614 -2.2200297 -2.2200064 -2.2199649 -2.2199172 -2.2198708 -2.2189191 -2.2189070 -1.4123247 -1.4117464 -1.4113057 -1.4103316 -1.4094207 -1.4086979 -0.4809109 -0.4292418 0.0190240 0.0336320 0.0752743 0.1035951 0.1111599 0.1514385 0.1709301 0.2247466 0.2474797 0.2529963 0.2562553 0.2615037 0.3538648 0.3770518 0.4109659 0.4477624 0.5846361 0.7022398 0.7395952 0.7622819 0.8110651 0.8629931 0.8890912 0.9331525 0.9959705 1.0113040 1.0592254 1.1355522 1.1540565 1.1807818 1.2306120 1.2634849 1.3405301 1.3862176 1.4555003 1.4937997 1.5231979 1.5834290 1.6426528 1.6610909 1.7179794 1.7316251 1.7606003 1.7748376 1.8008882 1.8305241 1.9056397 1.9145873 1.9967435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 848.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 203.961 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 3.0 K= 0.11538 0.30769 0.28571 357 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967349 -3.5948787 -3.5939606 -3.5921230 -3.5867333 -3.5861322 -3.4737480 -3.4736009 -2.2206543 -2.2205666 -2.2200525 -2.2200274 -2.2199863 -2.2199457 -2.2199093 -2.2198751 -2.2189112 -2.2188894 -1.4123273 -1.4117481 -1.4113072 -1.4103323 -1.4094113 -1.4087012 -0.4799733 -0.4302866 0.0174350 0.0294434 0.0819192 0.1032685 0.1107748 0.1517725 0.1708726 0.2247140 0.2473600 0.2539988 0.2562820 0.2615538 0.3562903 0.3782918 0.4096152 0.4519491 0.5712976 0.6932927 0.7447131 0.7697482 0.8085973 0.8613222 0.8860035 0.9341485 1.0007015 1.0200766 1.0744225 1.1257557 1.1365823 1.1872083 1.2348469 1.2898854 1.3092186 1.3786123 1.4512487 1.5120567 1.5483857 1.5899733 1.6153956 1.6418493 1.6902884 1.7293935 1.7714640 1.7958619 1.8018089 1.8271314 1.8917741 1.9227410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.9 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 910.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 309.108 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.000 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 0.11538 0.30769 0.35714 358 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967350 -3.5948791 -3.5939598 -3.5921227 -3.5867334 -3.5861324 -3.4737476 -3.4736013 -2.2206534 -2.2205605 -2.2200546 -2.2200270 -2.2199786 -2.2199564 -2.2199058 -2.2198809 -2.2189274 -2.2188886 -1.4123296 -1.4117499 -1.4113084 -1.4103327 -1.4094029 -1.4087049 -0.4790928 -0.4312644 0.0165154 0.0258249 0.0877243 0.1026588 0.1102393 0.1520506 0.1708199 0.2247637 0.2473160 0.2546398 0.2563457 0.2614680 0.3619150 0.3794761 0.4030956 0.4572052 0.5634636 0.6790582 0.7484495 0.7783390 0.8123273 0.8623964 0.8777566 0.9339718 0.9944010 1.0389764 1.0889884 1.1112234 1.1424318 1.1841113 1.2411209 1.2577089 1.3348052 1.3728733 1.4543622 1.5114092 1.5520459 1.6024143 1.6122685 1.6270668 1.6825760 1.7119048 1.7664508 1.7768836 1.8085154 1.8706817 1.8849572 1.9326205 1.9867238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1411.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 747.212 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.090 164.435 Mflops Seclr4(Backtransform (CPU)) : 0.050 197.109 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 3.7 K= 0.11538 0.30769 0.42857 359 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967354 -3.5948795 -3.5939606 -3.5921227 -3.5867341 -3.5861327 -3.4737474 -3.4736015 -2.2206558 -2.2205697 -2.2200661 -2.2200371 -2.2199737 -2.2199647 -2.2199163 -2.2198891 -2.2189394 -2.2188884 -1.4123313 -1.4117511 -1.4113095 -1.4103332 -1.4093972 -1.4087077 -0.4784617 -0.4319634 0.0163236 0.0231286 0.0921382 0.1017137 0.1097326 0.1522254 0.1707767 0.2248385 0.2473062 0.2549472 0.2564201 0.2613229 0.3697806 0.3806938 0.3938025 0.4607095 0.5607166 0.6673296 0.7513157 0.7798511 0.8236625 0.8553094 0.8797635 0.9291393 0.9902451 1.0466149 1.0974308 1.1138694 1.1593854 1.1829244 1.2189065 1.2333347 1.3594080 1.3945517 1.4459771 1.4849703 1.5563310 1.5897965 1.6226189 1.6419607 1.6876975 1.7121137 1.7369716 1.7731142 1.8040910 1.8633881 1.9105366 1.9418790 1.9999568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1607.618 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 701.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 227.627 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.823 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.7, HORB = 0.0, DIAG = 2.9 K= 0.11538 0.30769 0.50000 360 MATRIX SIZE 728 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967355 -3.5948798 -3.5939604 -3.5921229 -3.5867342 -3.5861340 -3.4737473 -3.4736016 -2.2206573 -2.2205721 -2.2200666 -2.2200333 -2.2199843 -2.2199715 -2.2199250 -2.2198975 -2.2189548 -2.2189072 -1.4123319 -1.4117517 -1.4113098 -1.4103334 -1.4093954 -1.4087088 -0.4782317 -0.4322175 0.0164201 0.0220411 0.0940291 0.1010486 0.1095173 0.1522876 0.1707625 0.2248773 0.2473021 0.2550294 0.2564556 0.2612536 0.3750368 0.3841346 0.3849986 0.4618159 0.5603984 0.6627624 0.7524983 0.7794181 0.8325898 0.8469191 0.8845207 0.9248968 0.9889415 1.0469549 1.0993161 1.1212390 1.1771765 1.1804522 1.1998148 1.2214650 1.3724879 1.4137468 1.4411173 1.4600721 1.5705528 1.5718590 1.6240705 1.6639130 1.6819958 1.7038516 1.7418892 1.7757286 1.7903809 1.8501753 1.9227927 1.9526602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1189.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 552.212 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 0.11538 0.34615 0.00000 361 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965550 -3.5945610 -3.5942849 -3.5923056 -3.5866770 -3.5861861 -3.4737331 -3.4736110 -2.2206231 -2.2205430 -2.2200569 -2.2200237 -2.2199971 -2.2199898 -2.2199092 -2.2198685 -2.2189108 -2.2189077 -1.4124035 -1.4119251 -1.4111995 -1.4104030 -1.4093409 -1.4087226 -0.4740594 -0.4282227 0.0184648 0.0328814 0.0668471 0.1071294 0.1138409 0.1462284 0.1776978 0.2188507 0.2451595 0.2482672 0.2508363 0.2571949 0.3505180 0.3739622 0.3948900 0.4451771 0.6398108 0.6667013 0.7423985 0.7878485 0.7967522 0.8546302 0.8872312 0.9254434 0.9682065 1.0611339 1.0699736 1.0837146 1.1912976 1.1914797 1.2210814 1.3006020 1.3198144 1.4211745 1.4277853 1.5116106 1.5615493 1.5952572 1.5958309 1.6604288 1.6949717 1.7118566 1.7960578 1.8000603 1.8120013 1.8874233 1.9036155 1.9426843 1.9743146 1.9946380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1411.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 515.174 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.023 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.11538 0.34615 0.07143 362 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5965551 -3.5945610 -3.5942850 -3.5923056 -3.5866769 -3.5861856 -3.4737330 -3.4736110 -2.2206276 -2.2205434 -2.2200544 -2.2200283 -2.2200065 -2.2199779 -2.2199003 -2.2198641 -2.2189120 -2.2188900 -1.4124044 -1.4119258 -1.4111998 -1.4104032 -1.4093387 -1.4087231 -0.4738895 -0.4283892 0.0178254 0.0314435 0.0689032 0.1070831 0.1138615 0.1463372 0.1776847 0.2188464 0.2448162 0.2486134 0.2508430 0.2572265 0.3498858 0.3755530 0.3965448 0.4447593 0.6259935 0.6785491 0.7423570 0.7762605 0.8049131 0.8591078 0.8791321 0.9342715 0.9684967 1.0576304 1.0620152 1.1010603 1.1817747 1.1958113 1.2268283 1.2685059 1.3510338 1.4088033 1.4377368 1.4980174 1.5552400 1.5858439 1.6285131 1.6700515 1.6946581 1.7103801 1.7550292 1.8009199 1.8462803 1.8643777 1.8956087 1.9463790 1.9914243 1.9950027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1602.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 506.669 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.11538 0.34615 0.14286 363 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5965553 -3.5945609 -3.5942852 -3.5923059 -3.5866769 -3.5861852 -3.4737328 -3.4736112 -2.2206316 -2.2205534 -2.2200596 -2.2200305 -2.2200095 -2.2199772 -2.2199037 -2.2198614 -2.2189112 -2.2188867 -1.4124063 -1.4119272 -1.4112007 -1.4104036 -1.4093336 -1.4087243 -0.4734063 -0.4288638 0.0160974 0.0280591 0.0739998 0.1069433 0.1138838 0.1466335 0.1776459 0.2188521 0.2441576 0.2492266 0.2508682 0.2572806 0.3494548 0.3785968 0.4012225 0.4438372 0.6045525 0.6905382 0.7428181 0.7668502 0.8084038 0.8674694 0.8691694 0.9414278 0.9794196 1.0481623 1.0617152 1.1260289 1.1730188 1.1872462 1.2341128 1.2454422 1.3777011 1.3849852 1.4569062 1.4791035 1.5396608 1.6032436 1.6555175 1.6771929 1.6944215 1.7161592 1.7299615 1.7873339 1.8127820 1.8739810 1.9043988 1.9393971 1.9861947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1529.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 484.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.11538 0.34615 0.21429 364 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5965552 -3.5945601 -3.5942852 -3.5923058 -3.5866780 -3.5861847 -3.4737325 -3.4736115 -2.2206272 -2.2205534 -2.2200572 -2.2200248 -2.2200051 -2.2199646 -2.2199012 -2.2198604 -2.2189177 -2.2188994 -1.4124089 -1.4119291 -1.4112019 -1.4104039 -1.4093263 -1.4087262 -0.4726880 -0.4295696 0.0138077 0.0240927 0.0803897 0.1066891 0.1137963 0.1470550 0.1775914 0.2189053 0.2435525 0.2496510 0.2509017 0.2572866 0.3512374 0.3812282 0.4067764 0.4436591 0.5841463 0.6872204 0.7465396 0.7694585 0.8062410 0.8608805 0.8747154 0.9433632 1.0034555 1.0412237 1.0661432 1.1428301 1.1611769 1.1750537 1.2169827 1.2705733 1.3403465 1.3964997 1.4665685 1.4780510 1.5531032 1.6101270 1.6289439 1.6909607 1.7096466 1.7186219 1.7399723 1.7491077 1.8094492 1.8474899 1.9060664 1.9522402 1.9963360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1036.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 252.621 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.4 K= 0.11538 0.34615 0.28571 365 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5965554 -3.5945606 -3.5942853 -3.5923066 -3.5866776 -3.5861859 -3.4737322 -3.4736119 -2.2206327 -2.2205602 -2.2200632 -2.2200305 -2.2200111 -2.2199641 -2.2199111 -2.2198714 -2.2189060 -2.2189001 -1.4124120 -1.4119317 -1.4112035 -1.4104047 -1.4093182 -1.4087285 -0.4718609 -0.4303839 0.0116039 0.0202763 0.0868914 0.1062554 0.1134919 0.1475057 0.1775248 0.2190254 0.2431051 0.2497686 0.2509106 0.2572040 0.3560642 0.3832043 0.4089676 0.4462760 0.5671293 0.6727477 0.7511422 0.7795920 0.8035438 0.8598557 0.8717409 0.9493140 1.0282074 1.0379484 1.0762801 1.1321710 1.1499471 1.1713988 1.2253785 1.2818383 1.3156299 1.3817512 1.4761347 1.4930709 1.5769220 1.5916653 1.6265200 1.6781981 1.7077858 1.7090196 1.7365571 1.7713147 1.8076948 1.8304954 1.8937798 1.9679670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1777.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1036.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 253.910 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.4, HORB = 0.0, DIAG = 2.4 K= 0.11538 0.34615 0.35714 366 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5965557 -3.5945604 -3.5942856 -3.5923065 -3.5866774 -3.5861857 -3.4737319 -3.4736122 -2.2206295 -2.2205626 -2.2200668 -2.2200386 -2.2199859 -2.2199674 -2.2199062 -2.2198833 -2.2189194 -2.2188914 -1.4124147 -1.4119339 -1.4112046 -1.4104052 -1.4093104 -1.4087306 -0.4710854 -0.4311487 0.0099946 0.0170084 0.0928039 0.1054928 0.1129731 0.1478995 0.1774678 0.2191918 0.2428215 0.2496548 0.2508812 0.2570827 0.3637544 0.3845963 0.4056247 0.4514952 0.5552075 0.6565274 0.7550153 0.7842538 0.8071411 0.8534626 0.8771221 0.9517481 1.0324043 1.0531179 1.0898883 1.1165910 1.1479362 1.1679989 1.2310361 1.2588316 1.3256960 1.3789791 1.4673592 1.5095657 1.5658918 1.6036213 1.6386498 1.6627072 1.7005397 1.7096573 1.7307653 1.7607072 1.8003980 1.8487371 1.8999914 1.9760246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1561.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1561.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 520.563 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.853 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.11538 0.34615 0.42857 367 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5965560 -3.5945606 -3.5942852 -3.5923062 -3.5866776 -3.5861859 -3.4737317 -3.4736124 -2.2206302 -2.2205676 -2.2200601 -2.2200382 -2.2199785 -2.2199718 -2.2199018 -2.2198849 -2.2189302 -2.2188882 -1.4124163 -1.4119351 -1.4112054 -1.4104055 -1.4093052 -1.4087321 -0.4705300 -0.4316970 0.0091727 0.0146794 0.0976923 0.1041216 0.1124265 0.1481620 0.1774318 0.2193426 0.2426734 0.2494537 0.2508423 0.2569852 0.3732685 0.3850511 0.3986867 0.4560712 0.5490121 0.6440592 0.7580937 0.7826519 0.8153535 0.8424538 0.8931807 0.9444121 1.0334066 1.0607343 1.0998098 1.1206446 1.1524129 1.1698943 1.2002003 1.2502028 1.3388094 1.3995602 1.4476224 1.4971577 1.5770171 1.6136115 1.6341139 1.6617125 1.7104180 1.7161880 1.7231626 1.7444306 1.7755924 1.8765339 1.9037456 1.9735553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1088.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 316.364 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.860 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.11538 0.34615 0.50000 368 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965560 -3.5945606 -3.5942851 -3.5923056 -3.5866776 -3.5861847 -3.4737316 -3.4736124 -2.2206268 -2.2205632 -2.2200641 -2.2200339 -2.2199638 -2.2199574 -2.2198922 -2.2198792 -2.2189066 -2.2188867 -1.4124168 -1.4119353 -1.4112054 -1.4104057 -1.4093028 -1.4087326 -0.4703276 -0.4318962 0.0089708 0.0137960 0.1006891 0.1023859 0.1121887 0.1482555 0.1774182 0.2194049 0.2426371 0.2493561 0.2508345 0.2569546 0.3818438 0.3822295 0.3939013 0.4577587 0.5473297 0.6393079 0.7593867 0.7814446 0.8206104 0.8360239 0.9045911 0.9360282 1.0343381 1.0606669 1.1020103 1.1303837 1.1675803 1.1677770 1.1758396 1.2422967 1.3525728 1.4012706 1.4575263 1.4698988 1.6000140 1.6024941 1.6359387 1.6602047 1.7042256 1.7127535 1.7359153 1.7492578 1.7618219 1.8599820 1.9374612 1.9596477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1548.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 688.324 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.11538 0.38462 0.00000 369 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5963443 -3.5946122 -3.5942405 -3.5925195 -3.5866181 -3.5862433 -3.4737166 -3.4736234 -2.2206072 -2.2205494 -2.2200602 -2.2200394 -2.2200184 -2.2200184 -2.2199117 -2.2198867 -2.2189102 -2.2189082 -1.4124611 -1.4120920 -1.4110925 -1.4104840 -1.4092438 -1.4087668 -0.4656045 -0.4300258 0.0129500 0.0218971 0.0772101 0.1102627 0.1165243 0.1414625 0.1844482 0.2131766 0.2426300 0.2449259 0.2472099 0.2526234 0.3456990 0.3669867 0.3990751 0.4409673 0.6480145 0.6687061 0.7498469 0.7781030 0.7900845 0.8400543 0.8965316 0.9215561 0.9642334 1.0543764 1.0754571 1.1132354 1.1908659 1.2245778 1.2247130 1.3161034 1.3191332 1.4136589 1.4504035 1.4863753 1.5677734 1.5721123 1.6072932 1.6541655 1.7014097 1.7109870 1.7714850 1.7827495 1.8234907 1.9078664 1.9476570 1.9542303 1.9989486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1147.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 344.659 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.410 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.11538 0.38462 0.07143 370 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5963442 -3.5946121 -3.5942404 -3.5925193 -3.5866178 -3.5862426 -3.4737166 -3.4736235 -2.2206053 -2.2205482 -2.2200575 -2.2200377 -2.2200196 -2.2200002 -2.2199017 -2.2198697 -2.2189094 -2.2188856 -1.4124616 -1.4120924 -1.4110926 -1.4104842 -1.4092419 -1.4087670 -0.4654612 -0.4301413 0.0122962 0.0208534 0.0787306 0.1102098 0.1166219 0.1415982 0.1844357 0.2132249 0.2422330 0.2450500 0.2472321 0.2526241 0.3457591 0.3693200 0.3998876 0.4407053 0.6329188 0.6785178 0.7489688 0.7715014 0.7974309 0.8444305 0.8845579 0.9315635 0.9655289 1.0603715 1.0728902 1.1174945 1.1881659 1.2113980 1.2404132 1.2802219 1.3512551 1.4119845 1.4371329 1.4936805 1.5590494 1.5946153 1.5990340 1.6590998 1.7040664 1.7123169 1.7382764 1.8087024 1.8373126 1.8754994 1.9411670 1.9639527 1.9959201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2436.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1589.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 497.314 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.273 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.11538 0.38462 0.14286 371 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5963440 -3.5946120 -3.5942402 -3.5925193 -3.5866176 -3.5862423 -3.4737164 -3.4736236 -2.2206110 -2.2205530 -2.2200548 -2.2200335 -2.2200097 -2.2199850 -2.2199058 -2.2198618 -2.2189087 -2.2188884 -1.4124634 -1.4120938 -1.4110936 -1.4104846 -1.4092373 -1.4087671 -0.4650541 -0.4304708 0.0105042 0.0181830 0.0827394 0.1100600 0.1168389 0.1419765 0.1843980 0.2133624 0.2413786 0.2452169 0.2471855 0.2526000 0.3469884 0.3747167 0.4024110 0.4400835 0.6099904 0.6815684 0.7495342 0.7705501 0.8020074 0.8544653 0.8699521 0.9339595 0.9829877 1.0647801 1.0742915 1.1299570 1.1807916 1.1964416 1.2451783 1.2622096 1.3704137 1.3842662 1.4543531 1.4840568 1.5646968 1.5892037 1.6296777 1.6587478 1.6866482 1.7088093 1.7528490 1.7939477 1.8320479 1.8862875 1.9211722 1.9526726 1.9959036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 2.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1462.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 502.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 472.883 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.0, HORB = 0.0, DIAG = 1.3 K= 0.11538 0.38462 0.21429 372 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5963445 -3.5946115 -3.5942400 -3.5925189 -3.5866179 -3.5862420 -3.4737162 -3.4736238 -2.2205978 -2.2205554 -2.2200530 -2.2200314 -2.2200161 -2.2199781 -2.2199012 -2.2198733 -2.2189018 -2.2188924 -1.4124663 -1.4120961 -1.4110947 -1.4104850 -1.4092309 -1.4087678 -0.4644502 -0.4309633 0.0080484 0.0147737 0.0880831 0.1098307 0.1170071 0.1425252 0.1843453 0.2135931 0.2404732 0.2452881 0.2468828 0.2525372 0.3507292 0.3804063 0.4064283 0.4397579 0.5875058 0.6697779 0.7540283 0.7790217 0.8008179 0.8582458 0.8641055 0.9363461 1.0115071 1.0586025 1.0840974 1.1474089 1.1671989 1.1776495 1.2279045 1.2819099 1.3357878 1.3961480 1.4581195 1.4859627 1.5778097 1.5863559 1.6251565 1.6757687 1.6896198 1.7105303 1.7561033 1.7689864 1.8199183 1.8992642 1.9062565 1.9515996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1535.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 450.889 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.532 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.11538 0.38462 0.28571 373 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5963446 -3.5946120 -3.5942396 -3.5925194 -3.5866183 -3.5862427 -3.4737159 -3.4736241 -2.2206069 -2.2205605 -2.2200569 -2.2200374 -2.2200052 -2.2199716 -2.2198964 -2.2198804 -2.2189091 -2.2188975 -1.4124694 -1.4120988 -1.4110959 -1.4104858 -1.4092238 -1.4087687 -0.4637560 -0.4315346 0.0055657 0.0113356 0.0937100 0.1095030 0.1169506 0.1431319 0.1842835 0.2138876 0.2397034 0.2452192 0.2463496 0.2524542 0.3572778 0.3846836 0.4099252 0.4412460 0.5676913 0.6517067 0.7583299 0.7893668 0.7980437 0.8512336 0.8695987 0.9479785 1.0369189 1.0578512 1.0914184 1.1411143 1.1588945 1.1690039 1.2317209 1.2717265 1.3294172 1.3849676 1.4701724 1.4862398 1.5734116 1.6017993 1.6181535 1.6758215 1.6980447 1.7214187 1.7456314 1.7638907 1.8175624 1.8669247 1.9083195 1.9912458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1474.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 463.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 469.106 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.11538 0.38462 0.35714 374 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5963449 -3.5946121 -3.5942397 -3.5925192 -3.5866173 -3.5862427 -3.4737157 -3.4736243 -2.2206111 -2.2205643 -2.2200615 -2.2200453 -2.2199828 -2.2199692 -2.2198929 -2.2198820 -2.2189047 -2.2188794 -1.4124723 -1.4121010 -1.4110970 -1.4104865 -1.4092170 -1.4087690 -0.4631065 -0.4320734 0.0036062 0.0083559 0.0988776 0.1089875 0.1166016 0.1436796 0.1842306 0.2141960 0.2391583 0.2448941 0.2459058 0.2523968 0.3660011 0.3872355 0.4098037 0.4456192 0.5523903 0.6340112 0.7619873 0.7887832 0.8026611 0.8404487 0.8854033 0.9582693 1.0446010 1.0710500 1.0976914 1.1227812 1.1597991 1.1657900 1.2325671 1.2567968 1.3287721 1.3849208 1.4611631 1.4962106 1.5802116 1.5954227 1.6150308 1.6869416 1.7000086 1.7108921 1.7392550 1.7838528 1.8211451 1.8366125 1.9215257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1636.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 487.207 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.11538 0.38462 0.42857 375 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5963453 -3.5946122 -3.5942399 -3.5925198 -3.5866181 -3.5862431 -3.4737155 -3.4736245 -2.2206101 -2.2205855 -2.2200757 -2.2200468 -2.2199918 -2.2199767 -2.2199029 -2.2198859 -2.2189249 -2.2188998 -1.4124744 -1.4121028 -1.4110979 -1.4104871 -1.4092125 -1.4087698 -0.4626422 -0.4324615 0.0024632 0.0062581 0.1030930 0.1080434 0.1161122 0.1440521 0.1841940 0.2144342 0.2388319 0.2444125 0.2457425 0.2523645 0.3753035 0.3879254 0.4063761 0.4505620 0.5430549 0.6209143 0.7649325 0.7850781 0.8084983 0.8302819 0.9074158 0.9557290 1.0517571 1.0712439 1.1011604 1.1280315 1.1605341 1.1656164 1.2014663 1.2713994 1.3212520 1.3941959 1.4493615 1.5021009 1.5833184 1.5957750 1.6094744 1.6668161 1.7077943 1.7374092 1.7420196 1.7687289 1.8038752 1.8743971 1.9052404 1.9880401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1777.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1066.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 255.212 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.4 K= 0.11538 0.38462 0.50000 376 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5963453 -3.5946127 -3.5942394 -3.5925198 -3.5866183 -3.5862419 -3.4737155 -3.4736245 -2.2206091 -2.2205936 -2.2200708 -2.2200428 -2.2199813 -2.2199699 -2.2198865 -2.2198817 -2.2189106 -2.2189022 -1.4124751 -1.4121033 -1.4110980 -1.4104874 -1.4092104 -1.4087699 -0.4624732 -0.4326037 0.0021192 0.0054772 0.1057076 0.1066353 0.1158685 0.1441875 0.1841805 0.2145271 0.2387325 0.2441973 0.2457061 0.2523589 0.3809117 0.3868614 0.4040050 0.4526485 0.5400289 0.6159903 0.7661986 0.7834690 0.8117192 0.8252023 0.9227529 0.9466608 1.0608884 1.0631558 1.1030788 1.1332354 1.1624434 1.1768424 1.1775819 1.2702543 1.3299015 1.3836065 1.4710068 1.4810998 1.5919447 1.5932062 1.6176857 1.6440984 1.7162253 1.7392416 1.7547455 1.7672169 1.7925447 1.8787686 1.9175841 1.9627734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.0 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2416.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1510.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 680.689 Mflops Seclr4(Backtransform (CPU)) : 0.030 313.494 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.0 K= 0.11538 0.42308 0.00000 377 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5961046 -3.5949350 -3.5939218 -3.5927601 -3.5865560 -3.5863030 -3.4736999 -3.4736370 -2.2205645 -2.2205471 -2.2200606 -2.2200436 -2.2200222 -2.2200058 -2.2198973 -2.2198859 -2.2189083 -2.2189014 -1.4124862 -1.4122349 -1.4109838 -1.4105729 -1.4091476 -1.4088231 -0.4574100 -0.4330721 0.0082788 0.0133496 0.0880601 0.1117683 0.1195513 0.1365256 0.1908524 0.2083365 0.2410288 0.2411479 0.2450570 0.2477033 0.3435990 0.3587527 0.4061344 0.4355029 0.6562565 0.6710765 0.7550530 0.7693308 0.7861028 0.8255063 0.9081687 0.9187794 0.9597194 1.0267781 1.0881784 1.1393972 1.2047817 1.2390924 1.2606216 1.3108099 1.3341056 1.4188628 1.4543056 1.4590214 1.5122542 1.5564462 1.6440821 1.6584189 1.6827650 1.7256421 1.7515577 1.7967336 1.8645002 1.8999932 1.9591269 1.9595799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.2 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1299.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 321.408 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.9, HORB = 0.0, DIAG = 1.9 K= 0.11538 0.42308 0.07143 378 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5961048 -3.5949352 -3.5939220 -3.5927601 -3.5865560 -3.5863029 -3.4736999 -3.4736370 -2.2205669 -2.2205457 -2.2200616 -2.2200430 -2.2200216 -2.2200127 -2.2198969 -2.2198821 -2.2189062 -2.2188904 -1.4124869 -1.4122358 -1.4109840 -1.4105730 -1.4091462 -1.4088231 -0.4572986 -0.4331366 0.0076113 0.0124888 0.0892064 0.1117814 0.1197074 0.1366910 0.1908417 0.2084074 0.2404477 0.2413907 0.2449279 0.2476936 0.3442815 0.3611171 0.4066536 0.4354236 0.6414463 0.6759110 0.7534478 0.7711244 0.7909982 0.8294572 0.8922232 0.9255969 0.9666000 1.0369249 1.0854791 1.1388311 1.2038436 1.2343520 1.2635609 1.2959632 1.3454952 1.4098881 1.4354967 1.4882728 1.5106901 1.5671663 1.6327578 1.6459106 1.6927820 1.7174991 1.7632319 1.8170523 1.8563252 1.8866213 1.9398064 1.9656998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1661.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 541.520 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.273 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.11538 0.42308 0.14286 379 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5961049 -3.5949354 -3.5939220 -3.5927602 -3.5865558 -3.5863025 -3.4736998 -3.4736371 -2.2205715 -2.2205499 -2.2200660 -2.2200486 -2.2200201 -2.2200059 -2.2199024 -2.2198689 -2.2189079 -2.2188832 -1.4124888 -1.4122375 -1.4109848 -1.4105735 -1.4091424 -1.4088225 -0.4569820 -0.4333205 0.0057754 0.0102069 0.0922892 0.1118085 0.1201058 0.1371645 0.1908129 0.2086130 0.2394973 0.2414835 0.2444742 0.2476730 0.3469599 0.3671064 0.4082376 0.4352581 0.6182855 0.6692759 0.7565465 0.7770671 0.7963628 0.8392110 0.8758117 0.9209426 0.9911724 1.0579948 1.0796133 1.1375641 1.2018175 1.2174441 1.2581035 1.2926374 1.3600931 1.3720260 1.4587661 1.4813793 1.5236399 1.5836321 1.6234351 1.6433728 1.6683043 1.7428975 1.7795732 1.8157854 1.8551344 1.8724395 1.9394951 1.9505292 1.9916885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1747.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 504.552 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.11538 0.42308 0.21429 380 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5961046 -3.5949356 -3.5939219 -3.5927603 -3.5865563 -3.5863030 -3.4736996 -3.4736373 -2.2205809 -2.2205599 -2.2200648 -2.2200519 -2.2200104 -2.2199866 -2.2198980 -2.2198758 -2.2189110 -2.2188969 -1.4124915 -1.4122400 -1.4109859 -1.4105743 -1.4091371 -1.4088220 -0.4565139 -0.4335971 0.0032299 0.0071632 0.0964801 0.1118139 0.1205769 0.1378665 0.1907743 0.2089304 0.2384169 0.2414685 0.2436510 0.2476593 0.3522835 0.3746110 0.4108455 0.4353300 0.5946984 0.6518350 0.7617793 0.7869971 0.7976214 0.8442836 0.8692709 0.9223097 1.0215591 1.0681670 1.0834299 1.1389761 1.1861688 1.2005758 1.2475965 1.3025683 1.3358035 1.3858701 1.4528769 1.4837412 1.5278743 1.5768800 1.6303984 1.6641809 1.6729661 1.7419691 1.7791168 1.7992903 1.8354627 1.9107536 1.9336384 1.9554971 1.9672329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1595.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 515.174 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.11538 0.42308 0.28571 381 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5961052 -3.5949355 -3.5939215 -3.5927604 -3.5865559 -3.5863026 -3.4736994 -3.4736375 -2.2205925 -2.2205624 -2.2200696 -2.2200469 -2.2200052 -2.2199821 -2.2198900 -2.2198730 -2.2189007 -2.2188943 -1.4124949 -1.4122426 -1.4109870 -1.4105751 -1.4091309 -1.4088211 -0.4559772 -0.4339210 0.0005905 0.0040030 0.1009073 0.1117596 0.1209278 0.1386726 0.1907336 0.2093154 0.2374205 0.2413216 0.2426776 0.2476634 0.3600296 0.3815485 0.4138043 0.4365049 0.5730583 0.6314328 0.7657272 0.7922536 0.7985503 0.8383919 0.8775262 0.9368664 1.0443273 1.0701128 1.0929492 1.1476676 1.1547154 1.1938313 1.2461480 1.2809848 1.3487037 1.3863598 1.4498675 1.4801612 1.5224124 1.5673655 1.6538732 1.6608373 1.7210491 1.7275140 1.7520794 1.7906821 1.8395958 1.9055951 1.9409226 1.9705199 1.9814495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2467.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1028.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 302.778 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.860 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.11538 0.42308 0.35714 382 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5961058 -3.5949357 -3.5939214 -3.5927607 -3.5865554 -3.5863030 -3.4736993 -3.4736376 -2.2205922 -2.2205743 -2.2200685 -2.2200496 -2.2200072 -2.2199794 -2.2198918 -2.2198820 -2.2189042 -2.2188874 -1.4124979 -1.4122451 -1.4109880 -1.4105757 -1.4091255 -1.4088204 -0.4554771 -0.4342295 -0.0015770 0.0012426 0.1048715 0.1115867 0.1210491 0.1394130 0.1906970 0.2096945 0.2366399 0.2408273 0.2420450 0.2476738 0.3691412 0.3864130 0.4152965 0.4399003 0.5553580 0.6126777 0.7689308 0.7893768 0.8018452 0.8284741 0.8976686 0.9545292 1.0476411 1.0794958 1.0966859 1.1364731 1.1532186 1.1878107 1.2451721 1.2684851 1.3460635 1.3871588 1.4518048 1.4771860 1.5288071 1.5566858 1.6308127 1.6925646 1.7068730 1.7409346 1.7747538 1.7947949 1.8331579 1.8796352 1.9485701 1.9858872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1548.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 476.532 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.189 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.11538 0.42308 0.42857 383 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5961057 -3.5949361 -3.5939213 -3.5927609 -3.5865557 -3.5863025 -3.4736992 -3.4736377 -2.2205992 -2.2205866 -2.2200724 -2.2200510 -2.2199862 -2.2199809 -2.2198913 -2.2198811 -2.2189072 -2.2188943 -1.4125000 -1.4122470 -1.4109887 -1.4105761 -1.4091213 -1.4088199 -0.4551204 -0.4344536 -0.0029170 -0.0006854 0.1078843 0.1111808 0.1209864 0.1399353 0.1906745 0.2099786 0.2361554 0.2401819 0.2418537 0.2476862 0.3776188 0.3886472 0.4145772 0.4443934 0.5436430 0.5991000 0.7714767 0.7859134 0.8044924 0.8197689 0.9223494 0.9616433 1.0511912 1.0747219 1.0941834 1.1291229 1.1620457 1.1922344 1.2251928 1.2880208 1.3234588 1.3821328 1.4570435 1.4944434 1.5344029 1.5462816 1.6082298 1.6617433 1.7338338 1.7699054 1.7879709 1.8038158 1.8380433 1.8687623 1.9289815 1.9704101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.560 147.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 237.831 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 4.8 K= 0.11538 0.42308 0.50000 384 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5961059 -3.5949363 -3.5939212 -3.5927611 -3.5865566 -3.5863021 -3.4736992 -3.4736378 -2.2205986 -2.2205978 -2.2200770 -2.2200566 -2.2199873 -2.2199770 -2.2198975 -2.2198873 -2.2189072 -2.2189060 -1.4125008 -1.4122477 -1.4109891 -1.4105766 -1.4091199 -1.4088199 -0.4549908 -0.4345361 -0.0033479 -0.0013952 0.1093583 0.1106451 0.1209262 0.1401191 0.1906659 0.2100811 0.2359869 0.2399140 0.2418156 0.2476893 0.3817209 0.3887990 0.4137466 0.4464975 0.5395419 0.5940387 0.7725894 0.7844084 0.8061730 0.8157218 0.9390571 0.9561857 1.0592342 1.0656166 1.0948775 1.1191533 1.1777602 1.1961411 1.2098630 1.3027729 1.3136415 1.3679771 1.4783904 1.4921292 1.5336789 1.5397345 1.6160650 1.6315615 1.7561816 1.7842511 1.7865695 1.7983433 1.8382674 1.8889764 1.9140537 1.9424924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1733.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1399.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 311.106 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.11538 0.46154 0.00000 385 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5958403 -3.5952506 -3.5936106 -3.5930253 -3.5864925 -3.5863655 -3.4736833 -3.4736516 -2.2205682 -2.2205491 -2.2200687 -2.2200565 -2.2200256 -2.2200118 -2.2198974 -2.2198874 -2.2189100 -2.2189093 -1.4124767 -1.4123493 -1.4108759 -1.4106688 -1.4090555 -1.4088912 -0.4497950 -0.4374301 0.0054656 0.0077264 0.0980492 0.1105350 0.1229768 0.1315587 0.1963738 0.2043753 0.2389213 0.2405371 0.2432106 0.2433324 0.3440154 0.3517820 0.4138945 0.4289676 0.6637840 0.6717874 0.7565974 0.7623193 0.7897078 0.8116486 0.9161092 0.9177589 0.9636292 1.0010952 1.1018073 1.1317897 1.2468818 1.2602968 1.2825671 1.3007662 1.3532656 1.4159168 1.4464945 1.4493880 1.4673255 1.5206408 1.6593536 1.6672519 1.7140786 1.7166593 1.7385520 1.8360946 1.8547608 1.8986936 1.9574766 1.9610721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 866.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 214.746 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.1, HORB = 0.0, DIAG = 2.8 K= 0.11538 0.46154 0.07143 386 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5958402 -3.5952511 -3.5936105 -3.5930252 -3.5864925 -3.5863652 -3.4736833 -3.4736517 -2.2205676 -2.2205486 -2.2200699 -2.2200625 -2.2200224 -2.2200160 -2.2198901 -2.2198784 -2.2188966 -2.2188941 -1.4124774 -1.4123500 -1.4108761 -1.4106689 -1.4090543 -1.4088905 -0.4497204 -0.4374445 0.0047797 0.0069599 0.0988676 0.1107431 0.1231486 0.1317438 0.1963751 0.2044360 0.2387969 0.2403196 0.2428548 0.2434347 0.3452569 0.3538972 0.4142614 0.4290562 0.6511084 0.6697998 0.7575427 0.7691733 0.7923881 0.8150120 0.9002895 0.9172671 0.9760957 1.0133489 1.0990182 1.1294571 1.2456472 1.2565913 1.2784184 1.3061752 1.3492011 1.3978879 1.4348280 1.4656154 1.4836662 1.5338698 1.6318279 1.6525059 1.7115539 1.7400862 1.7629872 1.8425960 1.8480404 1.8889915 1.9328737 1.9646070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.6 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 941.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 216.556 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.1, HORB = 0.0, DIAG = 2.8 K= 0.11538 0.46154 0.14286 387 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5958402 -3.5952513 -3.5936107 -3.5930251 -3.5864926 -3.5863646 -3.4736833 -3.4736517 -2.2205626 -2.2205436 -2.2200749 -2.2200605 -2.2200295 -2.2200110 -2.2198975 -2.2198772 -2.2189046 -2.2188821 -1.4124792 -1.4123520 -1.4108767 -1.4106695 -1.4090512 -1.4088895 -0.4495096 -0.4374867 0.0028955 0.0048907 0.1010672 0.1112722 0.1236322 0.1322837 0.1963838 0.2046147 0.2383223 0.2398598 0.2421110 0.2434707 0.3491759 0.3595804 0.4153679 0.4293531 0.6290608 0.6554868 0.7640978 0.7779914 0.7988181 0.8241832 0.8841800 0.9072327 1.0037093 1.0386924 1.0925520 1.1240836 1.2321975 1.2451735 1.2729209 1.3197945 1.3531071 1.3630359 1.4416394 1.4613643 1.5089043 1.5604483 1.6064880 1.6252683 1.7166559 1.7753662 1.7931625 1.8204185 1.8598083 1.8693949 1.9162489 1.9625363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1189.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 361.374 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.3, HORB = 0.0, DIAG = 1.8 K= 0.11538 0.46154 0.21429 388 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5958403 -3.5952514 -3.5936100 -3.5930252 -3.5864932 -3.5863654 -3.4736832 -3.4736518 -2.2205705 -2.2205476 -2.2200698 -2.2200602 -2.2200222 -2.2200121 -2.2198967 -2.2198844 -2.2189079 -2.2188947 -1.4124821 -1.4123548 -1.4108776 -1.4106702 -1.4090471 -1.4088877 -0.4491992 -0.4375529 0.0002766 0.0020642 0.1040239 0.1119086 0.1243344 0.1331179 0.1964005 0.2048894 0.2374370 0.2393816 0.2411669 0.2434754 0.3557404 0.3674427 0.4171987 0.4299989 0.6053366 0.6345788 0.7695612 0.7840002 0.8055860 0.8304809 0.8787828 0.9065143 1.0337783 1.0628110 1.0879617 1.1210754 1.2018664 1.2258749 1.2734306 1.3294884 1.3456627 1.3691828 1.4384478 1.4594449 1.5054732 1.5494947 1.6189656 1.6474367 1.7215286 1.7745066 1.7838846 1.8255407 1.8410416 1.9002453 1.9213141 1.9623334 1.9931349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 853.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 197.345 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.410 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 3.0 K= 0.11538 0.46154 0.28571 389 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5958406 -3.5952514 -3.5936101 -3.5930253 -3.5864927 -3.5863650 -3.4736831 -3.4736519 -2.2205753 -2.2205600 -2.2200686 -2.2200606 -2.2200122 -2.2200021 -2.2198889 -2.2198826 -2.2188952 -2.2188945 -1.4124854 -1.4123575 -1.4108786 -1.4106710 -1.4090422 -1.4088854 -0.4488459 -0.4376348 -0.0024726 -0.0009114 0.1070483 0.1124609 0.1251075 0.1341127 0.1964267 0.2052128 0.2364035 0.2386862 0.2404471 0.2434837 0.3642343 0.3758090 0.4195252 0.4313886 0.5828164 0.6127296 0.7729889 0.7862600 0.8072887 0.8266291 0.8898908 0.9214359 1.0528191 1.0730584 1.0948487 1.1293188 1.1697357 1.2013229 1.2763500 1.3102677 1.3693128 1.3798660 1.4307921 1.4660172 1.4813392 1.5229286 1.6608444 1.6900205 1.7076382 1.7421499 1.7717758 1.8302303 1.8629214 1.9177852 1.9308236 1.9745624 1.9827583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1535.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 819.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 178.069 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 3.3 K= 0.11538 0.46154 0.35714 390 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5958405 -3.5952520 -3.5936100 -3.5930250 -3.5864923 -3.5863648 -3.4736830 -3.4736520 -2.2205831 -2.2205735 -2.2200702 -2.2200545 -2.2199936 -2.2199879 -2.2198952 -2.2198716 -2.2188999 -2.2188961 -1.4124880 -1.4123601 -1.4108797 -1.4106717 -1.4090377 -1.4088833 -0.4485183 -0.4377170 -0.0047910 -0.0035042 0.1095965 0.1128142 0.1257994 0.1350574 0.1964539 0.2055254 0.2355077 0.2377695 0.2401292 0.2434914 0.3732415 0.3828323 0.4215874 0.4341307 0.5637475 0.5933265 0.7754630 0.7860959 0.8051434 0.8184907 0.9124061 0.9432435 1.0535693 1.0736064 1.1031613 1.1330755 1.1570573 1.1902502 1.2756745 1.2960082 1.3669033 1.3887204 1.4373860 1.4609896 1.4850929 1.5031145 1.6534511 1.6899395 1.7151151 1.7591995 1.7908163 1.8350555 1.8720574 1.9097342 1.9359490 1.9787167 1.9850242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1137.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 337.032 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.622 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.11538 0.46154 0.42857 391 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5958410 -3.5952515 -3.5936094 -3.5930252 -3.5864920 -3.5863640 -3.4736829 -3.4736520 -2.2205756 -2.2205572 -2.2200641 -2.2200513 -2.2199903 -2.2199698 -2.2198839 -2.2198769 -2.2188839 -2.2188777 -1.4124901 -1.4123618 -1.4108801 -1.4106721 -1.4090342 -1.4088816 -0.4482864 -0.4377794 -0.0062868 -0.0052865 0.1113603 0.1129024 0.1262832 0.1357340 0.1964769 0.2057560 0.2349149 0.2370432 0.2400126 0.2434950 0.3806440 0.3870794 0.4226606 0.4376710 0.5505987 0.5794822 0.7772763 0.7848029 0.8037012 0.8115481 0.9373281 0.9598864 1.0524889 1.0683309 1.0931766 1.1152469 1.1770653 1.2030068 1.2622509 1.2922079 1.3534605 1.3789744 1.4463795 1.4778522 1.4879774 1.5050247 1.6178459 1.6471040 1.7633783 1.8114908 1.8158762 1.8383412 1.8588264 1.8969598 1.9378046 1.9495079 1.9764028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 982.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 314.977 Mflops Seclr4(Backtransform (CPU)) : 0.040 243.000 Mflops TIME HAMILT (CPU) = 1.8, HNS = 2.3, HORB = 0.0, DIAG = 2.0 K= 0.11538 0.46154 0.50000 392 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5958411 -3.5952517 -3.5936098 -3.5930254 -3.5864931 -3.5863649 -3.4736829 -3.4736520 -2.2205782 -2.2205596 -2.2200709 -2.2200592 -2.2199932 -2.2199875 -2.2198977 -2.2198956 -2.2189009 -2.2188878 -1.4124910 -1.4123625 -1.4108805 -1.4106724 -1.4090334 -1.4088815 -0.4482026 -0.4378030 -0.0067903 -0.0059310 0.1121167 0.1127737 0.1264540 0.1359776 0.1964834 0.2058379 0.2347009 0.2367687 0.2399763 0.2434919 0.3837233 0.3882952 0.4229235 0.4394006 0.5458349 0.5743535 0.7780578 0.7840085 0.8037152 0.8085397 0.9525749 0.9620224 1.0577844 1.0595166 1.0891061 1.1034526 1.1946608 1.2086493 1.2520993 1.2904743 1.3548282 1.3636432 1.4526601 1.4811864 1.5011504 1.5050373 1.6109487 1.6189276 1.7961693 1.8237143 1.8263782 1.8497990 1.8501852 1.8936767 1.9154443 1.9378235 1.9736937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1542.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1028.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 357.629 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.906 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 0.11538 0.50000 0.00000 393 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5955544 -3.5955544 -3.5933106 -3.5933106 -3.5864291 -3.5864291 -3.4736672 -3.4736672 -2.2205607 -2.2205607 -2.2200750 -2.2200750 -2.2200356 -2.2200356 -2.2198966 -2.2198966 -2.2189105 -2.2189105 -1.4124309 -1.4124309 -1.4107704 -1.4107704 -1.4089693 -1.4089693 -0.4430551 -0.4430551 0.0051499 0.0051499 0.1058956 0.1058956 0.1269468 0.1269468 0.2007159 0.2007159 0.2393185 0.2393185 0.2420263 0.2420263 0.3467884 0.3467884 0.4216445 0.4216445 0.6693552 0.6693552 0.7580326 0.7580326 0.7992479 0.7992479 0.9178666 0.9178666 0.9788959 0.9788959 1.1167588 1.1167588 1.2713462 1.2713462 1.2925127 1.2925127 1.3782293 1.3782293 1.4491300 1.4491300 1.4790154 1.4790154 1.6675791 1.6675791 1.7151804 1.7151804 1.7849139 1.7849139 1.8875180 1.8875180 1.9612946 1.9612946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1503.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1061.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 356.488 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.615 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.11538 0.50000 0.07143 394 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5955540 -3.5955540 -3.5933100 -3.5933100 -3.5864285 -3.5864285 -3.4736671 -3.4736671 -2.2205572 -2.2205572 -2.2200628 -2.2200628 -2.2200171 -2.2200171 -2.2198794 -2.2198794 -2.2188956 -2.2188956 -1.4124314 -1.4124314 -1.4107704 -1.4107704 -1.4089682 -1.4089682 -0.4430226 -0.4430226 0.0044351 0.0044351 0.1063930 0.1063930 0.1271306 0.1271306 0.2007511 0.2007511 0.2391942 0.2391942 0.2418394 0.2418394 0.3485154 0.3485154 0.4218838 0.4218838 0.6610094 0.6610094 0.7632196 0.7632196 0.8020249 0.8020249 0.9085671 0.9085671 0.9924504 0.9924504 1.1140369 1.1140369 1.2654703 1.2654703 1.2975272 1.2975272 1.3693026 1.3693026 1.4420076 1.4420076 1.5006035 1.5006035 1.6403701 1.6403701 1.7405103 1.7405103 1.7909227 1.7909227 1.8775012 1.8775012 1.9539020 1.9539020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1103.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 230.012 Mflops Seclr4(Backtransform (CPU)) : 0.050 188.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 2.6 K= 0.11538 0.50000 0.14286 395 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5955541 -3.5955541 -3.5933100 -3.5933100 -3.5864280 -3.5864280 -3.4736671 -3.4736671 -2.2205572 -2.2205572 -2.2200684 -2.2200684 -2.2200172 -2.2200172 -2.2198837 -2.2198837 -2.2188852 -2.2188852 -1.4124334 -1.4124334 -1.4107711 -1.4107711 -1.4089660 -1.4089660 -0.4429319 -0.4429319 0.0024825 0.0024825 0.1077048 0.1077048 0.1276622 0.1276622 0.2008407 0.2008407 0.2387518 0.2387518 0.2414169 0.2414169 0.3534550 0.3534550 0.4225973 0.4225973 0.6417239 0.6417239 0.7717609 0.7717609 0.8101385 0.8101385 0.8947367 0.8947367 1.0198929 1.0198929 1.1077132 1.1077132 1.2467625 1.2467625 1.3095531 1.3095531 1.3569875 1.3569875 1.4358115 1.4358115 1.5298510 1.5298510 1.6113391 1.6113391 1.7664388 1.7664388 1.8082863 1.8082863 1.8529181 1.8529181 1.9491012 1.9491012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 957.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 368.640 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.11538 0.50000 0.21429 396 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5955547 -3.5955547 -3.5933102 -3.5933102 -3.5864292 -3.5864292 -3.4736672 -3.4736672 -2.2205718 -2.2205718 -2.2200710 -2.2200710 -2.2200214 -2.2200214 -2.2198901 -2.2198901 -2.2189061 -2.2189061 -1.4124363 -1.4124363 -1.4107720 -1.4107720 -1.4089634 -1.4089634 -0.4428011 -0.4428011 -0.0002182 -0.0002182 0.1093941 0.1093941 0.1284978 0.1284978 0.2009747 0.2009747 0.2379272 0.2379272 0.2410323 0.2410323 0.3608988 0.3608988 0.4238273 0.4238273 0.6188458 0.6188458 0.7771188 0.7771188 0.8175329 0.8175329 0.8915082 0.8915082 1.0479977 1.0479977 1.1031733 1.1031733 1.2175813 1.2175813 1.3180683 1.3180683 1.3585006 1.3585006 1.4328876 1.4328876 1.5202036 1.5202036 1.6296009 1.6296009 1.7641345 1.7641345 1.8099727 1.8099727 1.8588932 1.8588932 1.9549273 1.9549273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1542.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1028.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 368.305 Mflops Seclr4(Backtransform (CPU)) : 0.050 190.744 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 1.8 K= 0.11538 0.50000 0.28571 397 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5955550 -3.5955550 -3.5933097 -3.5933097 -3.5864289 -3.5864289 -3.4736672 -3.4736672 -2.2205624 -2.2205624 -2.2200657 -2.2200657 -2.2200156 -2.2200156 -2.2198913 -2.2198913 -2.2188934 -2.2188934 -1.4124394 -1.4124394 -1.4107727 -1.4107727 -1.4089598 -1.4089598 -0.4426549 -0.4426549 -0.0030691 -0.0030691 0.1110174 0.1110174 0.1295214 0.1295214 0.2011383 0.2011383 0.2368825 0.2368825 0.2408154 0.2408154 0.3696618 0.3696618 0.4256406 0.4256406 0.5962873 0.5962873 0.7798666 0.7798666 0.8163871 0.8163871 0.9050652 0.9050652 1.0631398 1.0631398 1.1104802 1.1104802 1.1867839 1.1867839 1.3157659 1.3157659 1.3714194 1.3714194 1.4362572 1.4362572 1.4895609 1.4895609 1.6774610 1.6774610 1.7248005 1.7248005 1.8220497 1.8220497 1.8805045 1.8805045 1.9594325 1.9594325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 797.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 224.503 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 2.7 K= 0.11538 0.50000 0.35714 398 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5955547 -3.5955547 -3.5933097 -3.5933097 -3.5864286 -3.5864286 -3.4736671 -3.4736671 -2.2205681 -2.2205681 -2.2200634 -2.2200634 -2.2199906 -2.2199906 -2.2198835 -2.2198835 -2.2188974 -2.2188974 -1.4124420 -1.4124420 -1.4107735 -1.4107735 -1.4089562 -1.4089562 -0.4425229 -0.4425229 -0.0055216 -0.0055216 0.1122740 0.1122740 0.1305189 0.1305189 0.2013018 0.2013018 0.2359041 0.2359041 0.2407036 0.2407036 0.3780326 0.3780326 0.4280100 0.4280100 0.5767249 0.5767249 0.7812602 0.7812602 0.8107422 0.8107422 0.9282299 0.9282299 1.0627874 1.0627874 1.1170926 1.1170926 1.1745591 1.1745591 1.3054255 1.3054255 1.3791314 1.3791314 1.4448890 1.4448890 1.4716286 1.4716286 1.6731418 1.6731418 1.7362361 1.7362361 1.8415773 1.8415773 1.8928018 1.8928018 1.9431349 1.9431349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1336.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1031.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 361.849 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.615 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.11538 0.50000 0.42857 399 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5955547 -3.5955547 -3.5933091 -3.5933091 -3.5864275 -3.5864275 -3.4736671 -3.4736671 -2.2205654 -2.2205654 -2.2200533 -2.2200533 -2.2199755 -2.2199755 -2.2198750 -2.2198750 -2.2188806 -2.2188806 -1.4124438 -1.4124438 -1.4107739 -1.4107739 -1.4089536 -1.4089536 -0.4424315 -0.4424315 -0.0071617 -0.0071617 0.1130421 0.1130421 0.1312490 0.1312490 0.2014183 0.2014183 0.2352291 0.2352291 0.2406547 0.2406547 0.3840583 0.3840583 0.4304057 0.4304057 0.5629532 0.5629532 0.7818492 0.7818492 0.8060918 0.8060918 0.9507743 0.9507743 1.0588898 1.0588898 1.1015773 1.1015773 1.1933058 1.1933058 1.2887973 1.2887973 1.3800990 1.3800990 1.4369009 1.4369009 1.4897641 1.4897641 1.6313591 1.6313591 1.7893745 1.7893745 1.8591038 1.8591038 1.8952414 1.8952414 1.9167213 1.9167213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1348.127 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1039.984 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 319.293 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.871 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.0 K= 0.11538 0.50000 0.50000 400 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5955544 -3.5955544 -3.5933097 -3.5933097 -3.5864282 -3.5864282 -3.4736671 -3.4736671 -2.2205659 -2.2205659 -2.2200560 -2.2200560 -2.2199633 -2.2199633 -2.2198884 -2.2198884 -2.2188809 -2.2188809 -1.4124444 -1.4124444 -1.4107742 -1.4107742 -1.4089528 -1.4089528 -0.4423991 -0.4423991 -0.0077367 -0.0077367 0.1132975 0.1132975 0.1315147 0.1315147 0.2014588 0.2014588 0.2349849 0.2349849 0.2406336 0.2406336 0.3862317 0.3862317 0.4315003 0.4315003 0.5578897 0.5578897 0.7819855 0.7819855 0.8044179 0.8044179 0.9610274 0.9610274 1.0566511 1.0566511 1.0923459 1.0923459 1.2071864 1.2071864 1.2777743 1.2777743 1.3798561 1.3798561 1.4322718 1.4322718 1.5044803 1.5044803 1.6111640 1.6111640 1.8232164 1.8232164 1.8591914 1.8591914 1.8913024 1.8913024 1.9047243 1.9047243 1.9923405 1.9923405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1405.568 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 843.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.550 111.210 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.415 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 5.1 K= 0.15385 0.15385 0.00000 401 MATRIX SIZE 724 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5971445 -3.5957682 -3.5930518 -3.5916968 -3.5868813 -3.5859936 -3.4737931 -3.4735727 -2.2206847 -2.2205829 -2.2200482 -2.2200107 -2.2199836 -2.2199407 -2.2199111 -2.2198603 -2.2189235 -2.2188815 -1.4118913 -1.4116491 -1.4111391 -1.4101574 -1.4097200 -1.4086697 -0.5058485 -0.4295238 0.0109684 0.0666908 0.0668711 0.1065053 0.1182769 0.1527490 0.1637527 0.2447682 0.2505699 0.2647735 0.2717484 0.2727795 0.3529340 0.4085650 0.4239606 0.4384884 0.6100801 0.6942029 0.7309652 0.7750047 0.7804376 0.8384416 0.8468572 0.9304519 0.9598196 1.0365557 1.1018247 1.1435703 1.1711966 1.1999765 1.2048815 1.2229317 1.2876882 1.4139906 1.4369854 1.4445389 1.4807205 1.5486307 1.5734099 1.6410690 1.7019810 1.7078138 1.7485448 1.7644439 1.8165329 1.8209298 1.9105957 1.9295656 1.9663984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1762.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 822.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.950 167.298 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.15385 0.15385 0.07143 402 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971442 -3.5957675 -3.5930518 -3.5916963 -3.5868806 -3.5859934 -3.4737929 -3.4735728 -2.2206786 -2.2205802 -2.2200479 -2.2200059 -2.2199650 -2.2199252 -2.2198951 -2.2198396 -2.2189117 -2.2188872 -1.4118910 -1.4116497 -1.4111388 -1.4101573 -1.4097174 -1.4086709 -0.5056093 -0.4298678 0.0114901 0.0628970 0.0702836 0.1063677 0.1185053 0.1527418 0.1637907 0.2448033 0.2513837 0.2649660 0.2717645 0.2727791 0.3530580 0.3988395 0.4334466 0.4371505 0.6088627 0.6977575 0.7313982 0.7739512 0.7810855 0.8386013 0.8458660 0.9280533 0.9594872 1.0423973 1.0917540 1.1428999 1.1587999 1.1983392 1.2186226 1.2357808 1.2922203 1.4147165 1.4298703 1.4453767 1.4632922 1.5711255 1.5756691 1.6282594 1.6796382 1.7377277 1.7411676 1.7526837 1.8055498 1.8537091 1.8960840 1.9391463 1.9476303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 710.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.990 167.834 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.15385 0.15385 0.14286 403 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971443 -3.5957682 -3.5930520 -3.5916973 -3.5868805 -3.5859933 -3.4737926 -3.4735732 -2.2207105 -2.2206030 -2.2200497 -2.2200176 -2.2199637 -2.2199185 -2.2198946 -2.2198408 -2.2189347 -2.2188942 -1.4118909 -1.4116520 -1.4111389 -1.4101582 -1.4097114 -1.4086764 -0.5049290 -0.4308426 0.0130342 0.0586217 0.0733996 0.1059964 0.1191146 0.1527122 0.1638778 0.2448908 0.2537314 0.2655245 0.2717667 0.2727606 0.3534075 0.3847805 0.4334766 0.4464007 0.6063115 0.7079452 0.7326293 0.7703587 0.7830526 0.8380485 0.8431284 0.9229097 0.9606926 1.0554052 1.0631780 1.1400872 1.1510227 1.2003048 1.2437304 1.2530517 1.3038724 1.3993597 1.4208039 1.4468703 1.4503689 1.5770889 1.5861788 1.6197879 1.6779466 1.7071903 1.7265223 1.7855106 1.8059457 1.8779797 1.8919657 1.9059480 1.9479444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 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) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4234.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1088.795 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 503.073 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.773 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 0.15385 0.15385 0.21429 404 MATRIX SIZE 725 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971444 -3.5957684 -3.5930516 -3.5916972 -3.5868824 -3.5859935 -3.4737921 -3.4735737 -2.2207096 -2.2205995 -2.2200449 -2.2200261 -2.2199698 -2.2199277 -2.2199064 -2.2198530 -2.2189379 -2.2189172 -1.4118902 -1.4116553 -1.4111389 -1.4101591 -1.4097024 -1.4086842 -0.5039151 -0.4322805 0.0155441 0.0539592 0.0761044 0.1055134 0.1199458 0.1526770 0.1639709 0.2450209 0.2573332 0.2663892 0.2717764 0.2727542 0.3539545 0.3715894 0.4283637 0.4567076 0.6050274 0.7234113 0.7344170 0.7636289 0.7864293 0.8349164 0.8393973 0.9192545 0.9651590 1.0253504 1.0668596 1.1418931 1.1507256 1.2152593 1.2619849 1.2656392 1.3164318 1.3699143 1.4080872 1.4512432 1.4641212 1.5584724 1.5655086 1.6401679 1.6782806 1.7003497 1.7172770 1.7795689 1.8421761 1.8427391 1.8719544 1.9351657 1.9553277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1417.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 765.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 213.477 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.134 Mflops TIME HAMILT (CPU) = 1.4, HNS = 3.3, HORB = 0.0, DIAG = 3.0 K= 0.15385 0.15385 0.28571 405 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971443 -3.5957684 -3.5930522 -3.5916974 -3.5868828 -3.5859933 -3.4737915 -3.4735743 -2.2207151 -2.2206220 -2.2200403 -2.2200068 -2.2199609 -2.2199305 -2.2199178 -2.2198458 -2.2189404 -2.2189169 -1.4118892 -1.4116591 -1.4111389 -1.4101598 -1.4096918 -1.4086930 -0.5027433 -0.4339213 0.0189276 0.0489553 0.0783406 0.1050349 0.1208161 0.1526431 0.1640262 0.2451720 0.2616397 0.2675135 0.2717921 0.2727335 0.3546281 0.3602096 0.4229019 0.4628112 0.6073369 0.7359903 0.7418512 0.7543973 0.7913055 0.8290901 0.8362430 0.9192877 0.9707557 0.9852020 1.0733916 1.1530401 1.1564055 1.2369228 1.2538516 1.2852843 1.3254269 1.3512743 1.3856357 1.4653100 1.4839273 1.5384171 1.5446479 1.6160984 1.6942913 1.7179941 1.7239998 1.7739426 1.7934592 1.8450348 1.9073848 1.9347067 1.9803127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 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) 70 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2540.521 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1732.173 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 552.287 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.773 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.15385 0.15385 0.35714 406 MATRIX SIZE 725 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971437 -3.5957681 -3.5930517 -3.5916974 -3.5868821 -3.5859945 -3.4737909 -3.4735749 -2.2207110 -2.2206126 -2.2200118 -2.2200050 -2.2199589 -2.2199293 -2.2199066 -2.2198977 -2.2189440 -2.2189134 -1.4118883 -1.4116622 -1.4111387 -1.4101606 -1.4096823 -1.4087008 -0.5016406 -0.4354442 0.0230566 0.0436980 0.0800219 0.1046433 0.1215610 0.1526172 0.1640467 0.2452951 0.2655205 0.2690639 0.2718042 0.2727206 0.3512680 0.3553067 0.4181239 0.4649517 0.6133530 0.7342068 0.7469687 0.7595105 0.7969987 0.8225617 0.8373697 0.9223923 0.9456954 0.9731841 1.0821477 1.1557521 1.1789367 1.2310059 1.2594548 1.3002467 1.3350173 1.3412551 1.3642574 1.4756456 1.4810309 1.5314018 1.5512028 1.5879994 1.6947088 1.7230299 1.7274583 1.7690646 1.7778999 1.8651363 1.9201716 1.9557867 1.9634557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 729 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 729 128 allocate hpanel 0.7 MB dimensions 729 128 allocate spanelus 0.7 MB dimensions 729 128 allocate slen 0.7 MB dimensions 729 128 allocate x2 0.7 MB dimensions 729 128 allocate legendre 9.3 MB dimensions 729 13 128 allocate al,bl (row) 0.2 MB dimensions 729 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 729 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) 70 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) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2152.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1761.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 501.515 Mflops Seclr4(Backtransform (CPU)) : 0.020 498.226 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 0.15385 0.15385 0.42857 407 MATRIX SIZE 729 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971439 -3.5957687 -3.5930518 -3.5916974 -3.5868821 -3.5859954 -3.4737905 -3.4735753 -2.2207118 -2.2206242 -2.2200203 -2.2200127 -2.2199575 -2.2199356 -2.2199126 -2.2199040 -2.2189736 -2.2189168 -1.4118879 -1.4116649 -1.4111388 -1.4101611 -1.4096757 -1.4087065 -0.5008485 -0.4365266 0.0277577 0.0383270 0.0810708 0.1043894 0.1220598 0.1525979 0.1640337 0.2453816 0.2674884 0.2712153 0.2718116 0.2727103 0.3454218 0.3558201 0.4148752 0.4649234 0.6202324 0.7271395 0.7458793 0.7717841 0.8003855 0.8175903 0.8494386 0.9087292 0.9264955 0.9715445 1.0961038 1.1577652 1.1914472 1.2163830 1.2767211 1.3065086 1.3225375 1.3499459 1.3584807 1.4573281 1.4817157 1.5181774 1.5875660 1.5900571 1.6659415 1.6864871 1.7290548 1.7830798 1.8057237 1.9002365 1.9071596 1.9311105 1.9812599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2161.206 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1111.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 312.463 Mflops Seclr4(Backtransform (CPU)) : 0.030 337.503 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.15385 0.15385 0.50000 408 MATRIX SIZE 730 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5971436 -3.5957695 -3.5930519 -3.5916971 -3.5868818 -3.5859965 -3.4737904 -3.4735754 -2.2207121 -2.2206256 -2.2200217 -2.2200105 -2.2199467 -2.2199432 -2.2199421 -2.2198977 -2.2189782 -2.2189236 -1.4118875 -1.4116658 -1.4111392 -1.4101614 -1.4096735 -1.4087088 -0.5005595 -0.4369190 0.0322611 0.0336019 0.0814295 0.1042951 0.1222350 0.1525937 0.1640247 0.2454106 0.2679704 0.2718221 0.2722955 0.2727066 0.3433631 0.3560129 0.4137205 0.4646547 0.6233799 0.7234354 0.7461666 0.7761061 0.8008005 0.8157415 0.8690897 0.8812280 0.9285186 0.9700070 1.1047145 1.1584991 1.1838282 1.2232149 1.2828743 1.3076948 1.3113157 1.3586107 1.3590368 1.4447895 1.4884261 1.5039505 1.6061928 1.6192660 1.6432811 1.6527254 1.7320303 1.7845198 1.8513584 1.8582186 1.9175759 1.9476269 1.9885861 1.9962960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3215.236 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1607.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 695.186 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.15385 0.19231 0.00000 409 MATRIX SIZE 728 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971562 -3.5954748 -3.5933504 -3.5916934 -3.5868488 -3.5860241 -3.4737829 -3.4735781 -2.2207058 -2.2205855 -2.2200520 -2.2200327 -2.2199941 -2.2199443 -2.2199289 -2.2198639 -2.2189289 -2.2189148 -1.4119763 -1.4116126 -1.4112850 -1.4101880 -1.4096714 -1.4086624 -0.5002700 -0.4282127 0.0167429 0.0612639 0.0695601 0.1062948 0.1084656 0.1561355 0.1610269 0.2420280 0.2506424 0.2566500 0.2682081 0.2693625 0.3549685 0.3976804 0.4193048 0.4300091 0.6184599 0.6825473 0.7476037 0.7765994 0.8098308 0.8350924 0.8736944 0.9110929 0.9339610 1.0261179 1.1009424 1.1556803 1.1733341 1.2018723 1.2094451 1.2368213 1.2854530 1.4135645 1.4166012 1.4767452 1.5069725 1.5470989 1.5926984 1.6236867 1.6703946 1.7058392 1.7908823 1.7979069 1.8467840 1.8483114 1.9340871 1.9405692 1.9647712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4199.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 413.042 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.15385 0.19231 0.07143 410 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971559 -3.5954747 -3.5933501 -3.5916929 -3.5868483 -3.5860235 -3.4737828 -3.4735782 -2.2207028 -2.2205804 -2.2200497 -2.2200292 -2.2199821 -2.2199369 -2.2199093 -2.2198531 -2.2189201 -2.2189007 -1.4119761 -1.4116134 -1.4112849 -1.4101880 -1.4096686 -1.4086637 -0.5000399 -0.4285299 0.0170781 0.0595937 0.0709687 0.1062619 0.1085796 0.1561202 0.1610790 0.2420356 0.2513751 0.2568878 0.2682261 0.2693649 0.3550982 0.3913164 0.4227175 0.4318297 0.6161329 0.6866695 0.7480317 0.7751860 0.8102332 0.8345409 0.8727834 0.9084013 0.9373727 1.0308985 1.0888417 1.1454568 1.1703595 1.2052645 1.2243274 1.2450210 1.2901132 1.4128366 1.4181653 1.4651842 1.4911644 1.5602324 1.5988060 1.6112250 1.6797873 1.7244877 1.7665016 1.7876109 1.8340021 1.8800920 1.9119801 1.9440850 1.9651117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1784.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1041.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 312.338 Mflops Seclr4(Backtransform (CPU)) : 0.040 243.675 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.4, HORB = 0.0, DIAG = 2.1 K= 0.15385 0.19231 0.14286 411 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971555 -3.5954741 -3.5933506 -3.5916926 -3.5868478 -3.5860234 -3.4737824 -3.4735785 -2.2207083 -2.2205767 -2.2200495 -2.2200215 -2.2199724 -2.2199216 -2.2199055 -2.2198431 -2.2189163 -2.2188986 -1.4119757 -1.4116159 -1.4112851 -1.4101885 -1.4096621 -1.4086679 -0.4993850 -0.4294295 0.0180908 0.0560756 0.0736767 0.1061833 0.1088794 0.1560771 0.1612020 0.2420780 0.2533720 0.2576325 0.2682699 0.2693554 0.3554792 0.3804390 0.4212506 0.4407990 0.6106752 0.6981160 0.7492606 0.7713458 0.8113662 0.8312138 0.8691805 0.9073365 0.9435890 1.0409415 1.0613247 1.1299734 1.1681172 1.2128182 1.2502022 1.2641656 1.2999950 1.4056226 1.4201755 1.4418874 1.4789355 1.5591942 1.5833120 1.6402511 1.6864289 1.7283318 1.7542683 1.7858285 1.8148195 1.8777687 1.9082365 1.9385523 1.9638674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1185.948 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 383.337 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.610 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.15385 0.19231 0.21429 412 MATRIX SIZE 724 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971556 -3.5954745 -3.5933506 -3.5916926 -3.5868496 -3.5860234 -3.4737819 -3.4735790 -2.2207087 -2.2205839 -2.2200518 -2.2200220 -2.2199709 -2.2199340 -2.2199087 -2.2198492 -2.2189392 -2.2189107 -1.4119755 -1.4116193 -1.4112857 -1.4101894 -1.4096530 -1.4086749 -0.4984095 -0.4307581 0.0197923 0.0518824 0.0764528 0.1060993 0.1092805 0.1560217 0.1613306 0.2421834 0.2558850 0.2591917 0.2683303 0.2693426 0.3560711 0.3701472 0.4163269 0.4504310 0.6052327 0.7150024 0.7510582 0.7656585 0.8127749 0.8243986 0.8638420 0.9104479 0.9507861 1.0189598 1.0603892 1.1226529 1.1681904 1.2263410 1.2657756 1.2900173 1.3092248 1.3790463 1.4082009 1.4513180 1.4767786 1.5371983 1.5821892 1.6517861 1.6965782 1.7037029 1.7542024 1.7962789 1.8287560 1.8482244 1.8815102 1.9536579 1.9790714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2143.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1677.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 524.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 496.860 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.2, HORB = 0.0, DIAG = 1.3 K= 0.15385 0.19231 0.28571 413 MATRIX SIZE 728 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971561 -3.5954750 -3.5933502 -3.5916928 -3.5868499 -3.5860241 -3.4737814 -3.4735796 -2.2207136 -2.2206001 -2.2200496 -2.2200274 -2.2199706 -2.2199416 -2.2199188 -2.2198767 -2.2189466 -2.2189197 -1.4119753 -1.4116230 -1.4112862 -1.4101904 -1.4096426 -1.4086824 -0.4972824 -0.4322763 0.0221845 0.0473590 0.0788971 0.1060321 0.1096991 0.1559747 0.1614130 0.2423323 0.2577562 0.2620702 0.2684143 0.2693267 0.3567605 0.3617580 0.4106299 0.4570284 0.6025456 0.7342027 0.7527581 0.7598756 0.8112052 0.8198768 0.8591855 0.9139518 0.9541505 0.9854969 1.0686266 1.1324871 1.1695924 1.2427922 1.2646544 1.3046866 1.3264177 1.3539860 1.3886736 1.4712940 1.4879617 1.5255300 1.5660047 1.6296886 1.7000213 1.7078352 1.7599323 1.7840008 1.8180594 1.8647084 1.8888845 1.9508231 1.9858759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 729 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 729 128 allocate hpanel 0.7 MB dimensions 729 128 allocate spanelus 0.7 MB dimensions 729 128 allocate slen 0.7 MB dimensions 729 128 allocate x2 0.7 MB dimensions 729 128 allocate legendre 9.3 MB dimensions 729 13 128 allocate al,bl (row) 0.2 MB dimensions 729 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 729 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2582.803 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1684.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 366.355 Mflops Seclr4(Backtransform (CPU)) : 0.030 332.151 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.15385 0.19231 0.35714 414 MATRIX SIZE 729 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971557 -3.5954752 -3.5933504 -3.5916927 -3.5868498 -3.5860245 -3.4737809 -3.4735801 -2.2206989 -2.2205989 -2.2200494 -2.2200213 -2.2199710 -2.2199484 -2.2199192 -2.2198925 -2.2189471 -2.2189126 -1.4119748 -1.4116264 -1.4112867 -1.4101911 -1.4096330 -1.4086892 -0.4962222 -0.4336877 0.0252240 0.0427044 0.0807983 0.1059913 0.1100594 0.1559377 0.1614367 0.2424870 0.2589219 0.2653873 0.2685135 0.2693169 0.3552979 0.3579104 0.4054460 0.4599948 0.6034522 0.7401180 0.7592005 0.7628157 0.8053138 0.8219154 0.8566705 0.9167873 0.9341160 0.9714642 1.0795584 1.1526874 1.1739802 1.2433359 1.2572719 1.3034563 1.3389271 1.3552732 1.3746009 1.4778935 1.5034748 1.5222036 1.5627491 1.5990719 1.6818484 1.7169108 1.7598700 1.7794718 1.8087524 1.8889320 1.9242187 1.9488161 1.9656561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1195.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 476.831 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.15385 0.19231 0.42857 415 MATRIX SIZE 726 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971556 -3.5954754 -3.5933496 -3.5916924 -3.5868492 -3.5860249 -3.4737805 -3.4735804 -2.2206958 -2.2206046 -2.2200253 -2.2200127 -2.2199566 -2.2199406 -2.2199165 -2.2198977 -2.2189505 -2.2189093 -1.4119743 -1.4116285 -1.4112868 -1.4101915 -1.4096264 -1.4086938 -0.4954606 -0.4346913 0.0287579 0.0381631 0.0820017 0.1059733 0.1103021 0.1559223 0.1614291 0.2426012 0.2596509 0.2678560 0.2686180 0.2693197 0.3518340 0.3584007 0.4018041 0.4605448 0.6061904 0.7338207 0.7610823 0.7795777 0.8015072 0.8253729 0.8592393 0.9015426 0.9207987 0.9670789 1.0959395 1.1635915 1.1903292 1.2171941 1.2616573 1.2902119 1.3430942 1.3633103 1.3846496 1.4709240 1.4932840 1.5318372 1.5748736 1.6028743 1.6435775 1.6996818 1.7620251 1.7964875 1.8154880 1.8987631 1.9225162 1.9513705 1.9848858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 730 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 730 128 allocate hpanel 0.7 MB dimensions 730 128 allocate spanelus 0.7 MB dimensions 730 128 allocate slen 0.7 MB dimensions 730 128 allocate x2 0.7 MB dimensions 730 128 allocate legendre 9.3 MB dimensions 730 13 128 allocate al,bl (row) 0.2 MB dimensions 730 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 730 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2161.206 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1620.904 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 454.991 Mflops Seclr4(Backtransform (CPU)) : 0.020 499.594 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.15385 0.19231 0.50000 416 MATRIX SIZE 730 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971554 -3.5954755 -3.5933500 -3.5916929 -3.5868490 -3.5860262 -3.4737804 -3.4735806 -2.2206993 -2.2206186 -2.2200264 -2.2200182 -2.2199527 -2.2199442 -2.2199431 -2.2199062 -2.2189707 -2.2189221 -1.4119744 -1.4116294 -1.4112872 -1.4101920 -1.4096243 -1.4086957 -0.4951831 -0.4350555 0.0315268 0.0350530 0.0824128 0.1059647 0.1103857 0.1559116 0.1614214 0.2426381 0.2599007 0.2685740 0.2688246 0.2693337 0.3506695 0.3586314 0.4004834 0.4604595 0.6076416 0.7308095 0.7619672 0.7859415 0.8010869 0.8271696 0.8686473 0.8802052 0.9219682 0.9649606 1.1054725 1.1651149 1.2028132 1.2053678 1.2563306 1.2852616 1.3447617 1.3653493 1.3960984 1.4611864 1.4890957 1.5325418 1.5872770 1.6163511 1.6296021 1.6717524 1.7743127 1.7943400 1.8425546 1.8612362 1.9345578 1.9733003 1.9966834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1769.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1004.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 270.816 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.409 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.2, HORB = 0.0, DIAG = 2.3 K= 0.15385 0.23077 0.00000 417 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971274 -3.5951663 -3.5936643 -3.5917277 -3.5868091 -3.5860600 -3.4737710 -3.4735847 -2.2206892 -2.2205625 -2.2200396 -2.2200139 -2.2199887 -2.2199533 -2.2199092 -2.2198408 -2.2189200 -2.2189045 -1.4120869 -1.4115420 -1.4114498 -1.4102281 -1.4096083 -1.4086627 -0.4937291 -0.4270053 0.0219496 0.0569143 0.0685691 0.0974216 0.1103290 0.1578860 0.1604634 0.2361554 0.2504191 0.2508676 0.2652939 0.2657200 0.3581818 0.3832925 0.4124602 0.4274731 0.6242108 0.6711734 0.7572208 0.7815245 0.8285313 0.8479199 0.8824217 0.9128887 0.9152567 1.0216496 1.0840890 1.1626414 1.1743171 1.1955237 1.2086572 1.2763736 1.2874992 1.3874559 1.4344877 1.5067199 1.5308523 1.5437735 1.5985075 1.6146902 1.6426932 1.7260430 1.8261893 1.8442241 1.8661836 1.8785162 1.9266734 1.9316054 1.9438528 1.9912175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1548.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 505.707 Mflops Seclr4(Backtransform (CPU)) : 0.020 497.575 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.15385 0.23077 0.07143 418 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971273 -3.5951660 -3.5936647 -3.5917278 -3.5868095 -3.5860591 -3.4737709 -3.4735848 -2.2206894 -2.2205613 -2.2200390 -2.2200173 -2.2199828 -2.2199509 -2.2199041 -2.2198504 -2.2189151 -2.2188941 -1.4120871 -1.4115428 -1.4114501 -1.4102283 -1.4096059 -1.4086640 -0.4935107 -0.4272906 0.0219974 0.0554383 0.0700652 0.0975169 0.1102430 0.1579342 0.1604615 0.2361463 0.2504978 0.2516156 0.2652915 0.2657486 0.3583241 0.3796502 0.4140866 0.4289589 0.6199779 0.6767258 0.7576189 0.7787179 0.8264269 0.8492172 0.8858851 0.8994959 0.9291791 1.0247121 1.0722370 1.1531311 1.1720084 1.2009434 1.2221267 1.2797065 1.2928789 1.3892238 1.4348164 1.4889073 1.5221362 1.5474146 1.5822864 1.6325738 1.6690686 1.7292827 1.7943857 1.8333963 1.8520756 1.9006009 1.9121354 1.9322882 1.9743325 1.9811818 1.9904276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2498.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1249.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 335.396 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.849 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.15385 0.23077 0.14286 419 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971271 -3.5951665 -3.5936648 -3.5917277 -3.5868090 -3.5860593 -3.4737705 -3.4735851 -2.2206969 -2.2205622 -2.2200482 -2.2200286 -2.2199812 -2.2199532 -2.2199045 -2.2198440 -2.2189113 -2.2188980 -1.4120875 -1.4115452 -1.4114506 -1.4102289 -1.4095996 -1.4086673 -0.4928887 -0.4280991 0.0221986 0.0522013 0.0732972 0.0977900 0.1099750 0.1580590 0.1604506 0.2361658 0.2508369 0.2535808 0.2652838 0.2658500 0.3587331 0.3725495 0.4132743 0.4353108 0.6107442 0.6902198 0.7586725 0.7727014 0.8187927 0.8530526 0.8853455 0.8974457 0.9416877 1.0288216 1.0524834 1.1289807 1.1735064 1.2131232 1.2490734 1.2879858 1.3024082 1.3907349 1.4354358 1.4597539 1.5039501 1.5504228 1.5701004 1.6704788 1.6965980 1.7393031 1.7526534 1.8150937 1.8227064 1.8916098 1.9076699 1.9514213 1.9724892 1.9805700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1453.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 741.045 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.15385 0.23077 0.21429 420 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971276 -3.5951660 -3.5936648 -3.5917278 -3.5868109 -3.5860593 -3.4737701 -3.4735856 -2.2206946 -2.2205551 -2.2200466 -2.2200299 -2.2199697 -2.2199471 -2.2199143 -2.2198710 -2.2189312 -2.2189036 -1.4120879 -1.4115483 -1.4114513 -1.4102298 -1.4095905 -1.4086730 -0.4919626 -0.4292947 0.0226903 0.0483826 0.0769280 0.0982039 0.1095457 0.1582186 0.1604199 0.2362839 0.2513711 0.2563176 0.2652713 0.2660051 0.3593532 0.3660068 0.4085733 0.4440312 0.6010768 0.7074749 0.7596272 0.7672079 0.8081587 0.8569335 0.8775054 0.9066139 0.9502168 1.0098641 1.0591703 1.1092512 1.1731215 1.2283786 1.2729833 1.2979824 1.3133335 1.3739521 1.4284303 1.4562997 1.4949726 1.5420348 1.5773032 1.6807284 1.7032610 1.7123310 1.7749584 1.7903667 1.8259576 1.8744709 1.8933117 1.9464978 1.9696139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 Time for los (hamilt) : 0.2 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1643.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 498.922 Mflops Seclr4(Backtransform (CPU)) : 0.020 496.593 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.15385 0.23077 0.28571 421 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971269 -3.5951660 -3.5936647 -3.5917279 -3.5868104 -3.5860597 -3.4737696 -3.4735861 -2.2206976 -2.2205652 -2.2200458 -2.2200282 -2.2199667 -2.2199507 -2.2199079 -2.2198739 -2.2189391 -2.2188991 -1.4120883 -1.4115515 -1.4114523 -1.4102308 -1.4095804 -1.4086791 -0.4908929 -0.4306632 0.0236118 0.0444400 0.0803358 0.0987087 0.1089787 0.1583721 0.1603577 0.2364978 0.2520052 0.2592823 0.2652549 0.2661900 0.3597948 0.3619107 0.4022773 0.4512543 0.5938390 0.7233114 0.7597142 0.7664722 0.7989359 0.8586490 0.8734947 0.9108437 0.9474289 0.9918600 1.0710651 1.1090498 1.1727779 1.2422904 1.2727973 1.3007414 1.3369839 1.3559044 1.4071852 1.4756755 1.5055767 1.5371343 1.5767191 1.6550846 1.6798060 1.7067198 1.7873886 1.8003127 1.8427362 1.8650547 1.8921524 1.9451740 1.9697906 1.9920707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2551.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1530.629 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 495.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 500.722 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.15385 0.23077 0.35714 422 MATRIX SIZE 726 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971271 -3.5951666 -3.5936646 -3.5917279 -3.5868105 -3.5860601 -3.4737692 -3.4735865 -2.2206982 -2.2205799 -2.2200498 -2.2200322 -2.2199660 -2.2199536 -2.2199145 -2.2198775 -2.2189459 -2.2189022 -1.4120887 -1.4115546 -1.4114533 -1.4102316 -1.4095712 -1.4086846 -0.4898872 -0.4319379 0.0249878 0.0406779 0.0831088 0.0992294 0.1083529 0.1584905 0.1602700 0.2367453 0.2526100 0.2618775 0.2652472 0.2663254 0.3587110 0.3618580 0.3958824 0.4554331 0.5903270 0.7275598 0.7660315 0.7711847 0.7945423 0.8571754 0.8735916 0.9067416 0.9308193 0.9855570 1.0824115 1.1292092 1.1744191 1.2485339 1.2553390 1.2810061 1.3599301 1.3673966 1.3979807 1.4825749 1.5252040 1.5326681 1.5780919 1.6226826 1.6541912 1.7066302 1.7764113 1.8138262 1.8407025 1.8961665 1.9076007 1.9457645 1.9583457 1.9807280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.780 137.646 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 329.167 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 4.4 K= 0.15385 0.23077 0.42857 423 MATRIX SIZE 726 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971272 -3.5951665 -3.5936642 -3.5917280 -3.5868104 -3.5860603 -3.4737688 -3.4735868 -2.2206997 -2.2205779 -2.2200504 -2.2200323 -2.2199725 -2.2199454 -2.2199174 -2.2198893 -2.2189564 -2.2189053 -1.4120892 -1.4115563 -1.4114536 -1.4102321 -1.4095648 -1.4086884 -0.4891652 -0.4328451 0.0265688 0.0375754 0.0849251 0.0996579 0.1078281 0.1585665 0.1601913 0.2369427 0.2530502 0.2636948 0.2652653 0.2663017 0.3583300 0.3628340 0.3907999 0.4569660 0.5897425 0.7235581 0.7701649 0.7783480 0.8020861 0.8528883 0.8754118 0.8913120 0.9220614 0.9805341 1.1004826 1.1492357 1.1823990 1.2278535 1.2422777 1.2651793 1.3719512 1.3817182 1.4131860 1.4794575 1.5094242 1.5476765 1.5918197 1.6160635 1.6173362 1.7062893 1.7651945 1.8258089 1.8360608 1.8906492 1.9317157 1.9427794 1.9720415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 732 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 732 128 allocate hpanel 0.7 MB dimensions 732 128 allocate spanelus 0.7 MB dimensions 732 128 allocate slen 0.7 MB dimensions 732 128 allocate x2 0.7 MB dimensions 732 128 allocate legendre 9.3 MB dimensions 732 13 128 allocate al,bl (row) 0.2 MB dimensions 732 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 732 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1867.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1634.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 502.850 Mflops Seclr4(Backtransform (CPU)) : 0.020 502.335 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.15385 0.23077 0.50000 424 MATRIX SIZE 732 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971281 -3.5951669 -3.5936648 -3.5917284 -3.5868103 -3.5860618 -3.4737687 -3.4735870 -2.2207021 -2.2205887 -2.2200659 -2.2200512 -2.2199818 -2.2199563 -2.2199250 -2.2199065 -2.2189755 -2.2188973 -1.4120897 -1.4115572 -1.4114540 -1.4102326 -1.4095627 -1.4086902 -0.4889021 -0.4331748 0.0274172 0.0362022 0.0855552 0.0998307 0.1076110 0.1585915 0.1601520 0.2370137 0.2532069 0.2643904 0.2653057 0.2661799 0.3583936 0.3633415 0.3887569 0.4572271 0.5899381 0.7212836 0.7717522 0.7787112 0.8124349 0.8479974 0.8775263 0.8811645 0.9204604 0.9781405 1.1112258 1.1555243 1.1926743 1.2200868 1.2233905 1.2627168 1.3790426 1.3832691 1.4286849 1.4721556 1.4986635 1.5751496 1.5751732 1.5905984 1.6452264 1.6824021 1.7930244 1.7958028 1.8508630 1.8733232 1.9439513 1.9452632 1.9958833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1032.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 269.344 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.113 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.3 K= 0.15385 0.26923 0.00000 425 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970594 -3.5948472 -3.5939903 -3.5918021 -3.5867650 -3.5861012 -3.4737576 -3.4735926 -2.2206631 -2.2205438 -2.2200341 -2.2200215 -2.2199949 -2.2199755 -2.2199096 -2.2198428 -2.2189140 -2.2189003 -1.4122014 -1.4116255 -1.4114536 -1.4102800 -1.4095333 -1.4086733 -0.4864027 -0.4261301 0.0239988 0.0565709 0.0596518 0.0965310 0.1121781 0.1543875 0.1655963 0.2285451 0.2468245 0.2497468 0.2606891 0.2638591 0.3618757 0.3698492 0.4038413 0.4264017 0.6282618 0.6626649 0.7651938 0.7861845 0.8200311 0.8699025 0.8710099 0.9222591 0.9286101 1.0295145 1.0668531 1.1371870 1.1903525 1.1941628 1.2197682 1.2897106 1.3080915 1.3763656 1.4562187 1.5121346 1.5275091 1.5769840 1.5832555 1.6266418 1.6324455 1.7568015 1.8513282 1.8645998 1.8667347 1.8782027 1.9014716 1.9264356 1.9329706 1.9691822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1535.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 477.154 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.15385 0.26923 0.07143 426 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970593 -3.5948473 -3.5939900 -3.5918021 -3.5867647 -3.5861009 -3.4737575 -3.4735927 -2.2206616 -2.2205458 -2.2200378 -2.2200211 -2.2199912 -2.2199645 -2.2198954 -2.2198449 -2.2189113 -2.2188990 -1.4122017 -1.4116257 -1.4114542 -1.4102801 -1.4095312 -1.4086742 -0.4861987 -0.4263773 0.0237259 0.0527685 0.0638116 0.0965395 0.1120763 0.1544704 0.1655830 0.2285546 0.2468058 0.2503694 0.2606877 0.2639096 0.3620147 0.3676649 0.4058175 0.4268252 0.6214514 0.6701527 0.7656036 0.7810756 0.8187333 0.8659776 0.8800701 0.9133754 0.9414071 1.0303200 1.0544270 1.1471942 1.1740625 1.1951623 1.2316704 1.2898717 1.3155564 1.3794249 1.4542423 1.5074040 1.5132455 1.5602225 1.5893821 1.6376668 1.6626284 1.7573385 1.8121314 1.8451414 1.8615250 1.8770083 1.9111291 1.9261615 1.9584966 1.9791056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1486.780 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 505.707 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.15385 0.26923 0.14286 427 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970596 -3.5948473 -3.5939904 -3.5918024 -3.5867647 -3.5861007 -3.4737572 -3.4735930 -2.2206709 -2.2205398 -2.2200416 -2.2200316 -2.2199832 -2.2199648 -2.2198968 -2.2198622 -2.2189021 -2.2188919 -1.4122023 -1.4116266 -1.4114562 -1.4102809 -1.4095253 -1.4086768 -0.4856182 -0.4270798 0.0230360 0.0481654 0.0693769 0.0965394 0.1117716 0.1546870 0.1655367 0.2286151 0.2468707 0.2519457 0.2606813 0.2640400 0.3621815 0.3636671 0.4075330 0.4300035 0.6084811 0.6849005 0.7663251 0.7723810 0.8105851 0.8696019 0.8887362 0.9077389 0.9579907 1.0229915 1.0436971 1.1367664 1.1714652 1.1991307 1.2543997 1.2866448 1.3302670 1.3835440 1.4477375 1.4885886 1.5014541 1.5524697 1.5863455 1.6760625 1.7040892 1.7531943 1.7609945 1.8116955 1.8450128 1.8661086 1.9075506 1.9349876 1.9756092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2467.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1609.331 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 274.182 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.202 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.15385 0.26923 0.21429 428 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970587 -3.5948470 -3.5939904 -3.5918023 -3.5867661 -3.5861002 -3.4737568 -3.4735934 -2.2206726 -2.2205345 -2.2200445 -2.2200282 -2.2199693 -2.2199551 -2.2199087 -2.2198612 -2.2189059 -2.2188975 -1.4122032 -1.4116277 -1.4114589 -1.4102816 -1.4095165 -1.4086810 -0.4847538 -0.4281198 0.0222369 0.0439056 0.0749495 0.0964639 0.1112834 0.1549666 0.1654713 0.2287877 0.2470920 0.2539704 0.2606703 0.2642159 0.3598369 0.3634320 0.4047385 0.4370690 0.5952781 0.6995882 0.7635948 0.7707839 0.7992260 0.8725700 0.8940731 0.9071246 0.9709020 1.0040296 1.0563477 1.1099645 1.1713877 1.2175359 1.2721884 1.2896910 1.3327953 1.3798899 1.4396372 1.4771303 1.5080564 1.5616522 1.5783265 1.6949841 1.7188301 1.7199157 1.7654860 1.7897062 1.8366226 1.8566774 1.9036826 1.9260677 1.9749437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.320 94.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.520 246.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 312.338 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.233 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 4.5 K= 0.15385 0.26923 0.28571 429 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970593 -3.5948467 -3.5939905 -3.5918024 -3.5867659 -3.5861010 -3.4737564 -3.4735938 -2.2206693 -2.2205605 -2.2200483 -2.2200337 -2.2199813 -2.2199586 -2.2199057 -2.2198719 -2.2189310 -2.2188972 -1.4122046 -1.4116290 -1.4114619 -1.4102826 -1.4095070 -1.4086859 -0.4837564 -0.4293131 0.0216416 0.0400813 0.0801963 0.0961867 0.1106659 0.1552274 0.1653896 0.2290753 0.2474068 0.2559969 0.2606610 0.2643352 0.3590041 0.3643614 0.3988577 0.4447346 0.5843036 0.7078679 0.7643847 0.7742408 0.7908503 0.8717628 0.8975177 0.9023556 0.9671144 1.0031815 1.0777455 1.0922049 1.1687243 1.2329925 1.2688649 1.2913621 1.3361927 1.3802889 1.4230514 1.4933582 1.5282095 1.5651160 1.5770890 1.6579949 1.6911169 1.7086032 1.7968356 1.8091396 1.8302402 1.8484380 1.9085499 1.9161736 1.9757291 1.9970419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1471.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 472.416 Mflops Seclr4(Backtransform (CPU)) : 0.020 500.722 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.15385 0.26923 0.35714 430 MATRIX SIZE 726 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970595 -3.5948473 -3.5939905 -3.5918030 -3.5867662 -3.5861012 -3.4737560 -3.4735942 -2.2206865 -2.2205683 -2.2200686 -2.2200437 -2.2199876 -2.2199578 -2.2199135 -2.2198771 -2.2189445 -2.2189005 -1.4122060 -1.4116302 -1.4114649 -1.4102834 -1.4094984 -1.4086902 -0.4828192 -0.4304268 0.0214201 0.0368723 0.0848415 0.0955496 0.1100202 0.1554193 0.1653050 0.2294072 0.2477314 0.2576752 0.2606597 0.2642959 0.3608138 0.3655894 0.3916150 0.4503489 0.5770461 0.7068683 0.7692928 0.7786578 0.7929942 0.8698064 0.8884916 0.8993537 0.9554610 1.0086246 1.0895449 1.1070516 1.1679229 1.2347800 1.2549035 1.2667184 1.3658942 1.3819722 1.4260060 1.4988556 1.5504550 1.5583346 1.5890081 1.6227767 1.6647594 1.6978593 1.7835306 1.8331022 1.8389459 1.8686591 1.8922892 1.9213102 1.9786318 1.9852194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 732 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 732 128 allocate hpanel 0.7 MB dimensions 732 128 allocate spanelus 0.7 MB dimensions 732 128 allocate slen 0.7 MB dimensions 732 128 allocate x2 0.7 MB dimensions 732 128 allocate legendre 9.3 MB dimensions 732 13 128 allocate al,bl (row) 0.2 MB dimensions 732 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 732 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2614.821 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1032.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 316.948 Mflops Seclr4(Backtransform (CPU)) : 0.030 334.890 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.15385 0.26923 0.42857 431 MATRIX SIZE 732 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970600 -3.5948477 -3.5939912 -3.5918031 -3.5867665 -3.5861019 -3.4737558 -3.4735945 -2.2206882 -2.2205806 -2.2200724 -2.2200580 -2.2199897 -2.2199667 -2.2199284 -2.2199005 -2.2189580 -2.2189092 -1.4122068 -1.4116313 -1.4114667 -1.4102841 -1.4094926 -1.4086935 -0.4821470 -0.4312216 0.0215005 0.0346191 0.0886085 0.0944094 0.1095152 0.1555260 0.1652431 0.2296699 0.2479706 0.2588004 0.2606812 0.2641193 0.3636262 0.3679355 0.3841904 0.4532171 0.5735899 0.7024746 0.7717539 0.7787470 0.8108973 0.8616530 0.8766248 0.8981148 0.9478841 1.0073163 1.1074691 1.1296525 1.1721802 1.2133686 1.2408676 1.2485353 1.3826682 1.4037393 1.4380387 1.4929606 1.5301319 1.5716430 1.5928624 1.6254743 1.6393947 1.7013189 1.7620071 1.8275091 1.8453857 1.8668868 1.9046827 1.9296496 1.9835625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2143.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1483.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 467.671 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.15385 0.26923 0.50000 432 MATRIX SIZE 728 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970594 -3.5948473 -3.5939905 -3.5918029 -3.5867658 -3.5861008 -3.4737556 -3.4735946 -2.2206845 -2.2205818 -2.2200712 -2.2200547 -2.2199725 -2.2199658 -2.2199038 -2.2198940 -2.2189673 -2.2188877 -1.4122069 -1.4116311 -1.4114669 -1.4102843 -1.4094904 -1.4086947 -0.4819017 -0.4315099 0.0215949 0.0337840 0.0906245 0.0933156 0.1093275 0.1555623 0.1652251 0.2297773 0.2480648 0.2592112 0.2607062 0.2640068 0.3645522 0.3709341 0.3796040 0.4540055 0.5727084 0.7003809 0.7724031 0.7785664 0.8265279 0.8477037 0.8754072 0.8968366 0.9454794 1.0058074 1.1206401 1.1376966 1.1832333 1.1910653 1.2353475 1.2406834 1.3898312 1.4152336 1.4487291 1.4830427 1.5215314 1.5746312 1.5838873 1.6250446 1.6618841 1.6800361 1.7783985 1.7956230 1.8483416 1.8660480 1.9117844 1.9425971 1.9885231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1777.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1204.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 360.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.320 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.15385 0.30769 0.00000 433 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969528 -3.5945229 -3.5943222 -3.5919148 -3.5867159 -3.5861474 -3.4737432 -3.4736018 -2.2206427 -2.2205392 -2.2200642 -2.2200377 -2.2200000 -2.2199829 -2.2199162 -2.2198447 -2.2189156 -2.2188945 -1.4123065 -1.4118033 -1.4113539 -1.4103430 -1.4094488 -1.4086957 -0.4785059 -0.4258355 0.0213760 0.0465162 0.0619408 0.1005906 0.1141104 0.1505897 0.1713370 0.2208690 0.2434801 0.2485277 0.2557962 0.2620250 0.3588307 0.3650880 0.3948241 0.4251097 0.6314930 0.6577064 0.7729275 0.7869499 0.8104612 0.8590166 0.8704173 0.9345852 0.9548279 1.0498522 1.0590731 1.1074398 1.2013131 1.2030403 1.2330981 1.2943736 1.3097235 1.3997132 1.4598780 1.4965396 1.5382343 1.5728917 1.5990281 1.6493011 1.6495940 1.7502254 1.8378955 1.8466774 1.8620570 1.8634967 1.8896206 1.9475254 1.9733709 1.9758488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1417.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 431.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.15385 0.30769 0.07143 434 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969529 -3.5945227 -3.5943219 -3.5919146 -3.5867155 -3.5861473 -3.4737431 -3.4736018 -2.2206419 -2.2205371 -2.2200576 -2.2200327 -2.2199901 -2.2199732 -2.2198987 -2.2198578 -2.2189117 -2.2188951 -1.4123066 -1.4118035 -1.4113543 -1.4103431 -1.4094469 -1.4086963 -0.4783198 -0.4260404 0.0209363 0.0444872 0.0644268 0.1005635 0.1140141 0.1507026 0.1713207 0.2209081 0.2434300 0.2489259 0.2557966 0.2620635 0.3574305 0.3654462 0.3971442 0.4250041 0.6221798 0.6666362 0.7734277 0.7792752 0.8121390 0.8569853 0.8754967 0.9371411 0.9585739 1.0451914 1.0496280 1.1240468 1.1879226 1.1981925 1.2425494 1.2826729 1.3322972 1.3950756 1.4623323 1.4845993 1.5409479 1.5627302 1.6061746 1.6477003 1.6756681 1.7502187 1.8064967 1.8356041 1.8491950 1.8608206 1.9110804 1.9399950 1.9846665 1.9892644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1028.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 243.117 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.202 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 2.5 K= 0.15385 0.30769 0.14286 435 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969526 -3.5945223 -3.5943227 -3.5919149 -3.5867157 -3.5861467 -3.4737428 -3.4736021 -2.2206491 -2.2205397 -2.2200498 -2.2200392 -2.2199912 -2.2199727 -2.2198930 -2.2198685 -2.2188993 -2.2188910 -1.4123076 -1.4118046 -1.4113561 -1.4103438 -1.4094415 -1.4086981 -0.4777903 -0.4266233 0.0197643 0.0404856 0.0696895 0.1004646 0.1137235 0.1510040 0.1712667 0.2210356 0.2433573 0.2499206 0.2557859 0.2621410 0.3551126 0.3661717 0.4013480 0.4258610 0.6063431 0.6802679 0.7686318 0.7749714 0.8056677 0.8609938 0.8823335 0.9376078 0.9731590 1.0258144 1.0502505 1.1431917 1.1672972 1.1926957 1.2578527 1.2758700 1.3573441 1.3832629 1.4609713 1.4844935 1.5251283 1.5546288 1.6289991 1.6584376 1.7101272 1.7443732 1.7665992 1.8126441 1.8255950 1.8448340 1.9204812 1.9491071 1.9976128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1492.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 721.252 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.0 K= 0.15385 0.30769 0.21429 436 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969525 -3.5945222 -3.5943228 -3.5919150 -3.5867171 -3.5861465 -3.4737425 -3.4736024 -2.2206483 -2.2205372 -2.2200510 -2.2200408 -2.2200108 -2.2199743 -2.2199049 -2.2198648 -2.2189111 -2.2188950 -1.4123092 -1.4118060 -1.4113583 -1.4103446 -1.4094337 -1.4087013 -0.4770026 -0.4274880 0.0182255 0.0363660 0.0755994 0.1002446 0.1132484 0.1514068 0.1711854 0.2212870 0.2433598 0.2511153 0.2557771 0.2621890 0.3542944 0.3670848 0.4022533 0.4303201 0.5904608 0.6889875 0.7647025 0.7777363 0.7948264 0.8646241 0.8880749 0.9328552 0.9951912 1.0129808 1.0557771 1.1232362 1.1682640 1.2040009 1.2564884 1.2891906 1.3388033 1.3982353 1.4491313 1.5023855 1.5212223 1.5599176 1.6235787 1.6781122 1.7094090 1.7463130 1.7544539 1.7891725 1.8032488 1.8364627 1.9224462 1.9406808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 957.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 235.860 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 2.6 K= 0.15385 0.30769 0.28571 437 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969527 -3.5945222 -3.5943226 -3.5919151 -3.5867163 -3.5861471 -3.4737421 -3.4736028 -2.2206459 -2.2205413 -2.2200579 -2.2200409 -2.2199925 -2.2199609 -2.2199081 -2.2198702 -2.2189113 -2.2188867 -1.4123109 -1.4118074 -1.4113613 -1.4103454 -1.4094249 -1.4087042 -0.4760942 -0.4284825 0.0167427 0.0326951 0.0813083 0.0998065 0.1126326 0.1518068 0.1710939 0.2216534 0.2434396 0.2522045 0.2557716 0.2621213 0.3561127 0.3681313 0.3986767 0.4376522 0.5765159 0.6890659 0.7676969 0.7813580 0.7899914 0.8651520 0.8852776 0.9283988 1.0034274 1.0190342 1.0695110 1.1030804 1.1643354 1.2191176 1.2523509 1.2839749 1.3386352 1.3952609 1.4487199 1.5228030 1.5427479 1.5675263 1.6148727 1.6397727 1.7074850 1.7323748 1.7735262 1.7873695 1.7979373 1.8268544 1.9210750 1.9380447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1021.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 303.561 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.350 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.15385 0.30769 0.35714 438 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969530 -3.5945218 -3.5943229 -3.5919150 -3.5867170 -3.5861474 -3.4737418 -3.4736032 -2.2206449 -2.2205565 -2.2200630 -2.2200517 -2.2199951 -2.2199668 -2.2199107 -2.2198828 -2.2189308 -2.2188957 -1.4123123 -1.4118089 -1.4113637 -1.4103463 -1.4094169 -1.4087077 -0.4752415 -0.4294135 0.0156260 0.0297427 0.0863570 0.0990216 0.1119793 0.1521229 0.1710075 0.2220554 0.2435566 0.2529985 0.2557731 0.2619260 0.3606069 0.3691995 0.3925749 0.4444957 0.5660545 0.6836290 0.7687883 0.7816991 0.8020291 0.8639844 0.8753970 0.9228099 0.9969544 1.0357870 1.0825895 1.1071530 1.1605730 1.2187713 1.2319233 1.2749627 1.3581974 1.3928819 1.4600740 1.5239691 1.5628448 1.5871883 1.6044906 1.6143437 1.6897905 1.7140146 1.7691262 1.7826228 1.8128034 1.8450900 1.8920271 1.9501278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1568.196 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 501.823 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.15385 0.30769 0.42857 439 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969530 -3.5945219 -3.5943229 -3.5919148 -3.5867168 -3.5861470 -3.4737415 -3.4736034 -2.2206450 -2.2205560 -2.2200661 -2.2200487 -2.2199801 -2.2199666 -2.2199032 -2.2198834 -2.2189281 -2.2188855 -1.4123132 -1.4118096 -1.4113652 -1.4103467 -1.4094113 -1.4087098 -0.4746300 -0.4300793 0.0149906 0.0277829 0.0903480 0.0978285 0.1114607 0.1523202 0.1709489 0.2223761 0.2436600 0.2534598 0.2557775 0.2617153 0.3666574 0.3703821 0.3853744 0.4488495 0.5599518 0.6779895 0.7677595 0.7827577 0.8203216 0.8537427 0.8748280 0.9119607 0.9932326 1.0398546 1.1011422 1.1262530 1.1599616 1.1945469 1.2205648 1.2621599 1.3746514 1.4166603 1.4629239 1.5083401 1.5560664 1.5860863 1.6122945 1.6328547 1.6844308 1.6983455 1.7520073 1.7778834 1.8083028 1.8534727 1.8933943 1.9537295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2108.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.580 147.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 516.331 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.863 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 3.6 K= 0.15385 0.30769 0.50000 440 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969527 -3.5945219 -3.5943237 -3.5919147 -3.5867165 -3.5861472 -3.4737415 -3.4736035 -2.2206427 -2.2205732 -2.2200718 -2.2200344 -2.2199762 -2.2199746 -2.2199074 -2.2198920 -2.2189476 -2.2188837 -1.4123135 -1.4118100 -1.4113658 -1.4103471 -1.4094095 -1.4087109 -0.4744073 -0.4303210 0.0147955 0.0270886 0.0922346 0.0969189 0.1112624 0.1523842 0.1709254 0.2224970 0.2436947 0.2536140 0.2557799 0.2616206 0.3692101 0.3732209 0.3800980 0.4502699 0.5580314 0.6756933 0.7673170 0.7833168 0.8359285 0.8402434 0.8788499 0.9040548 0.9922526 1.0394419 1.1183845 1.1311181 1.1629373 1.1760487 1.2202822 1.2514742 1.3857581 1.4312486 1.4629307 1.4928346 1.5539105 1.5790535 1.6154831 1.6652316 1.6784091 1.6793522 1.7570747 1.7796348 1.7897443 1.8398971 1.9268181 1.9452085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3058.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1747.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 562.547 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.410 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.15385 0.34615 0.00000 441 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968081 -3.5946562 -3.5941964 -3.5920630 -3.5866625 -3.5861978 -3.4737279 -3.4736122 -2.2206234 -2.2205293 -2.2200513 -2.2200499 -2.2199984 -2.2199765 -2.2198990 -2.2198742 -2.2189121 -2.2189063 -1.4123925 -1.4119741 -1.4112465 -1.4104161 -1.4093581 -1.4087306 -0.4702926 -0.4263724 0.0162075 0.0333590 0.0710801 0.1057833 0.1161991 0.1465251 0.1773994 0.2137431 0.2407503 0.2467549 0.2509659 0.2596426 0.3506012 0.3655140 0.3886189 0.4229574 0.6346667 0.6557819 0.7783545 0.7844760 0.8003739 0.8481497 0.8753666 0.9340519 0.9726398 1.0679802 1.0764253 1.0829270 1.2112722 1.2177437 1.2472575 1.3014896 1.3026431 1.4311615 1.4443939 1.4767018 1.5440654 1.5842151 1.6083531 1.6681084 1.6891588 1.6996394 1.7997934 1.8394516 1.8413717 1.8764332 1.9144562 1.9631367 1.9942114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1850.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 554.526 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.860 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.15385 0.34615 0.07143 442 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968088 -3.5946560 -3.5941964 -3.5920634 -3.5866627 -3.5861977 -3.4737278 -3.4736123 -2.2206240 -2.2205327 -2.2200615 -2.2200424 -2.2200127 -2.2199915 -2.2199010 -2.2198677 -2.2189102 -2.2188920 -1.4123933 -1.4119745 -1.4112471 -1.4104164 -1.4093561 -1.4087311 -0.4701283 -0.4265314 0.0157180 0.0322624 0.0725626 0.1057307 0.1161386 0.1466740 0.1773756 0.2138131 0.2406435 0.2469603 0.2509651 0.2596359 0.3498961 0.3663659 0.3906615 0.4227498 0.6237247 0.6646268 0.7729827 0.7818038 0.8062356 0.8464832 0.8757432 0.9418755 0.9697381 1.0572373 1.0732768 1.1041712 1.2016072 1.2113834 1.2534588 1.2741903 1.3417925 1.4079047 1.4533191 1.4798620 1.5590125 1.5721250 1.6065994 1.6777983 1.6920115 1.7035439 1.7818696 1.8070377 1.8708292 1.8833008 1.8936680 1.9702277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1668.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 391.532 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.15385 0.34615 0.14286 443 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968084 -3.5946562 -3.5941961 -3.5920633 -3.5866625 -3.5861971 -3.4737276 -3.4736125 -2.2206258 -2.2205316 -2.2200636 -2.2200331 -2.2200150 -2.2199835 -2.2198970 -2.2198622 -2.2188916 -2.2188831 -1.4123944 -1.4119755 -1.4112485 -1.4104172 -1.4093513 -1.4087320 -0.4696609 -0.4269839 0.0143827 0.0295450 0.0763604 0.1055770 0.1159465 0.1470837 0.1773168 0.2140302 0.2404084 0.2474298 0.2509602 0.2595958 0.3492077 0.3679984 0.3955543 0.4227160 0.6060990 0.6741878 0.7655901 0.7827162 0.8037847 0.8501782 0.8772040 0.9448070 0.9791043 1.0503189 1.0688034 1.1324860 1.1775493 1.2024197 1.2472419 1.2794889 1.3655992 1.3869495 1.4654476 1.4847402 1.5469583 1.5776490 1.6313433 1.6734835 1.6939831 1.7142554 1.7490478 1.7975579 1.8369303 1.8677646 1.9376938 1.9557233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1112.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 276.506 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.207 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.15385 0.34615 0.21429 444 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968083 -3.5946560 -3.5941956 -3.5920636 -3.5866636 -3.5861967 -3.4737273 -3.4736128 -2.2206248 -2.2205299 -2.2200601 -2.2200304 -2.2200134 -2.2199747 -2.2198976 -2.2198682 -2.2188955 -2.2188893 -1.4123961 -1.4119769 -1.4112505 -1.4104180 -1.4093444 -1.4087339 -0.4689663 -0.4276573 0.0125536 0.0262157 0.0812497 0.1053148 0.1155990 0.1476439 0.1772288 0.2143906 0.2401776 0.2478810 0.2509533 0.2594679 0.3503749 0.3695864 0.3996596 0.4248824 0.5883208 0.6752391 0.7665245 0.7849272 0.7952772 0.8554791 0.8783472 0.9377480 1.0071769 1.0492003 1.0637079 1.1382393 1.1655165 1.2012347 1.2380119 1.2887689 1.3396634 1.4125971 1.4650508 1.5012954 1.5419705 1.5862528 1.6513148 1.6676802 1.6913877 1.7076732 1.7471590 1.7655857 1.8294342 1.8481198 1.9341264 1.9657589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1622.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 529.430 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.15385 0.34615 0.28571 445 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968087 -3.5946565 -3.5941956 -3.5920634 -3.5866636 -3.5861977 -3.4737270 -3.4736131 -2.2206236 -2.2205389 -2.2200720 -2.2200367 -2.2200203 -2.2199747 -2.2199056 -2.2198710 -2.2189067 -2.2189028 -1.4123980 -1.4119788 -1.4112531 -1.4104189 -1.4093368 -1.4087360 -0.4681663 -0.4284345 0.0106786 0.0229962 0.0862451 0.1049288 0.1150990 0.1482187 0.1771294 0.2148531 0.2400160 0.2481351 0.2509459 0.2592523 0.3540180 0.3710156 0.3996069 0.4308316 0.5721267 0.6688602 0.7689118 0.7842002 0.7992286 0.8564297 0.8736433 0.9379547 1.0361693 1.0462291 1.0651784 1.1219235 1.1638742 1.2069748 1.2385992 1.2705417 1.3481607 1.4026649 1.4778624 1.5230862 1.5586672 1.5895828 1.6218189 1.6636771 1.7062476 1.7138191 1.7343547 1.7573673 1.8103884 1.8362437 1.9212054 1.9798133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1555.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 523.857 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.15385 0.34615 0.35714 446 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968090 -3.5946566 -3.5941957 -3.5920631 -3.5866632 -3.5861978 -3.4737268 -3.4736134 -2.2206207 -2.2205536 -2.2200631 -2.2200424 -2.2199973 -2.2199817 -2.2199004 -2.2198824 -2.2189165 -2.2188813 -1.4123996 -1.4119803 -1.4112553 -1.4104197 -1.4093296 -1.4087378 -0.4674164 -0.4291646 0.0091488 0.0203342 0.0906715 0.1043891 0.1145154 0.1486981 0.1770419 0.2153349 0.2399314 0.2481663 0.2509400 0.2590035 0.3596940 0.3721989 0.3961906 0.4381781 0.5590785 0.6601951 0.7661437 0.7842660 0.8140907 0.8524550 0.8702754 0.9367332 1.0403409 1.0594915 1.0725605 1.1222364 1.1558986 1.2043579 1.2185450 1.2766838 1.3525751 1.4026826 1.4843373 1.5349108 1.5716279 1.5903949 1.6189481 1.6564945 1.6936515 1.7111758 1.7348428 1.7620436 1.8043663 1.8245278 1.9004339 1.9870493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2467.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1762.601 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 560.828 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.860 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.1, HORB = 0.0, DIAG = 1.2 K= 0.15385 0.34615 0.42857 447 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968086 -3.5946571 -3.5941950 -3.5920629 -3.5866635 -3.5861971 -3.4737266 -3.4736135 -2.2206159 -2.2205460 -2.2200565 -2.2200377 -2.2199797 -2.2199741 -2.2198976 -2.2198811 -2.2189151 -2.2188843 -1.4124007 -1.4119813 -1.4112568 -1.4104202 -1.4093245 -1.4087390 -0.4668792 -0.4296882 0.0081889 0.0185643 0.0939334 0.1037417 0.1140165 0.1490086 0.1769806 0.2157075 0.2399002 0.2480790 0.2509384 0.2588164 0.3659340 0.3728643 0.3916841 0.4437520 0.5506519 0.6532930 0.7634779 0.7849495 0.8270698 0.8448395 0.8783256 0.9248629 1.0393778 1.0688774 1.0853648 1.1350303 1.1486772 1.1889383 1.2046021 1.2777492 1.3573158 1.4245267 1.4733971 1.5210538 1.5784932 1.6007265 1.6310085 1.6567969 1.6931618 1.7143545 1.7321697 1.7411225 1.7825174 1.8555110 1.8750540 1.9778855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1777.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 456.572 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.15385 0.34615 0.50000 448 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968090 -3.5946567 -3.5941946 -3.5920633 -3.5866640 -3.5861965 -3.4737265 -3.4736136 -2.2206296 -2.2205445 -2.2200472 -2.2200424 -2.2199926 -2.2199694 -2.2198918 -2.2198739 -2.2189203 -2.2188904 -1.4124012 -1.4119817 -1.4112573 -1.4104205 -1.4093224 -1.4087394 -0.4666835 -0.4298793 0.0078668 0.0179397 0.0952214 0.1033787 0.1138170 0.1491144 0.1769609 0.2158497 0.2398937 0.2480241 0.2509349 0.2587421 0.3693920 0.3727665 0.3892282 0.4457794 0.5477613 0.6506812 0.7626169 0.7851877 0.8324708 0.8404233 0.8888350 0.9128455 1.0398684 1.0690038 1.0997610 1.1278270 1.1557003 1.1775151 1.2045747 1.2701306 1.3690563 1.4285684 1.4773339 1.5014841 1.5867249 1.5997631 1.6417751 1.6564149 1.6950252 1.7136233 1.7301610 1.7437830 1.7672894 1.8379084 1.9048180 1.9577996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1616.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 516.243 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.793 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 0.15385 0.38462 0.00000 449 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5966297 -3.5949864 -3.5938733 -3.5922455 -3.5866069 -3.5862522 -3.4737122 -3.4736239 -2.2206066 -2.2205387 -2.2200627 -2.2200403 -2.2200245 -2.2200225 -2.2199009 -2.2198938 -2.2189102 -2.2189058 -1.4124539 -1.4121300 -1.4111348 -1.4104995 -1.4092638 -1.4087785 -0.4620507 -0.4279648 0.0108046 0.0219290 0.0817784 0.1103673 0.1184980 0.1421660 0.1833554 0.2074848 0.2388147 0.2445783 0.2467228 0.2563717 0.3451339 0.3607832 0.3886307 0.4197024 0.6383210 0.6556533 0.7722142 0.7899801 0.7908896 0.8387282 0.8877512 0.9317262 0.9697966 1.0443030 1.0973182 1.1161620 1.2149939 1.2432752 1.2615698 1.3018511 1.3141870 1.4258612 1.4431483 1.4527298 1.5569318 1.5635204 1.6237087 1.6788731 1.6952255 1.7035395 1.7804081 1.8205438 1.8275009 1.9101324 1.9438603 1.9698608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1602.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 390.055 Mflops Seclr4(Backtransform (CPU)) : 0.070 135.866 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.15385 0.38462 0.07143 450 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966293 -3.5949866 -3.5938732 -3.5922450 -3.5866068 -3.5862516 -3.4737121 -3.4736239 -2.2206005 -2.2205359 -2.2200576 -2.2200416 -2.2200248 -2.2200083 -2.2199019 -2.2198745 -2.2189072 -2.2188860 -1.4124541 -1.4121304 -1.4111353 -1.4104997 -1.4092621 -1.4087787 -0.4619124 -0.4280756 0.0102960 0.0211265 0.0828242 0.1102660 0.1185341 0.1423699 0.1833347 0.2075855 0.2386470 0.2446298 0.2467160 0.2563287 0.3450362 0.3623938 0.3899187 0.4195997 0.6269500 0.6624246 0.7667236 0.7890838 0.7996616 0.8373009 0.8817207 0.9407108 0.9657234 1.0539487 1.0948555 1.1201120 1.2096693 1.2345983 1.2606134 1.2802027 1.3521133 1.4003294 1.4340451 1.4869697 1.5517609 1.5756515 1.6126147 1.6751130 1.6872038 1.7259067 1.7544075 1.8038291 1.8707969 1.8912741 1.9285146 1.9799921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1602.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 496.433 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.532 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.15385 0.38462 0.14286 451 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966289 -3.5949871 -3.5938729 -3.5922453 -3.5866065 -3.5862513 -3.4737119 -3.4736241 -2.2206057 -2.2205335 -2.2200641 -2.2200469 -2.2200198 -2.2200081 -2.2198995 -2.2198626 -2.2188909 -2.2188856 -1.4124554 -1.4121315 -1.4111366 -1.4105004 -1.4092579 -1.4087787 -0.4615196 -0.4283912 0.0088925 0.0190124 0.0856172 0.1099883 0.1186018 0.1429257 0.1832706 0.2078754 0.2382336 0.2446737 0.2467038 0.2561836 0.3457733 0.3658142 0.3935933 0.4195775 0.6085705 0.6656188 0.7647497 0.7897726 0.8034397 0.8394751 0.8752847 0.9345924 0.9848228 1.0703665 1.0882117 1.1316468 1.1923454 1.2206809 1.2395502 1.2924880 1.3585206 1.3949133 1.4506124 1.4976903 1.5559716 1.5952456 1.6048036 1.6675972 1.6880862 1.7047343 1.7513806 1.7992359 1.8533188 1.9145625 1.9222703 1.9665124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1399.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 471.190 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.15385 0.38462 0.21429 452 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966289 -3.5949863 -3.5938727 -3.5922450 -3.5866070 -3.5862507 -3.4737117 -3.4736243 -2.2205937 -2.2205308 -2.2200611 -2.2200392 -2.2200176 -2.2199899 -2.2198990 -2.2198644 -2.2188932 -2.2188820 -1.4124571 -1.4121330 -1.4111383 -1.4105013 -1.4092518 -1.4087794 -0.4609366 -0.4288629 0.0069323 0.0162258 0.0893763 0.1096135 0.1186170 0.1436941 0.1831840 0.2083321 0.2377611 0.2445148 0.2467101 0.2559559 0.3485523 0.3691517 0.3983052 0.4207768 0.5896550 0.6595942 0.7694847 0.7890426 0.8017541 0.8455552 0.8717315 0.9268839 1.0185101 1.0770131 1.0828171 1.1421168 1.1722247 1.2089085 1.2321414 1.2871554 1.3457918 1.4203240 1.4744034 1.4875285 1.5721383 1.5842782 1.6359732 1.6601254 1.6796124 1.6927941 1.7413577 1.7833567 1.8410959 1.8978153 1.9313782 1.9799556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1417.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 472.566 Mflops Seclr4(Backtransform (CPU)) : 0.020 469.106 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.15385 0.38462 0.28571 453 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966294 -3.5949862 -3.5938726 -3.5922450 -3.5866070 -3.5862519 -3.4737115 -3.4736246 -2.2205924 -2.2205313 -2.2200562 -2.2200440 -2.2200236 -2.2199904 -2.2199030 -2.2198755 -2.2189009 -2.2188875 -1.4124593 -1.4121349 -1.4111406 -1.4105022 -1.4092453 -1.4087801 -0.4602668 -0.4294099 0.0048698 0.0133839 0.0932993 0.1092125 0.1185027 0.1444982 0.1830877 0.2088837 0.2373419 0.2441019 0.2467224 0.2556963 0.3534587 0.3717480 0.4010153 0.4250969 0.5719651 0.6486904 0.7694170 0.7862850 0.8115494 0.8463847 0.8678276 0.9327686 1.0517036 1.0647244 1.0887617 1.1359720 1.1628763 1.2023909 1.2428964 1.2569494 1.3632308 1.4096313 1.4940865 1.5001878 1.5728872 1.5903673 1.6204673 1.6729674 1.6918303 1.7082023 1.7172083 1.7631755 1.8275942 1.8683885 1.9303453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.2 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1529.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 504.552 Mflops Seclr4(Backtransform (CPU)) : 0.020 467.799 Mflops TIME HAMILT (CPU) = 1.1, HNS = 3.1, HORB = 0.0, DIAG = 1.3 K= 0.15385 0.38462 0.35714 454 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966293 -3.5949871 -3.5938720 -3.5922458 -3.5866064 -3.5862515 -3.4737113 -3.4736248 -2.2205892 -2.2205473 -2.2200624 -2.2200423 -2.2199899 -2.2199752 -2.2198935 -2.2198797 -2.2188988 -2.2188729 -1.4124612 -1.4121366 -1.4111426 -1.4105032 -1.4092389 -1.4087803 -0.4596402 -0.4299264 0.0031308 0.0109663 0.0967376 0.1088284 0.1182662 0.1451832 0.1829968 0.2094292 0.2370395 0.2435603 0.2467353 0.2554779 0.3596088 0.3735693 0.4005804 0.4319863 0.5571177 0.6376404 0.7642398 0.7850406 0.8246416 0.8429845 0.8710259 0.9408568 1.0513639 1.0792351 1.0912699 1.1372176 1.1475733 1.1978338 1.2280954 1.2712322 1.3584256 1.4114906 1.4874064 1.5221778 1.5753764 1.5894637 1.6211063 1.6749714 1.6908931 1.7070122 1.7326613 1.7674319 1.8099116 1.8357043 1.9169174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2426.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1137.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 287.175 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 0.15385 0.38462 0.42857 455 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5966293 -3.5949866 -3.5938713 -3.5922455 -3.5866067 -3.5862506 -3.4737111 -3.4736249 -2.2205881 -2.2205467 -2.2200535 -2.2200361 -2.2199886 -2.2199807 -2.2198810 -2.2198751 -2.2189050 -2.2188797 -1.4124624 -1.4121377 -1.4111436 -1.4105038 -1.4092345 -1.4087809 -0.4591919 -0.4302983 0.0020023 0.0093400 0.0991474 0.1085085 0.1180069 0.1456365 0.1829424 0.2098390 0.2368646 0.2430960 0.2467467 0.2553426 0.3652387 0.3745677 0.3987799 0.4380701 0.5469879 0.6295948 0.7604164 0.7835627 0.8287492 0.8417085 0.8869832 0.9355431 1.0549839 1.0850106 1.0913800 1.1278078 1.1569028 1.1945816 1.2096220 1.2929899 1.3428229 1.4234784 1.4763941 1.5267241 1.5814171 1.5898752 1.6229637 1.6686816 1.6986959 1.7220512 1.7327631 1.7620905 1.8018539 1.8440807 1.8814422 1.9719682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 749.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.010 162.597 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 3.6 K= 0.15385 0.38462 0.50000 456 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5966294 -3.5949871 -3.5938713 -3.5922456 -3.5866076 -3.5862505 -3.4737111 -3.4736249 -2.2205921 -2.2205487 -2.2200440 -2.2200439 -2.2199861 -2.2199750 -2.2198897 -2.2198762 -2.2189032 -2.2188826 -1.4124628 -1.4121381 -1.4111443 -1.4105039 -1.4092330 -1.4087810 -0.4590291 -0.4304346 0.0016157 0.0087647 0.1000329 0.1083687 0.1178896 0.1457922 0.1829231 0.2099880 0.2368014 0.2429110 0.2467467 0.2552932 0.3677207 0.3747979 0.3977816 0.4404668 0.5433499 0.6266446 0.7591710 0.7827796 0.8285147 0.8418543 0.9027175 0.9232564 1.0670721 1.0783102 1.0896812 1.1202077 1.1698125 1.1936686 1.2015379 1.2931253 1.3481613 1.4153103 1.4909477 1.5111253 1.5862257 1.5906048 1.6311631 1.6546789 1.7119436 1.7218947 1.7488828 1.7491576 1.7901948 1.8508190 1.8836610 1.9436628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1348.127 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 774.456 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.990 162.316 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.6 K= 0.15385 0.42308 0.00000 457 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5964173 -3.5953074 -3.5935574 -3.5924584 -3.5865482 -3.5863088 -3.4736962 -3.4736367 -2.2205653 -2.2205347 -2.2200563 -2.2200446 -2.2200298 -2.2200111 -2.2198992 -2.2198924 -2.2189018 -2.2189012 -1.4124841 -1.4122631 -1.4110212 -1.4105914 -1.4091689 -1.4088381 -0.4540900 -0.4307762 0.0064882 0.0130450 0.0926422 0.1131877 0.1210646 0.1374505 0.1886711 0.2024351 0.2378174 0.2423635 0.2437053 0.2523008 0.3422787 0.3538570 0.3927585 0.4153585 0.6426373 0.6557325 0.7654580 0.7797477 0.7992694 0.8306202 0.9044527 0.9298714 0.9616568 1.0158429 1.1137292 1.1490386 1.2278829 1.2709152 1.2758585 1.3126526 1.3264857 1.4121479 1.4304164 1.4377056 1.5089327 1.5515630 1.6501456 1.6895244 1.7034279 1.7233797 1.7754668 1.8112178 1.8466152 1.9031803 1.9652721 1.9726808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.7 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1075.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 331.543 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.516 Mflops TIME HAMILT (CPU) = 1.9, HNS = 3.0, HORB = 0.0, DIAG = 1.9 K= 0.15385 0.42308 0.07143 458 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964171 -3.5953080 -3.5935576 -3.5924582 -3.5865483 -3.5863086 -3.4736962 -3.4736367 -2.2205626 -2.2205332 -2.2200616 -2.2200512 -2.2200284 -2.2200231 -2.2199024 -2.2198785 -2.2189029 -2.2188865 -1.4124843 -1.4122637 -1.4110216 -1.4105917 -1.4091677 -1.4088382 -0.4539827 -0.4308384 0.0059632 0.0123726 0.0933620 0.1130212 0.1212544 0.1377249 0.1886517 0.2025420 0.2375893 0.2422811 0.2437084 0.2522379 0.3427327 0.3557166 0.3935974 0.4154303 0.6320165 0.6587066 0.7633760 0.7870121 0.8007968 0.8296486 0.8909843 0.9343264 0.9646839 1.0317114 1.1111431 1.1484450 1.2265672 1.2528136 1.2713075 1.3030519 1.3588613 1.3884719 1.4203668 1.4795420 1.5069011 1.5554210 1.6492540 1.6579792 1.7154141 1.7242754 1.7657250 1.8268230 1.8572300 1.8961494 1.9441797 1.9765007 1.9953263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1093.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 353.867 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.840 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.15385 0.42308 0.14286 459 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964167 -3.5953081 -3.5935575 -3.5924578 -3.5865477 -3.5863081 -3.4736961 -3.4736368 -2.2205626 -2.2205305 -2.2200557 -2.2200482 -2.2200218 -2.2200125 -2.2198960 -2.2198644 -2.2188857 -2.2188751 -1.4124857 -1.4122650 -1.4110227 -1.4105922 -1.4091639 -1.4088374 -0.4536782 -0.4310155 0.0045113 0.0105577 0.0952998 0.1126045 0.1217333 0.1384776 0.1886044 0.2028520 0.2370143 0.2419590 0.2437430 0.2520729 0.3447227 0.3601555 0.3961108 0.4157936 0.6139164 0.6549276 0.7672582 0.7921988 0.8057335 0.8304478 0.8768710 0.9193766 0.9943014 1.0610133 1.1038671 1.1462839 1.2177167 1.2250903 1.2535572 1.3146019 1.3537830 1.3930364 1.4434735 1.4921337 1.5196619 1.5721376 1.6238568 1.6508469 1.6859012 1.7255537 1.7896132 1.8121842 1.8687075 1.9007268 1.9392247 1.9646580 1.9887629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1740.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 830.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 225.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.273 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.15385 0.42308 0.21429 460 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964170 -3.5953081 -3.5935572 -3.5924579 -3.5865486 -3.5863088 -3.4736960 -3.4736370 -2.2205712 -2.2205271 -2.2200497 -2.2200477 -2.2200225 -2.2200068 -2.2199028 -2.2198702 -2.2188971 -2.2188885 -1.4124876 -1.4122669 -1.4110245 -1.4105934 -1.4091592 -1.4088371 -0.4532277 -0.4312822 0.0024684 0.0080810 0.0979156 0.1121053 0.1223161 0.1395179 0.1885379 0.2033192 0.2363010 0.2413148 0.2437978 0.2518555 0.3487918 0.3652443 0.3999328 0.4170250 0.5946431 0.6435244 0.7735113 0.7902099 0.8110820 0.8364268 0.8693219 0.9110332 1.0308546 1.0880712 1.0926107 1.1422415 1.1854817 1.2194351 1.2415902 1.3015612 1.3588074 1.4164863 1.4686718 1.4797533 1.5354502 1.5811563 1.6259575 1.6418180 1.6723694 1.7282500 1.7728984 1.8071135 1.8482254 1.9283412 1.9424874 1.9654082 1.9797341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2426.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1255.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 433.327 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.15385 0.42308 0.28571 461 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964170 -3.5953085 -3.5935567 -3.5924580 -3.5865484 -3.5863082 -3.4736958 -3.4736371 -2.2205720 -2.2205320 -2.2200516 -2.2200406 -2.2200142 -2.2199991 -2.2198891 -2.2198751 -2.2188908 -2.2188808 -1.4124897 -1.4122687 -1.4110263 -1.4105945 -1.4091534 -1.4088363 -0.4527114 -0.4315940 0.0002930 0.0054819 0.1006150 0.1116483 0.1228563 0.1406143 0.1884646 0.2038731 0.2356348 0.2404613 0.2438514 0.2516582 0.3545449 0.3696107 0.4035304 0.4204074 0.5762393 0.6294986 0.7710362 0.7865431 0.8228443 0.8385612 0.8674553 0.9195288 1.0651323 1.0760595 1.1041167 1.1394147 1.1600713 1.2103581 1.2437349 1.2815973 1.3824621 1.4134231 1.4734174 1.4939017 1.5335558 1.5683605 1.6333762 1.6642053 1.6850375 1.7337387 1.7411062 1.7888862 1.8370948 1.9088616 1.9506901 1.9766105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3058.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1595.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 689.318 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.207 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.15385 0.42308 0.35714 462 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964173 -3.5953086 -3.5935564 -3.5924588 -3.5865480 -3.5863086 -3.4736957 -3.4736373 -2.2205719 -2.2205460 -2.2200525 -2.2200443 -2.2200159 -2.2199851 -2.2198976 -2.2198798 -2.2188964 -2.2188803 -1.4124920 -1.4122704 -1.4110280 -1.4105955 -1.4091485 -1.4088356 -0.4522304 -0.4318916 -0.0015738 0.0032321 0.1029011 0.1112914 0.1232636 0.1415510 0.1884039 0.2044013 0.2351076 0.2395896 0.2438845 0.2515164 0.3607913 0.3726961 0.4052979 0.4262773 0.5604728 0.6166174 0.7643419 0.7824924 0.8302063 0.8391992 0.8778927 0.9352012 1.0552575 1.0896344 1.1051192 1.1330516 1.1526948 1.2077321 1.2477350 1.2797662 1.3740050 1.4168217 1.4788162 1.4988125 1.5360503 1.5567240 1.6426776 1.6656698 1.7084550 1.7399977 1.7473525 1.7747175 1.8225312 1.8800616 1.9378534 1.9794182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2436.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.520 145.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 477.812 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.255 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 3.6 K= 0.15385 0.42308 0.42857 463 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964175 -3.5953086 -3.5935560 -3.5924590 -3.5865483 -3.5863075 -3.4736956 -3.4736374 -2.2205797 -2.2205553 -2.2200515 -2.2200376 -2.2199928 -2.2199896 -2.2198906 -2.2198747 -2.2189035 -2.2188753 -1.4124934 -1.4122716 -1.4110291 -1.4105961 -1.4091446 -1.4088352 -0.4518872 -0.4321077 -0.0028062 0.0017080 0.1044235 0.1110612 0.1235068 0.1421730 0.1883686 0.2047888 0.2347829 0.2389421 0.2439013 0.2514370 0.3658150 0.3744401 0.4057167 0.4320163 0.5494630 0.6075473 0.7595369 0.7784227 0.8296518 0.8409481 0.8998688 0.9412598 1.0477853 1.0861905 1.0963358 1.1234442 1.1750660 1.2109499 1.2363665 1.3024632 1.3464976 1.4140674 1.4831927 1.5129015 1.5421232 1.5467115 1.6258889 1.6737966 1.7098274 1.7574338 1.7727889 1.7824497 1.8169789 1.8604414 1.9021584 1.9494035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2426.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1654.520 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 505.548 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.15385 0.42308 0.50000 464 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5964174 -3.5953088 -3.5935559 -3.5924587 -3.5865486 -3.5863077 -3.4736955 -3.4736374 -2.2205772 -2.2205516 -2.2200401 -2.2200349 -2.2199901 -2.2199891 -2.2198782 -2.2198730 -2.2188989 -2.2188823 -1.4124939 -1.4122722 -1.4110292 -1.4105963 -1.4091432 -1.4088350 -0.4517626 -0.4321870 -0.0032337 0.0011681 0.1049604 0.1109800 0.1235854 0.1423897 0.1883564 0.2049297 0.2346693 0.2386987 0.2439057 0.2514126 0.3677904 0.3749744 0.4057406 0.4343970 0.5454375 0.6042577 0.7579131 0.7766828 0.8291136 0.8413450 0.9177733 0.9334100 1.0604063 1.0632012 1.0955585 1.1221485 1.1907722 1.2163838 1.2236829 1.3175440 1.3348528 1.4007859 1.4998041 1.5188555 1.5344036 1.5422715 1.6324957 1.6503622 1.7351173 1.7585809 1.7708504 1.7911068 1.8248198 1.8630694 1.8834705 1.9202940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2406.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1093.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 265.889 Mflops Seclr4(Backtransform (CPU)) : 0.020 468.923 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 0.15385 0.46154 0.00000 465 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5961746 -3.5956162 -3.5932534 -3.5926998 -3.5864884 -3.5863677 -3.4736805 -3.4736505 -2.2205387 -2.2205205 -2.2200537 -2.2200493 -2.2200352 -2.2200336 -2.2198979 -2.2198919 -2.2188986 -2.2188974 -1.4124805 -1.4123684 -1.4109078 -1.4106913 -1.4090765 -1.4089089 -0.4467251 -0.4348814 0.0040807 0.0070921 0.1024305 0.1132544 0.1240408 0.1324542 0.1928443 0.1987391 0.2377931 0.2403249 0.2427889 0.2479809 0.3418491 0.3478232 0.3983401 0.4101181 0.6473254 0.6545873 0.7625474 0.7707545 0.8076352 0.8231614 0.9209070 0.9293267 0.9576341 0.9892473 1.1284632 1.1527035 1.2664532 1.2893364 1.2894849 1.3292512 1.3309465 1.3944925 1.4280918 1.4290984 1.4598007 1.5142509 1.6793555 1.7007832 1.7334076 1.7349416 1.7607436 1.8285040 1.8560888 1.8780546 1.9476362 1.9688278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1075.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 283.353 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.255 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.15385 0.46154 0.07143 466 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5961752 -3.5956160 -3.5932538 -3.5926999 -3.5864884 -3.5863680 -3.4736805 -3.4736505 -2.2205497 -2.2205248 -2.2200633 -2.2200552 -2.2200384 -2.2200250 -2.2199010 -2.2198961 -2.2189058 -2.2189003 -1.4124810 -1.4123689 -1.4109084 -1.4106917 -1.4090756 -1.4089086 -0.4466538 -0.4348956 0.0035375 0.0064871 0.1028347 0.1131280 0.1243526 0.1328024 0.1928409 0.1988212 0.2375278 0.2401218 0.2428210 0.2479363 0.3428062 0.3495452 0.3989435 0.4103754 0.6385898 0.6530170 0.7644675 0.7779703 0.8082966 0.8227831 0.9013726 0.9236122 0.9729993 1.0087056 1.1258295 1.1505179 1.2608562 1.2688155 1.2847978 1.3279359 1.3545016 1.3787932 1.4207058 1.4560340 1.4707581 1.5194641 1.6576932 1.6779038 1.7246891 1.7568262 1.7760564 1.8419062 1.8512112 1.8780856 1.9362481 1.9628966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1497.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1123.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 204.801 Mflops Seclr4(Backtransform (CPU)) : 0.100 93.521 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.8 K= 0.15385 0.46154 0.14286 467 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5961752 -3.5956160 -3.5932535 -3.5926996 -3.5864872 -3.5863670 -3.4736804 -3.4736506 -2.2205505 -2.2205229 -2.2200626 -2.2200441 -2.2200239 -2.2200230 -2.2198880 -2.2198717 -2.2188774 -2.2188677 -1.4124821 -1.4123703 -1.4109093 -1.4106923 -1.4090726 -1.4089070 -0.4464518 -0.4349375 0.0020371 0.0048331 0.1039140 0.1128300 0.1251863 0.1337611 0.1928457 0.1990645 0.2368439 0.2395300 0.2428964 0.2478371 0.3458728 0.3540058 0.4007749 0.4112174 0.6218797 0.6432814 0.7727308 0.7876194 0.8115195 0.8236668 0.8822296 0.9043333 1.0074516 1.0424271 1.1185248 1.1444589 1.2282003 1.2472860 1.2775838 1.3417129 1.3580138 1.3785313 1.4369659 1.4581053 1.5036904 1.5420396 1.6200667 1.6414098 1.7229526 1.7662092 1.8109501 1.8211253 1.8653497 1.8844915 1.9202784 1.9647510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1365.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1053.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 313.038 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.1, HNS = 3.0, HORB = 0.0, DIAG = 2.0 K= 0.15385 0.46154 0.21429 468 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5961750 -3.5956168 -3.5932536 -3.5927003 -3.5864888 -3.5863677 -3.4736804 -3.4736507 -2.2205602 -2.2205369 -2.2200661 -2.2200554 -2.2200255 -2.2200176 -2.2198909 -2.2198837 -2.2188984 -2.2188892 -1.4124843 -1.4123723 -1.4109111 -1.4106939 -1.4090688 -1.4089057 -0.4461547 -0.4350032 -0.0000750 0.0025347 0.1053319 0.1124897 0.1263096 0.1350834 0.1928537 0.1994208 0.2359463 0.2386159 0.2429672 0.2477223 0.3509220 0.3597994 0.4037447 0.4129095 0.6030651 0.6281828 0.7785663 0.7885136 0.8193253 0.8298685 0.8720803 0.8948127 1.0448614 1.0763820 1.1071794 1.1358560 1.1925484 1.2193644 1.2782608 1.3302204 1.3756148 1.4002211 1.4422709 1.4627483 1.5202664 1.5623167 1.6039455 1.6225195 1.7224587 1.7686304 1.7859028 1.8346160 1.8467486 1.9063433 1.9290539 1.9727199 1.9934136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2416.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 979.641 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 303.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.15385 0.46154 0.28571 469 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5961749 -3.5956168 -3.5932534 -3.5927001 -3.5864881 -3.5863672 -3.4736803 -3.4736507 -2.2205605 -2.2205380 -2.2200553 -2.2200524 -2.2200132 -2.2199951 -2.2198902 -2.2198784 -2.2188905 -2.2188810 -1.4124865 -1.4123743 -1.4109125 -1.4106949 -1.4090643 -1.4089036 -0.4458162 -0.4350840 -0.0023367 0.0000870 0.1067445 0.1122060 0.1274911 0.1364824 0.1928769 0.1998402 0.2350640 0.2375758 0.2430209 0.2476382 0.3571410 0.3654976 0.4072795 0.4160674 0.5847096 0.6119978 0.7743838 0.7837941 0.8298243 0.8347635 0.8738393 0.9031332 1.0775079 1.0912879 1.1004117 1.1268798 1.1670923 1.1994949 1.2812026 1.3168069 1.4023733 1.4089781 1.4388405 1.4765153 1.5071875 1.5375402 1.6300925 1.6619185 1.7049577 1.7467300 1.7781753 1.8183944 1.8590420 1.9115482 1.9323307 1.9795170 1.9912997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1762.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 711.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 217.413 Mflops Seclr4(Backtransform (CPU)) : 0.040 241.652 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.9 K= 0.15385 0.46154 0.35714 470 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5961755 -3.5956167 -3.5932534 -3.5927004 -3.5864881 -3.5863678 -3.4736802 -3.4736508 -2.2205609 -2.2205482 -2.2200575 -2.2200557 -2.2200275 -2.2200005 -2.2198940 -2.2198844 -2.2188970 -2.2188910 -1.4124887 -1.4123763 -1.4109141 -1.4106961 -1.4090604 -1.4089019 -0.4455030 -0.4351651 -0.0042979 -0.0020469 0.1078904 0.1120044 0.1285063 0.1376733 0.1929013 0.2002370 0.2343374 0.2366138 0.2430526 0.2475790 0.3631805 0.3699623 0.4103553 0.4209119 0.5688395 0.5976977 0.7668159 0.7772305 0.8327138 0.8378236 0.8907088 0.9224753 1.0659299 1.0946946 1.1006993 1.1195504 1.1686636 1.2038856 1.2817718 1.3084343 1.3911731 1.4208501 1.4471493 1.4851946 1.5000923 1.5149497 1.6665203 1.6753985 1.7069938 1.7221529 1.7940233 1.8134417 1.8586558 1.9009020 1.9341864 1.9604682 1.9770378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1213.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 727.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.020 160.704 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.967 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 3.7 K= 0.15385 0.46154 0.42857 471 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5961757 -3.5956169 -3.5932528 -3.5927005 -3.5864879 -3.5863663 -3.4736801 -3.4736508 -2.2205641 -2.2205462 -2.2200560 -2.2200449 -2.2200045 -2.2199804 -2.2198897 -2.2198788 -2.2188803 -2.2188744 -1.4124900 -1.4123775 -1.4109150 -1.4106967 -1.4090572 -1.4089002 -0.4452806 -0.4352265 -0.0056082 -0.0034936 0.1086256 0.1118897 0.1291908 0.1384633 0.1929254 0.2005212 0.2338706 0.2359461 0.2430740 0.2475514 0.3675689 0.3726716 0.4124980 0.4257029 0.5577148 0.5877242 0.7612602 0.7716550 0.8324143 0.8390562 0.9147381 0.9389522 1.0474182 1.0711704 1.1013284 1.1168464 1.1936304 1.2213008 1.2729330 1.3083584 1.3728206 1.4084722 1.4571501 1.4899713 1.5008401 1.5261385 1.6367114 1.6645046 1.7294416 1.7727469 1.8052763 1.8199324 1.8467226 1.8873045 1.9193143 1.9261706 1.9652196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1203.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 784.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 185.100 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.630 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 3.2 K= 0.15385 0.46154 0.50000 472 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5961756 -3.5956164 -3.5932531 -3.5927000 -3.5864882 -3.5863669 -3.4736801 -3.4736508 -2.2205567 -2.2205386 -2.2200432 -2.2200409 -2.2199923 -2.2199851 -2.2198764 -2.2198686 -2.2188917 -2.2188781 -1.4124905 -1.4123778 -1.4109152 -1.4106967 -1.4090561 -1.4089000 -0.4452002 -0.4352494 -0.0060667 -0.0040053 0.1088795 0.1118521 0.1294308 0.1387394 0.1929360 0.2006248 0.2337068 0.2357020 0.2430790 0.2475426 0.3691695 0.3735575 0.4133146 0.4277289 0.5536438 0.5841103 0.7593107 0.7695033 0.8322498 0.8392759 0.9313618 0.9402322 1.0484260 1.0502054 1.1007994 1.1159475 1.2105212 1.2294291 1.2641590 1.3092518 1.3692741 1.3938927 1.4635165 1.4824699 1.5206626 1.5274667 1.6302343 1.6410220 1.7595100 1.7957467 1.8040526 1.8249563 1.8451868 1.8812025 1.8951072 1.9088631 1.9659487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1491.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1052.679 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 358.808 Mflops Seclr4(Backtransform (CPU)) : 0.040 233.146 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.15385 0.50000 0.00000 473 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5959065 -3.5959065 -3.5929658 -3.5929658 -3.5864277 -3.5864277 -3.4736652 -3.4736652 -2.2205286 -2.2205286 -2.2200422 -2.2200422 -2.2200328 -2.2200328 -2.2198942 -2.2198942 -2.2188980 -2.2188980 -1.4124416 -1.4124416 -1.4107972 -1.4107972 -1.4089891 -1.4089891 -0.4402452 -0.4402452 0.0041575 0.0041575 0.1096980 0.1096980 0.1277771 0.1277771 0.1959084 0.1959084 0.2386878 0.2386878 0.2444305 0.2444305 0.3437300 0.3437300 0.4043103 0.4043103 0.6516275 0.6516275 0.7645274 0.7645274 0.8156201 0.8156201 0.9287103 0.9287103 0.9672828 0.9672828 1.1421910 1.1421910 1.2927830 1.2927830 1.3113800 1.3113800 1.3593760 1.3593760 1.4279970 1.4279970 1.4700951 1.4700951 1.6976164 1.6976164 1.7418760 1.7418760 1.7918487 1.7918487 1.8686652 1.8686652 1.9531246 1.9531246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1348.127 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 758.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 196.488 Mflops Seclr4(Backtransform (CPU)) : 0.140 67.366 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 3.2 K= 0.15385 0.50000 0.07143 474 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959066 -3.5959066 -3.5929663 -3.5929663 -3.5864280 -3.5864280 -3.4736652 -3.4736652 -2.2205293 -2.2205293 -2.2200518 -2.2200518 -2.2200425 -2.2200425 -2.2198969 -2.2198969 -2.2189009 -2.2189009 -1.4124423 -1.4124423 -1.4107977 -1.4107977 -1.4089884 -1.4089884 -0.4402146 -0.4402146 0.0035903 0.0035903 0.1097900 0.1097900 0.1281439 0.1281439 0.1959448 0.1959448 0.2384277 0.2384277 0.2444309 0.2444309 0.3451223 0.3451223 0.4047383 0.4047383 0.6459403 0.6459403 0.7697645 0.7697645 0.8157936 0.8157936 0.9122424 0.9122424 0.9884505 0.9884505 1.1396517 1.1396517 1.2734137 1.2734137 1.3207058 1.3207058 1.3592613 1.3592613 1.4317859 1.4317859 1.4825421 1.4825421 1.6691453 1.6691453 1.7593876 1.7593876 1.7999068 1.7999068 1.8663517 1.8663517 1.9488648 1.9488648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 701.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.350 109.705 Mflops Seclr4(Backtransform (CPU)) : 0.030 310.862 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 5.0 K= 0.15385 0.50000 0.14286 475 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959065 -3.5959065 -3.5929663 -3.5929663 -3.5864269 -3.5864269 -3.4736652 -3.4736652 -2.2205346 -2.2205346 -2.2200514 -2.2200514 -2.2200232 -2.2200232 -2.2198821 -2.2198821 -2.2188736 -2.2188736 -1.4124436 -1.4124436 -1.4107986 -1.4107986 -1.4089860 -1.4089860 -0.4401285 -0.4401285 0.0020294 0.0020294 0.1100352 0.1100352 0.1291588 0.1291588 0.1960597 0.1960597 0.2377300 0.2377300 0.2444380 0.2444380 0.3490437 0.3490437 0.4060626 0.4060626 0.6319247 0.6319247 0.7800999 0.7800999 0.8177461 0.8177461 0.8915523 0.8915523 1.0238125 1.0238125 1.1326962 1.1326962 1.2398684 1.2398684 1.3259635 1.3259635 1.3684223 1.3684223 1.4345512 1.4345512 1.5145793 1.5145793 1.6274361 1.6274361 1.7713876 1.7713876 1.8143068 1.8143068 1.8615515 1.8615515 1.9466427 1.9466427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1542.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 860.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 251.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.906 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.5 K= 0.15385 0.50000 0.21429 476 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959073 -3.5959073 -3.5929666 -3.5929666 -3.5864282 -3.5864282 -3.4736652 -3.4736652 -2.2205455 -2.2205455 -2.2200574 -2.2200574 -2.2200286 -2.2200286 -2.2198913 -2.2198913 -2.2188921 -2.2188921 -1.4124457 -1.4124457 -1.4108001 -1.4108001 -1.4089837 -1.4089837 -0.4400049 -0.4400049 -0.0001603 -0.0001603 0.1103572 0.1103572 0.1305695 0.1305695 0.1962273 0.1962273 0.2367489 0.2367489 0.2444412 0.2444412 0.3547206 0.3547206 0.4083505 0.4083505 0.6144518 0.6144518 0.7840682 0.7840682 0.8250827 0.8250827 0.8809852 0.8809852 1.0604207 1.0604207 1.1223964 1.1223964 1.2052590 1.2052590 1.3255114 1.3255114 1.3859892 1.3859892 1.4367625 1.4367625 1.5360015 1.5360015 1.6082659 1.6082659 1.7640145 1.7640145 1.8158601 1.8158601 1.8656129 1.8656129 1.9531637 1.9531637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1529.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1048.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 367.982 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.0, HORB = 0.0, DIAG = 1.8 K= 0.15385 0.50000 0.28571 477 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959070 -3.5959070 -3.5929667 -3.5929667 -3.5864276 -3.5864276 -3.4736652 -3.4736652 -2.2205533 -2.2205533 -2.2200660 -2.2200660 -2.2200184 -2.2200184 -2.2198848 -2.2198848 -2.2188897 -2.2188897 -1.4124480 -1.4124480 -1.4108015 -1.4108015 -1.4089802 -1.4089802 -0.4398666 -0.4398666 -0.0025054 -0.0025054 0.1106855 0.1106855 0.1320702 0.1320702 0.1964332 0.1964332 0.2357243 0.2357243 0.2444497 0.2444497 0.3609753 0.3609753 0.4116457 0.4116457 0.5968460 0.5968460 0.7790766 0.7790766 0.8328188 0.8328188 0.8868457 0.8868457 1.0895486 1.0895486 1.1090639 1.1090639 1.1819359 1.1819359 1.3224936 1.3224936 1.3996808 1.3996808 1.4459574 1.4459574 1.5134218 1.5134218 1.6432469 1.6432469 1.7319671 1.7319671 1.8233660 1.8233660 1.8730030 1.8730030 1.9488899 1.9488899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time 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 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1640.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 625.011 Mflops Seclr4(Backtransform (CPU)) : 0.020 468.923 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.15385 0.50000 0.35714 478 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959069 -3.5959069 -3.5929661 -3.5929661 -3.5864270 -3.5864270 -3.4736652 -3.4736652 -2.2205515 -2.2205515 -2.2200537 -2.2200537 -2.2199975 -2.2199975 -2.2198772 -2.2198772 -2.2188865 -2.2188865 -1.4124497 -1.4124497 -1.4108025 -1.4108025 -1.4089772 -1.4089772 -0.4397417 -0.4397417 -0.0045489 -0.0045489 0.1109600 0.1109600 0.1333608 0.1333608 0.1966300 0.1966300 0.2348423 0.2348423 0.2444593 0.2444593 0.3664560 0.3664560 0.4156203 0.4156203 0.5815214 0.5815214 0.7714161 0.7714161 0.8354483 0.8354483 0.9065812 0.9065812 1.0808571 1.0808571 1.1084282 1.1084282 1.1868167 1.1868167 1.3156725 1.3156725 1.4034997 1.4034997 1.4548859 1.4548859 1.4956816 1.4956816 1.6821973 1.6821973 1.7045167 1.7045167 1.8353716 1.8353716 1.8785838 1.8785838 1.9312099 1.9312099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1399.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 557.846 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.2 K= 0.15385 0.50000 0.42857 479 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5959072 -3.5959072 -3.5929665 -3.5929665 -3.5864269 -3.5864269 -3.4736652 -3.4736652 -2.2205579 -2.2205579 -2.2200560 -2.2200560 -2.2199874 -2.2199874 -2.2198820 -2.2198820 -2.2188809 -2.2188809 -1.4124511 -1.4124511 -1.4108036 -1.4108036 -1.4089750 -1.4089750 -0.4396557 -0.4396557 -0.0059283 -0.0059283 0.1111392 0.1111392 0.1342173 0.1342173 0.1967668 0.1967668 0.2342471 0.2342471 0.2444609 0.2444609 0.3700790 0.3700790 0.4191759 0.4191759 0.5708164 0.5708164 0.7654995 0.7654995 0.8359496 0.8359496 0.9289189 0.9289189 1.0563364 1.0563364 1.1084065 1.1084065 1.2109871 1.2109871 1.3037312 1.3037312 1.4034695 1.4034695 1.4416147 1.4416147 1.5129634 1.5129634 1.6502854 1.6502854 1.7517000 1.7517000 1.8429880 1.8429880 1.8781700 1.8781700 1.9089467 1.9089467 1.9775153 1.9775153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1399.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 630.293 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.15385 0.50000 0.50000 480 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5959075 -3.5959075 -3.5929664 -3.5929664 -3.5864272 -3.5864272 -3.4736651 -3.4736651 -2.2205557 -2.2205557 -2.2200546 -2.2200546 -2.2199818 -2.2199818 -2.2198709 -2.2198709 -2.2188779 -2.2188779 -1.4124517 -1.4124517 -1.4108039 -1.4108039 -1.4089740 -1.4089740 -0.4396249 -0.4396249 -0.0064141 -0.0064141 0.1112014 0.1112014 0.1345165 0.1345165 0.1968189 0.1968189 0.2340350 0.2340350 0.2444608 0.2444608 0.3713272 0.3713272 0.4206516 0.4206516 0.5669203 0.5669203 0.7633396 0.7633396 0.8360205 0.8360205 0.9398981 0.9398981 1.0442343 1.0442343 1.1076470 1.1076470 1.2255286 1.2255286 1.2950699 1.2950699 1.4033630 1.4033630 1.4341810 1.4341810 1.5263635 1.5263635 1.6327053 1.6327053 1.7826405 1.7826405 1.8389056 1.8389056 1.8708190 1.8708190 1.9027533 1.9027533 1.9676926 1.9676926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 732 allocate HS 4.1 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 732 128 allocate hpanel 0.7 MB dimensions 732 128 allocate spanelus 0.7 MB dimensions 732 128 allocate slen 0.7 MB dimensions 732 128 allocate x2 0.7 MB dimensions 732 128 allocate legendre 9.3 MB dimensions 732 13 128 allocate al,bl (row) 0.2 MB dimensions 732 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 732 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6537.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1634.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 318.881 Mflops Seclr4(Backtransform (CPU)) : 0.420 23.921 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 2.3 K= 0.19231 0.19231 0.00000 481 MATRIX SIZE 732 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5972121 -3.5951581 -3.5936728 -3.5916466 -3.5868185 -3.5860520 -3.4737733 -3.4735829 -2.2207256 -2.2205853 -2.2200584 -2.2200531 -2.2200062 -2.2199555 -2.2199293 -2.2198673 -2.2189313 -2.2189270 -1.4120195 -1.4116150 -1.4114134 -1.4102131 -1.4096404 -1.4086596 -0.4948156 -0.4268011 0.0212737 0.0573069 0.0743834 0.0940658 0.1108669 0.1588631 0.1588709 0.2400235 0.2479171 0.2503286 0.2655412 0.2665005 0.3545819 0.3954622 0.4123473 0.4144625 0.6241505 0.6719960 0.7736831 0.7793659 0.8268535 0.8388166 0.8914593 0.8957232 0.9085657 1.0184379 1.1230557 1.1334354 1.1765860 1.2068397 1.2362757 1.2488639 1.2830522 1.4060939 1.4442278 1.4603372 1.5233932 1.5710041 1.5969749 1.5973525 1.6413331 1.7056965 1.8220017 1.8381249 1.8734570 1.8761895 1.9571570 1.9572455 1.9653827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1150.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1025.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 341.895 Mflops Seclr4(Backtransform (CPU)) : 0.040 248.984 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.19231 0.19231 0.07143 482 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972120 -3.5951578 -3.5936722 -3.5916455 -3.5868174 -3.5860513 -3.4737732 -3.4735830 -2.2207168 -2.2205783 -2.2200522 -2.2200468 -2.2199982 -2.2199461 -2.2199006 -2.2198441 -2.2189270 -2.2189109 -1.4120190 -1.4116158 -1.4114133 -1.4102129 -1.4096374 -1.4086606 -0.4945941 -0.4270940 0.0214430 0.0563512 0.0751638 0.0942388 0.1107603 0.1586741 0.1591047 0.2400647 0.2479542 0.2512272 0.2655579 0.2665061 0.3547074 0.3893301 0.4110729 0.4210748 0.6216119 0.6757066 0.7731055 0.7786433 0.8272731 0.8361871 0.8895928 0.8948652 0.9156040 1.0227494 1.1004340 1.1252234 1.1870742 1.2126768 1.2431243 1.2590363 1.2871093 1.4069035 1.4446566 1.4533733 1.4981385 1.5633901 1.6006631 1.6108788 1.6603825 1.7166753 1.7906304 1.8278503 1.8620212 1.9091218 1.9383575 1.9394204 1.9847605 1.9941267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1807.159 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 729.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 211.717 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.978 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.2, HORB = 0.0, DIAG = 3.0 K= 0.19231 0.19231 0.14286 483 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972118 -3.5951577 -3.5936726 -3.5916452 -3.5868176 -3.5860512 -3.4737728 -3.4735833 -2.2206891 -2.2205751 -2.2200510 -2.2200345 -2.2199888 -2.2199606 -2.2198974 -2.2198531 -2.2189246 -2.2189003 -1.4120181 -1.4116189 -1.4114138 -1.4102135 -1.4096312 -1.4086641 -0.4939645 -0.4279261 0.0219737 0.0539002 0.0770631 0.0947334 0.1104362 0.1585419 0.1593305 0.2401681 0.2483360 0.2534861 0.2655599 0.2665025 0.3550731 0.3795300 0.4075596 0.4320709 0.6149960 0.6864643 0.7706607 0.7786763 0.8258310 0.8284841 0.8924132 0.8935922 0.9272889 1.0349489 1.0599711 1.1095400 1.1944841 1.2249756 1.2593456 1.2864314 1.2976209 1.4041942 1.4339038 1.4479872 1.4656823 1.5379620 1.6087829 1.6409457 1.6904732 1.7445050 1.7486096 1.8016035 1.8489918 1.8950267 1.9159939 1.9572046 1.9814879 1.9956989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1574.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1145.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 327.215 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.029 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.19231 0.19231 0.21429 484 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972112 -3.5951573 -3.5936726 -3.5916452 -3.5868192 -3.5860510 -3.4737724 -3.4735838 -2.2206848 -2.2205710 -2.2200575 -2.2200255 -2.2199804 -2.2199433 -2.2199071 -2.2198521 -2.2189293 -2.2189086 -1.4120171 -1.4116235 -1.4114144 -1.4102144 -1.4096220 -1.4086700 -0.4930266 -0.4291557 0.0229157 0.0506407 0.0793489 0.0954907 0.1099281 0.1584724 0.1594888 0.2403248 0.2491715 0.2565635 0.2655648 0.2664887 0.3556750 0.3707580 0.4026303 0.4420975 0.6068175 0.7032739 0.7673276 0.7799894 0.8107871 0.8303322 0.8887240 0.9005172 0.9401677 1.0170437 1.0511125 1.0999166 1.1954388 1.2393774 1.2749422 1.3104033 1.3194250 1.3813116 1.4081482 1.4592424 1.4599802 1.5163454 1.6106894 1.6542369 1.7131932 1.7215927 1.7625202 1.7995996 1.8418063 1.8477324 1.9000289 1.9749324 1.9799405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.7 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1568.196 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1045.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 332.333 Mflops Seclr4(Backtransform (CPU)) : 0.040 244.352 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.19231 0.19231 0.28571 485 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972112 -3.5951580 -3.5936724 -3.5916446 -3.5868184 -3.5860521 -3.4737719 -3.4735843 -2.2206860 -2.2205800 -2.2200500 -2.2200147 -2.2199555 -2.2199466 -2.2199024 -2.2198474 -2.2189407 -2.2188931 -1.4120157 -1.4116286 -1.4114150 -1.4102153 -1.4096116 -1.4086763 -0.4919434 -0.4305624 0.0243019 0.0470480 0.0815181 0.0964053 0.1092884 0.1584605 0.1595428 0.2404857 0.2502869 0.2599430 0.2655780 0.2664747 0.3564599 0.3640356 0.3972889 0.4493060 0.5998888 0.7246987 0.7633704 0.7811114 0.7975212 0.8324721 0.8843706 0.9045972 0.9515918 0.9754470 1.0643350 1.1087947 1.1946504 1.2517947 1.2783663 1.3208585 1.3500882 1.3507352 1.3840234 1.4769026 1.4818133 1.5024386 1.5938818 1.6376032 1.7198478 1.7218229 1.7589679 1.8011806 1.8209756 1.8638284 1.9026878 1.9722226 1.9775443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 2 Time for al,bl (hamilt) : 0.4 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1607.618 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1102.367 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 467.671 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.7, HORB = 0.0, DIAG = 1.6 K= 0.19231 0.19231 0.35714 486 MATRIX SIZE 728 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972121 -3.5951581 -3.5936724 -3.5916450 -3.5868190 -3.5860525 -3.4737714 -3.4735848 -2.2206900 -2.2205828 -2.2200515 -2.2200209 -2.2199781 -2.2199519 -2.2199116 -2.2199016 -2.2189433 -2.2189103 -1.4120148 -1.4116329 -1.4114158 -1.4102166 -1.4096024 -1.4086822 -0.4909245 -0.4318721 0.0260550 0.0435174 0.0832550 0.0973201 0.1086224 0.1584857 0.1594984 0.2406438 0.2514053 0.2629466 0.2655777 0.2664603 0.3573244 0.3596315 0.3925193 0.4530690 0.5959029 0.7486921 0.7575354 0.7804109 0.7912016 0.8341662 0.8801732 0.9065626 0.9377836 0.9560007 1.0793969 1.1334938 1.1938061 1.2517675 1.2628977 1.3262996 1.3300376 1.3726390 1.3806748 1.4870347 1.5074998 1.5120461 1.5720591 1.6074942 1.6948846 1.7235658 1.7694815 1.7763695 1.8345409 1.8971874 1.9333493 1.9467247 1.9758403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3202.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 753.413 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 200.910 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.331 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.8, HORB = 0.0, DIAG = 3.1 K= 0.19231 0.19231 0.42857 487 MATRIX SIZE 727 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972115 -3.5951581 -3.5936723 -3.5916449 -3.5868191 -3.5860518 -3.4737711 -3.4735851 -2.2206892 -2.2205789 -2.2200464 -2.2200193 -2.2199696 -2.2199468 -2.2199238 -2.2198921 -2.2189396 -2.2189116 -1.4120140 -1.4116356 -1.4114161 -1.4102172 -1.4095958 -1.4086862 -0.4901930 -0.4328043 0.0278367 0.0405964 0.0843752 0.0980283 0.1080891 0.1585306 0.1594143 0.2407594 0.2522403 0.2649863 0.2655842 0.2664513 0.3573354 0.3580593 0.3891893 0.4542201 0.5945928 0.7513652 0.7712346 0.7790934 0.7902986 0.8340982 0.8773234 0.9078885 0.9084066 0.9545562 1.0994652 1.1619838 1.1932957 1.2304415 1.2428969 1.3238616 1.3281490 1.3729981 1.4086088 1.4859393 1.5046798 1.5383967 1.5840364 1.5872796 1.6552052 1.6874486 1.7908737 1.8034812 1.8291636 1.8978417 1.9294572 1.9717285 1.9907555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1555.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1382.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 513.056 Mflops Seclr4(Backtransform (CPU)) : 0.010 959.040 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 0.19231 0.19231 0.50000 488 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5972103 -3.5951568 -3.5936721 -3.5916449 -3.5868184 -3.5860510 -3.4737709 -3.4735852 -2.2206835 -2.2205473 -2.2200322 -2.2200264 -2.2199464 -2.2199452 -2.2198912 -2.2198904 -2.2189624 -2.2188741 -1.4120135 -1.4116362 -1.4114155 -1.4102172 -1.4095935 -1.4086875 -0.4899263 -0.4331427 0.0287112 0.0393329 0.0847635 0.0983034 0.1078884 0.1585574 0.1593715 0.2407985 0.2525496 0.2655923 0.2657075 0.2664460 0.3566628 0.3583634 0.3879907 0.4543392 0.5944412 0.7487533 0.7786982 0.7821541 0.7903622 0.8328305 0.8766910 0.8961312 0.9084864 0.9531298 1.1107098 1.1782272 1.1931303 1.2216620 1.2246870 1.3235717 1.3285030 1.3745561 1.4234924 1.4865049 1.4923509 1.5453986 1.5940170 1.6078503 1.6277711 1.6589949 1.8077437 1.8173158 1.8427241 1.8530973 1.9420743 1.9890717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) 70 Time for los (hamilt) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1725.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 568.544 Mflops Seclr4(Backtransform (CPU)) : 0.020 497.967 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.19231 0.23077 0.00000 489 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972269 -3.5948310 -3.5940059 -3.5916378 -3.5867813 -3.5860852 -3.4737620 -3.4735889 -2.2206889 -2.2205676 -2.2200556 -2.2200337 -2.2200078 -2.2199645 -2.2199088 -2.2198495 -2.2189265 -2.2189106 -1.4121041 -1.4115672 -1.4115612 -1.4102471 -1.4095945 -1.4086644 -0.4884283 -0.4254630 0.0239788 0.0559273 0.0736952 0.0865899 0.1130824 0.1563645 0.1625156 0.2341394 0.2419396 0.2496446 0.2630697 0.2641004 0.3556830 0.3846085 0.4058582 0.4075014 0.6261035 0.6610767 0.7763098 0.7959165 0.8340832 0.8564323 0.8765252 0.8929128 0.9227936 1.0165013 1.1046576 1.1488296 1.1647384 1.2013961 1.2488490 1.2878573 1.2898783 1.4137818 1.4213712 1.4913332 1.5464779 1.5509234 1.5809684 1.6201981 1.6231831 1.7176529 1.8507074 1.8867386 1.8872825 1.9076822 1.9214096 1.9634554 1.9663924 1.9826231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1116.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 318.242 Mflops Seclr4(Backtransform (CPU)) : 0.090 110.659 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.19231 0.23077 0.07143 490 MATRIX SIZE 724 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972269 -3.5948307 -3.5940063 -3.5916381 -3.5867819 -3.5860845 -3.4737619 -3.4735890 -2.2206851 -2.2205654 -2.2200540 -2.2200365 -2.2200067 -2.2199695 -2.2199017 -2.2198564 -2.2189255 -2.2188995 -1.4121040 -1.4115684 -1.4115615 -1.4102473 -1.4095920 -1.4086655 -0.4882185 -0.4257272 0.0239103 0.0550357 0.0745948 0.0867489 0.1129418 0.1564305 0.1625006 0.2342003 0.2420605 0.2503281 0.2630689 0.2641019 0.3558008 0.3809282 0.4023448 0.4143615 0.6227833 0.6652772 0.7739876 0.7950457 0.8300653 0.8567377 0.8781798 0.8985377 0.9248880 1.0196425 1.0865584 1.1278197 1.1846705 1.2131215 1.2531258 1.2862198 1.3007651 1.4112759 1.4222026 1.4808320 1.5216903 1.5440040 1.5919992 1.6325959 1.6451432 1.7251560 1.8184180 1.8623003 1.8857233 1.9101365 1.9389793 1.9478696 1.9720651 1.9997462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1784.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1070.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 326.628 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.233 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.0, HORB = 0.0, DIAG = 2.0 K= 0.19231 0.23077 0.14286 491 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972267 -3.5948309 -3.5940060 -3.5916374 -3.5867813 -3.5860842 -3.4737616 -3.4735893 -2.2206792 -2.2205606 -2.2200507 -2.2200329 -2.2199872 -2.2199682 -2.2198994 -2.2198462 -2.2189101 -2.2188996 -1.4121032 -1.4115714 -1.4115618 -1.4102479 -1.4095857 -1.4086681 -0.4876210 -0.4264764 0.0237579 0.0528179 0.0768109 0.0871915 0.1125299 0.1566003 0.1624666 0.2343910 0.2424599 0.2521899 0.2630659 0.2641386 0.3561472 0.3741489 0.3982278 0.4243602 0.6144070 0.6766192 0.7693288 0.7935106 0.8171882 0.8602475 0.8843734 0.9062679 0.9321067 1.0291753 1.0518774 1.1013580 1.2045984 1.2292355 1.2676372 1.2950298 1.3188045 1.3971678 1.4285766 1.4619619 1.4877961 1.5309380 1.6025830 1.6689390 1.6762438 1.7436141 1.7717492 1.8252342 1.8658589 1.8927529 1.9313697 1.9513059 1.9919909 1.9947250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1049.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 327.215 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.19231 0.23077 0.21429 492 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972266 -3.5948310 -3.5940061 -3.5916378 -3.5867828 -3.5860842 -3.4737612 -3.4735897 -2.2206802 -2.2205662 -2.2200502 -2.2200377 -2.2199774 -2.2199679 -2.2199045 -2.2198488 -2.2189299 -2.2189077 -1.4121026 -1.4115760 -1.4115626 -1.4102491 -1.4095771 -1.4086730 -0.4867316 -0.4275853 0.0236431 0.0500203 0.0795453 0.0878113 0.1119019 0.1568058 0.1623950 0.2347003 0.2431482 0.2547352 0.2630509 0.2641796 0.3567364 0.3682055 0.3931068 0.4341515 0.6036844 0.6932920 0.7659686 0.7882465 0.8061288 0.8627845 0.8893723 0.9114066 0.9431506 1.0113735 1.0495354 1.0820872 1.2097045 1.2460806 1.2822687 1.3098088 1.3413297 1.3729340 1.4275880 1.4534388 1.4745131 1.5189913 1.6133443 1.6762475 1.7172143 1.7323492 1.7631385 1.7976552 1.8451830 1.8692621 1.9273559 1.9421835 1.9905565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1663.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 718.605 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.815 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.19231 0.23077 0.28571 493 MATRIX SIZE 726 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972269 -3.5948309 -3.5940059 -3.5916380 -3.5867826 -3.5860855 -3.4737608 -3.4735902 -2.2206854 -2.2205660 -2.2200585 -2.2200387 -2.2199786 -2.2199586 -2.2199104 -2.2198740 -2.2189424 -2.2188952 -1.4121018 -1.4115810 -1.4115635 -1.4102504 -1.4095673 -1.4086783 -0.4857048 -0.4288561 0.0236842 0.0471693 0.0822651 0.0884440 0.1111539 0.1569874 0.1622985 0.2350623 0.2440482 0.2574055 0.2630369 0.2642184 0.3575399 0.3643818 0.3875104 0.4419752 0.5933028 0.7133183 0.7651615 0.7766735 0.8040622 0.8630629 0.8900896 0.9128536 0.9486967 0.9801267 1.0668280 1.0834671 1.2084977 1.2534330 1.2872223 1.3134432 1.3522606 1.3759640 1.4011669 1.4740599 1.4874808 1.5119835 1.6101127 1.6579667 1.7102925 1.7232583 1.7817624 1.8003302 1.8167042 1.8809392 1.9242285 1.9422594 1.9886272 1.9968193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1822.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1663.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 495.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 500.722 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.19231 0.23077 0.35714 494 MATRIX SIZE 726 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972266 -3.5948310 -3.5940056 -3.5916377 -3.5867828 -3.5860853 -3.4737603 -3.4735906 -2.2206865 -2.2205554 -2.2200541 -2.2200384 -2.2199827 -2.2199606 -2.2199058 -2.2198898 -2.2189458 -2.2189073 -1.4121009 -1.4115852 -1.4115643 -1.4102516 -1.4095584 -1.4086830 -0.4847392 -0.4300407 0.0239037 0.0446697 0.0846444 0.0888929 0.1104242 0.1571091 0.1621966 0.2354073 0.2449813 0.2596368 0.2630296 0.2642341 0.3584735 0.3628948 0.3822082 0.4468821 0.5854425 0.7319208 0.7673321 0.7682384 0.8051590 0.8593138 0.8891773 0.9109658 0.9320293 0.9690882 1.0813254 1.1099534 1.2063109 1.2376247 1.2780714 1.3077526 1.3580877 1.3837293 1.4095316 1.4847792 1.5181473 1.5198054 1.5904158 1.6277430 1.6793843 1.7200179 1.7754087 1.8014284 1.8479984 1.8974499 1.9206363 1.9543441 1.9614162 1.9967436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1829.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1601.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 426.934 Mflops Seclr4(Backtransform (CPU)) : 0.020 495.496 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.19231 0.23077 0.42857 495 MATRIX SIZE 727 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972269 -3.5948306 -3.5940065 -3.5916376 -3.5867828 -3.5860850 -3.4737600 -3.4735909 -2.2206836 -2.2205484 -2.2200567 -2.2200439 -2.2199777 -2.2199601 -2.2199262 -2.2198958 -2.2189453 -2.2188994 -1.4121004 -1.4115881 -1.4115648 -1.4102523 -1.4095522 -1.4086862 -0.4840465 -0.4308853 0.0241819 0.0429147 0.0864358 0.0889967 0.1098833 0.1571667 0.1621152 0.2356489 0.2456900 0.2610874 0.2630218 0.2642029 0.3592248 0.3631738 0.3780619 0.4490531 0.5809922 0.7387405 0.7670844 0.7781771 0.8063325 0.8489376 0.8884842 0.9079949 0.9144569 0.9651591 1.1044360 1.1384509 1.2010790 1.2121534 1.2571068 1.3058083 1.3655421 1.3832038 1.4401324 1.4874791 1.5242145 1.5487079 1.5922854 1.6012150 1.6380054 1.6947387 1.7850084 1.8247637 1.8558267 1.8922699 1.9210679 1.9458120 1.9826155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) 70 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) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1308.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 521.654 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.415 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.19231 0.23077 0.50000 496 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972266 -3.5948301 -3.5940072 -3.5916376 -3.5867823 -3.5860847 -3.4737599 -3.4735910 -2.2206708 -2.2205612 -2.2200417 -2.2200388 -2.2199617 -2.2199572 -2.2199027 -2.2198914 -2.2189578 -2.2188778 -1.4121000 -1.4115891 -1.4115647 -1.4102524 -1.4095500 -1.4086874 -0.4837937 -0.4311918 0.0243134 0.0422747 0.0872162 0.0888856 0.1096870 0.1571837 0.1620852 0.2357319 0.2459622 0.2616007 0.2630194 0.2641654 0.3595076 0.3636804 0.3763526 0.4495655 0.5796293 0.7385745 0.7674104 0.7884831 0.8065337 0.8402706 0.8883163 0.9061217 0.9092722 0.9634739 1.1193578 1.1531614 1.1877689 1.2073332 1.2441862 1.3054835 1.3684896 1.3848073 1.4569978 1.4901423 1.5114175 1.5780250 1.5824923 1.6097544 1.6155286 1.6688575 1.8091557 1.8260817 1.8598490 1.8639239 1.9381388 1.9442942 1.9998266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2509.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1075.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.100 122.396 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.610 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 4.5 K= 0.19231 0.26923 0.00000 497 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972012 -3.5944989 -3.5943460 -3.5916705 -3.5867401 -3.5861236 -3.4737494 -3.4735960 -2.2206640 -2.2205544 -2.2200477 -2.2200316 -2.2200059 -2.2199872 -2.2199031 -2.2198447 -2.2189197 -2.2189017 -1.4122067 -1.4117209 -1.4114877 -1.4102938 -1.4095341 -1.4086796 -0.4812863 -0.4244227 0.0228188 0.0593033 0.0607227 0.0913410 0.1151167 0.1535576 0.1669818 0.2254056 0.2388622 0.2484570 0.2591700 0.2633289 0.3574291 0.3708032 0.3987979 0.4048608 0.6256749 0.6521698 0.7766722 0.8071397 0.8251723 0.8620075 0.8655934 0.9175959 0.9428037 1.0271758 1.0834622 1.1376920 1.1682610 1.2083281 1.2594445 1.2866561 1.3316718 1.3994854 1.4362477 1.5129511 1.5227320 1.5634921 1.5756183 1.6145579 1.6504960 1.7410396 1.8481038 1.8831236 1.8910920 1.9219300 1.9221364 1.9428881 1.9636197 1.9853383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1131.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 282.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.480 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 0.19231 0.26923 0.07143 498 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972009 -3.5944984 -3.5943460 -3.5916707 -3.5867404 -3.5861229 -3.4737493 -3.4735961 -2.2206584 -2.2205492 -2.2200450 -2.2200305 -2.2199982 -2.2199812 -2.2198959 -2.2198530 -2.2189130 -2.2188922 -1.4122065 -1.4117211 -1.4114887 -1.4102938 -1.4095319 -1.4086803 -0.4810906 -0.4246526 0.0225565 0.0556769 0.0644596 0.0915086 0.1149579 0.1536554 0.1669593 0.2254978 0.2389569 0.2489753 0.2591713 0.2633421 0.3575442 0.3687060 0.3976334 0.4083796 0.6209052 0.6575189 0.7729590 0.8048712 0.8224402 0.8548147 0.8835503 0.9152895 0.9473454 1.0283080 1.0650041 1.1373892 1.1669789 1.2209972 1.2630436 1.2912287 1.3352574 1.3961809 1.4348155 1.4917202 1.5306799 1.5593711 1.5788151 1.6151959 1.6750880 1.7453288 1.8348445 1.8538509 1.8791744 1.8995617 1.9256153 1.9622348 1.9813174 1.9967529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1548.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 490.686 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.101 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.19231 0.26923 0.14286 499 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972009 -3.5944983 -3.5943459 -3.5916704 -3.5867399 -3.5861227 -3.4737491 -3.4735964 -2.2206557 -2.2205415 -2.2200468 -2.2200348 -2.2199923 -2.2199758 -2.2199009 -2.2198474 -2.2189107 -2.2188954 -1.4122062 -1.4117217 -1.4114915 -1.4102946 -1.4095262 -1.4086826 -0.4805336 -0.4253052 0.0218516 0.0517085 0.0687157 0.0919731 0.1144984 0.1539096 0.1668946 0.2257795 0.2392448 0.2503694 0.2591701 0.2633988 0.3578809 0.3646577 0.3944661 0.4164498 0.6105407 0.6694656 0.7663079 0.7977687 0.8129248 0.8639582 0.9016457 0.9106772 0.9584001 1.0308960 1.0366324 1.1087618 1.1943227 1.2282518 1.2794511 1.2982495 1.3446979 1.3845360 1.4362667 1.4807318 1.5021261 1.5584804 1.5824188 1.6513352 1.7061616 1.7561013 1.7861028 1.8327310 1.8518899 1.8750970 1.9134433 1.9742455 1.9986609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1518.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 282.684 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.415 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.19231 0.26923 0.21429 500 MATRIX SIZE 724 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972014 -3.5944986 -3.5943462 -3.5916707 -3.5867415 -3.5861227 -3.4737487 -3.4735968 -2.2206579 -2.2205510 -2.2200540 -2.2200462 -2.2199939 -2.2199761 -2.2199094 -2.2198747 -2.2189100 -2.2189046 -1.4122061 -1.4117227 -1.4114957 -1.4102958 -1.4095181 -1.4086862 -0.4797050 -0.4262727 0.0209136 0.0481327 0.0726603 0.0926322 0.1138003 0.1542263 0.1667951 0.2262448 0.2397193 0.2522053 0.2591581 0.2634487 0.3584032 0.3615296 0.3898803 0.4257603 0.5979755 0.6842870 0.7624694 0.7833869 0.8104659 0.8744451 0.9041121 0.9145557 0.9703219 1.0062087 1.0464044 1.0825525 1.2098202 1.2395307 1.2910371 1.3010943 1.3479368 1.3861865 1.4423790 1.4687589 1.4865709 1.5522831 1.5955686 1.6958357 1.7129583 1.7400756 1.7666438 1.8036701 1.8402470 1.8564020 1.9078952 1.9653749 1.9951162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 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) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2498.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1135.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 299.246 Mflops Seclr4(Backtransform (CPU)) : 0.080 121.838 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.19231 0.26923 0.28571 501 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972007 -3.5944979 -3.5943459 -3.5916709 -3.5867412 -3.5861234 -3.4737483 -3.4735972 -2.2206532 -2.2205349 -2.2200531 -2.2200409 -2.2199804 -2.2199691 -2.2199029 -2.2198715 -2.2189352 -2.2188846 -1.4122058 -1.4117235 -1.4115000 -1.4102968 -1.4095088 -1.4086902 -0.4787486 -0.4273831 0.0199886 0.0450881 0.0760716 0.0933463 0.1129818 0.1545204 0.1666775 0.2268278 0.2403203 0.2540348 0.2591501 0.2634599 0.3590830 0.3605877 0.3845790 0.4342219 0.5852954 0.6990990 0.7616847 0.7729461 0.8109755 0.8785727 0.8977422 0.9165735 0.9680491 0.9975652 1.0606960 1.0773224 1.2075589 1.2484467 1.2870857 1.2958399 1.3613770 1.4030435 1.4212922 1.4795992 1.5036401 1.5467278 1.6053253 1.6841560 1.6997285 1.7221279 1.7812399 1.8071251 1.8172117 1.8531292 1.9176290 1.9479882 1.9904082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1017.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 298.704 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.19231 0.26923 0.35714 502 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972006 -3.5944976 -3.5943462 -3.5916709 -3.5867415 -3.5861231 -3.4737479 -3.4735975 -2.2206550 -2.2205383 -2.2200567 -2.2200523 -2.2199860 -2.2199642 -2.2199057 -2.2198856 -2.2189377 -2.2188935 -1.4122058 -1.4117244 -1.4115039 -1.4102980 -1.4095007 -1.4086939 -0.4778501 -0.4284206 0.0192589 0.0427180 0.0787459 0.0939620 0.1121939 0.1547271 0.1665617 0.2274040 0.2409399 0.2554823 0.2591416 0.2633839 0.3601638 0.3616246 0.3791750 0.4404915 0.5746746 0.7095264 0.7581258 0.7781063 0.8118015 0.8739745 0.8889376 0.9117578 0.9564889 0.9991346 1.0718477 1.1034302 1.1985270 1.2280467 1.2864670 1.2899889 1.3785852 1.3994803 1.4357609 1.4909258 1.5349605 1.5491402 1.5983606 1.6483302 1.6707532 1.7133053 1.7806294 1.8238688 1.8304112 1.8585863 1.9081969 1.9315738 1.9891243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1355.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 443.864 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.610 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 1.5 K= 0.19231 0.26923 0.42857 503 MATRIX SIZE 724 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972010 -3.5944976 -3.5943468 -3.5916706 -3.5867414 -3.5861230 -3.4737477 -3.4735978 -2.2206468 -2.2205432 -2.2200584 -2.2200550 -2.2199947 -2.2199669 -2.2199054 -2.2198957 -2.2189333 -2.2188881 -1.4122056 -1.4117250 -1.4115066 -1.4102986 -1.4094950 -1.4086965 -0.4772055 -0.4291616 0.0188118 0.0411950 0.0804771 0.0943639 0.1116164 0.1548405 0.1664783 0.2278235 0.2414167 0.2563790 0.2591383 0.2632602 0.3610925 0.3643318 0.3741676 0.4440324 0.5678212 0.7130723 0.7572900 0.7928262 0.8117325 0.8592532 0.8825901 0.9069106 0.9505653 0.9969552 1.0975722 1.1305342 1.1746105 1.2142380 1.2728128 1.2852831 1.3900608 1.4053650 1.4623322 1.4986048 1.5377974 1.5702152 1.6005992 1.6176267 1.6407261 1.6981530 1.7758281 1.8334128 1.8498075 1.8676272 1.8896009 1.9344331 1.9806701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1125.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 286.635 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 0.19231 0.26923 0.50000 504 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972013 -3.5944973 -3.5943471 -3.5916712 -3.5867411 -3.5861233 -3.4737476 -3.4735979 -2.2206470 -2.2205549 -2.2200622 -2.2200572 -2.2199913 -2.2199692 -2.2199024 -2.2199015 -2.2189532 -2.2188797 -1.4122057 -1.4117250 -1.4115075 -1.4102988 -1.4094931 -1.4086976 -0.4769709 -0.4294307 0.0186643 0.0406675 0.0810813 0.0945001 0.1114060 0.1548739 0.1664443 0.2279744 0.2415948 0.2566835 0.2591345 0.2631945 0.3614369 0.3668252 0.3710254 0.4451149 0.5654938 0.7133535 0.7578156 0.8054157 0.8087706 0.8487424 0.8806478 0.9050401 0.9490450 0.9956249 1.1274151 1.1286818 1.1591509 1.2113174 1.2616273 1.2843021 1.3967709 1.4079359 1.4766890 1.5078814 1.5228532 1.5865318 1.5910600 1.6242907 1.6300317 1.6748544 1.8017027 1.8088599 1.8510120 1.8609612 1.9214879 1.9250069 1.9756036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 881.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 228.485 Mflops Seclr4(Backtransform (CPU)) : 0.040 241.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 2.7 K= 0.19231 0.30769 0.00000 505 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971345 -3.5946869 -3.5941655 -3.5917429 -3.5866944 -3.5861664 -3.4737358 -3.4736044 -2.2206372 -2.2205323 -2.2200472 -2.2200314 -2.2200101 -2.2199933 -2.2199024 -2.2198443 -2.2189120 -2.2188937 -1.4123070 -1.4118838 -1.4113897 -1.4103530 -1.4094608 -1.4087066 -0.4736053 -0.4239262 0.0184752 0.0461245 0.0669167 0.0982937 0.1170440 0.1504727 0.1720549 0.2168182 0.2364258 0.2467140 0.2550500 0.2626570 0.3588403 0.3590148 0.3895801 0.4041911 0.6242768 0.6461379 0.7720421 0.8134893 0.8176954 0.8585945 0.8595342 0.9502879 0.9580376 1.0513013 1.0712563 1.1074019 1.1866919 1.2226473 1.2704887 1.2834130 1.3447325 1.4062706 1.4525568 1.5005149 1.5157315 1.5535116 1.6107690 1.6296442 1.6708756 1.7464278 1.8178791 1.8507358 1.8856989 1.8962321 1.9274998 1.9704487 1.9943865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1036.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 343.217 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 0.19231 0.30769 0.07143 506 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971344 -3.5946874 -3.5941655 -3.5917431 -3.5866945 -3.5861662 -3.4737357 -3.4736045 -2.2206363 -2.2205342 -2.2200561 -2.2200438 -2.2200034 -2.2199986 -2.2199081 -2.2198481 -2.2189101 -2.2189044 -1.4123072 -1.4118841 -1.4113908 -1.4103531 -1.4094591 -1.4087071 -0.4734270 -0.4241174 0.0181313 0.0450635 0.0680870 0.0984342 0.1168755 0.1506062 0.1720257 0.2169274 0.2364820 0.2470538 0.2550479 0.2626654 0.3576750 0.3590084 0.3908607 0.4051238 0.6180068 0.6523312 0.7676387 0.8128923 0.8159451 0.8449524 0.8816290 0.9477328 0.9634806 1.0472805 1.0552272 1.1261636 1.1699011 1.2306362 1.2748960 1.2884165 1.3507178 1.3925819 1.4528844 1.4964776 1.5266993 1.5659080 1.5907108 1.6248113 1.6971333 1.7474863 1.8171775 1.8322890 1.8560883 1.8938058 1.9337687 1.9692403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1542.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 902.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.270 115.580 Mflops Seclr4(Backtransform (CPU)) : 0.360 26.492 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 5.1 K= 0.19231 0.30769 0.14286 507 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971346 -3.5946874 -3.5941647 -3.5917434 -3.5866941 -3.5861656 -3.4737355 -3.4736047 -2.2206372 -2.2205250 -2.2200460 -2.2200427 -2.2200010 -2.2199913 -2.2198947 -2.2198686 -2.2189072 -2.2188875 -1.4123073 -1.4118846 -1.4113931 -1.4103538 -1.4094538 -1.4087087 -0.4729200 -0.4246607 0.0171893 0.0425554 0.0708917 0.0988259 0.1163993 0.1509616 0.1719476 0.2172643 0.2366696 0.2479430 0.2550417 0.2626727 0.3552969 0.3594090 0.3915803 0.4095332 0.6060423 0.6634073 0.7610065 0.7985906 0.8140683 0.8529735 0.8991571 0.9421939 0.9779208 1.0274262 1.0490653 1.1218932 1.1776936 1.2292475 1.2903881 1.2913250 1.3612264 1.3749220 1.4573841 1.4993703 1.5224092 1.5648155 1.5955835 1.6334534 1.7286655 1.7496185 1.7860684 1.8141896 1.8362292 1.8590071 1.9283703 1.9829759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 937.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 310.398 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.569 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 0.19231 0.30769 0.21429 508 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971349 -3.5946874 -3.5941651 -3.5917435 -3.5866951 -3.5861655 -3.4737352 -3.4736050 -2.2206383 -2.2205374 -2.2200506 -2.2200427 -2.2200143 -2.2199844 -2.2199057 -2.2198714 -2.2189039 -2.2188936 -1.4123078 -1.4118857 -1.4113969 -1.4103550 -1.4094466 -1.4087113 -0.4721660 -0.4254677 0.0158867 0.0396334 0.0742216 0.0993774 0.1156800 0.1514203 0.1718294 0.2178070 0.2369803 0.2490518 0.2550349 0.2626335 0.3539402 0.3600770 0.3894953 0.4174595 0.5923101 0.6739915 0.7585647 0.7817830 0.8143760 0.8639533 0.9083030 0.9319098 0.9996140 1.0143303 1.0458336 1.0994996 1.2014967 1.2304951 1.2840703 1.2919806 1.3532666 1.4047956 1.4552802 1.4962383 1.5164159 1.5706606 1.5991951 1.6720024 1.7117917 1.7547385 1.7692766 1.7954508 1.8068970 1.8461007 1.9244796 1.9720938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1376.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1061.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 351.485 Mflops Seclr4(Backtransform (CPU)) : 0.050 191.276 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 1.9 K= 0.19231 0.30769 0.28571 509 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971345 -3.5946877 -3.5941647 -3.5917434 -3.5866950 -3.5861659 -3.4737348 -3.4736054 -2.2206312 -2.2205260 -2.2200516 -2.2200456 -2.2199979 -2.2199819 -2.2199025 -2.2198728 -2.2189070 -2.2188826 -1.4123080 -1.4118866 -1.4114007 -1.4103561 -1.4094384 -1.4087138 -0.4712966 -0.4263960 0.0145245 0.0369220 0.0773687 0.0999751 0.1148411 0.1518639 0.1716913 0.2184843 0.2373763 0.2500647 0.2550295 0.2625092 0.3544293 0.3609841 0.3860017 0.4261945 0.5782736 0.6817964 0.7561177 0.7776033 0.8141964 0.8677678 0.9093820 0.9197447 1.0066520 1.0216052 1.0456157 1.0944525 1.1985359 1.2411966 1.2667022 1.2894391 1.3704392 1.4192694 1.4462168 1.5055946 1.5317902 1.5764128 1.6034034 1.6639006 1.7149457 1.7328906 1.7679179 1.7864292 1.7940798 1.8345966 1.9339820 1.9465657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1036.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 296.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.19231 0.30769 0.35714 510 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971341 -3.5946882 -3.5941643 -3.5917437 -3.5866956 -3.5861661 -3.4737345 -3.4736057 -2.2206297 -2.2205254 -2.2200606 -2.2200508 -2.2199965 -2.2199807 -2.2199048 -2.2198739 -2.2189273 -2.2188895 -1.4123083 -1.4118876 -1.4114042 -1.4103573 -1.4094308 -1.4087167 -0.4704805 -0.4272658 0.0133730 0.0347605 0.0799165 0.1004955 0.1140369 0.1522040 0.1715574 0.2191585 0.2377819 0.2507735 0.2550265 0.2623093 0.3564238 0.3620077 0.3823381 0.4337045 0.5658552 0.6859534 0.7506270 0.7890792 0.8133133 0.8644394 0.9002134 0.9114417 1.0010167 1.0346981 1.0527475 1.1141232 1.1792831 1.2240713 1.2660622 1.2970706 1.3799021 1.4153056 1.4661568 1.5174515 1.5549515 1.5792484 1.6087224 1.6278903 1.7022369 1.7166665 1.7721334 1.7849057 1.8032112 1.8330735 1.8976871 1.9444555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1777.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 777.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 227.244 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 2.8 K= 0.19231 0.30769 0.42857 511 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971341 -3.5946882 -3.5941640 -3.5917439 -3.5866956 -3.5861655 -3.4737343 -3.4736059 -2.2206314 -2.2205254 -2.2200592 -2.2200567 -2.2199892 -2.2199725 -2.2198976 -2.2198877 -2.2189261 -2.2188799 -1.4123084 -1.4118881 -1.4114066 -1.4103581 -1.4094256 -1.4087185 -0.4698955 -0.4278883 0.0126192 0.0333685 0.0815804 0.1008450 0.1134479 0.1524062 0.1714684 0.2196618 0.2380941 0.2511506 0.2550222 0.2621282 0.3587444 0.3628686 0.3794525 0.4386819 0.5572414 0.6871640 0.7484779 0.8008065 0.8162022 0.8585634 0.8873899 0.9047412 0.9984346 1.0346100 1.0779982 1.1413330 1.1475096 1.2136077 1.2641011 1.2889072 1.3883985 1.4311699 1.4804529 1.5232542 1.5516390 1.5919260 1.6109153 1.6207795 1.6801709 1.6992074 1.7681798 1.7813264 1.8161570 1.8498566 1.8660951 1.9516031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1807.159 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1025.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 468.523 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.707 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 1.6 K= 0.19231 0.30769 0.50000 512 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971346 -3.5946881 -3.5941639 -3.5917441 -3.5866952 -3.5861662 -3.4737342 -3.4736060 -2.2206318 -2.2205365 -2.2200641 -2.2200628 -2.2199984 -2.2199800 -2.2199027 -2.2198856 -2.2189543 -2.2188776 -1.4123087 -1.4118883 -1.4114076 -1.4103584 -1.4094239 -1.4087193 -0.4696825 -0.4281152 0.0123566 0.0328875 0.0821609 0.1009656 0.1132307 0.1524715 0.1714370 0.2198432 0.2382089 0.2512606 0.2550180 0.2620561 0.3598142 0.3631980 0.3783082 0.4404074 0.5541542 0.6872310 0.7483861 0.8023317 0.8233947 0.8545697 0.8801429 0.9023843 0.9979780 1.0337009 1.1069177 1.1156026 1.1557625 1.2104450 1.2639021 1.2782714 1.3981639 1.4369545 1.4866065 1.5304625 1.5363306 1.5870617 1.6156342 1.6470706 1.6624172 1.6817085 1.7810385 1.7892422 1.7937775 1.8336031 1.8977623 1.9441249 1.9934949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1733.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1039.984 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 315.147 Mflops Seclr4(Backtransform (CPU)) : 0.040 235.781 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.19231 0.34615 0.00000 513 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970274 -3.5950248 -3.5938354 -3.5918550 -3.5866447 -3.5862130 -3.4737214 -3.4736139 -2.2206035 -2.2205084 -2.2200495 -2.2200464 -2.2200040 -2.2199972 -2.2199049 -2.2198431 -2.2189068 -2.2188868 -1.4123936 -1.4120408 -1.4112808 -1.4104246 -1.4093776 -1.4087459 -0.4656392 -0.4242227 0.0130063 0.0325439 0.0768546 0.1051908 0.1189429 0.1471126 0.1773844 0.2090179 0.2344844 0.2444593 0.2510455 0.2615348 0.3499267 0.3581356 0.3824541 0.4028562 0.6231608 0.6426412 0.7632631 0.7999372 0.8277319 0.8551400 0.8658487 0.9505056 0.9812725 1.0662848 1.0821452 1.0908425 1.2046368 1.2437669 1.2809046 1.2832356 1.3317758 1.4273979 1.4424326 1.4838272 1.5250434 1.5626193 1.6297862 1.6682153 1.6772882 1.7111828 1.8022426 1.8471038 1.8642105 1.8793633 1.9462542 1.9838445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 957.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 229.338 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 2.6 K= 0.19231 0.34615 0.07143 514 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970279 -3.5950253 -3.5938357 -3.5918554 -3.5866452 -3.5862132 -3.4737214 -3.4736140 -2.2206173 -2.2205203 -2.2200605 -2.2200540 -2.2200210 -2.2200137 -2.2199051 -2.2198722 -2.2189065 -2.2189023 -1.4123941 -1.4120413 -1.4112819 -1.4104251 -1.4093763 -1.4087463 -0.4654823 -0.4243718 0.0126347 0.0319103 0.0775066 0.1052983 0.1187911 0.1472918 0.1773497 0.2091479 0.2344966 0.2446315 0.2510459 0.2615019 0.3491284 0.3585738 0.3842819 0.4031230 0.6159945 0.6485212 0.7593991 0.8050845 0.8232681 0.8410301 0.8840516 0.9536908 0.9770826 1.0553886 1.0825373 1.1078009 1.1885085 1.2433921 1.2827294 1.2885072 1.3450417 1.3922398 1.4704816 1.4883886 1.5331677 1.5673127 1.6071844 1.6624784 1.6910103 1.7205360 1.7952451 1.8239405 1.8520937 1.9118637 1.9201337 1.9923135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1382.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 811.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 231.472 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.7 K= 0.19231 0.34615 0.14286 515 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970281 -3.5950253 -3.5938359 -3.5918553 -3.5866451 -3.5862128 -3.4737212 -3.4736142 -2.2206165 -2.2205244 -2.2200720 -2.2200486 -2.2200195 -2.2200067 -2.2199060 -2.2198723 -2.2189042 -2.2188911 -1.4123943 -1.4120418 -1.4112842 -1.4104259 -1.4093718 -1.4087473 -0.4650358 -0.4247956 0.0116115 0.0302391 0.0792322 0.1055956 0.1183715 0.1477775 0.1772567 0.2095377 0.2345578 0.2450537 0.2510527 0.2614032 0.3480191 0.3594450 0.3877983 0.4049792 0.6030532 0.6566618 0.7553394 0.8022384 0.8129819 0.8453364 0.8986181 0.9469689 0.9863514 1.0484218 1.0746678 1.1272002 1.1745829 1.2347103 1.2774097 1.2988358 1.3603822 1.3788602 1.4813322 1.5048363 1.5491757 1.5646162 1.5979411 1.6574023 1.6968413 1.7321698 1.7622993 1.8112897 1.8493097 1.8712412 1.9533985 1.9790389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1535.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.650 139.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 214.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 5.0 K= 0.19231 0.34615 0.21429 516 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970280 -3.5950251 -3.5938355 -3.5918548 -3.5866456 -3.5862120 -3.4737209 -3.4736145 -2.2206118 -2.2205242 -2.2200578 -2.2200489 -2.2200156 -2.2199934 -2.2199033 -2.2198629 -2.2188930 -2.2188832 -1.4123946 -1.4120427 -1.4112873 -1.4104270 -1.4093653 -1.4087487 -0.4643722 -0.4254262 0.0101704 0.0280365 0.0815157 0.1059979 0.1177682 0.1484267 0.1771240 0.2101505 0.2346938 0.2454990 0.2510640 0.2612138 0.3481269 0.3604441 0.3892743 0.4105014 0.5886507 0.6614619 0.7559838 0.7858614 0.8144629 0.8557739 0.9047957 0.9309789 1.0152979 1.0468069 1.0603079 1.1205364 1.1903450 1.2284684 1.2671542 1.2839022 1.3635103 1.4187043 1.4694826 1.5264584 1.5470888 1.5609380 1.6329452 1.6556608 1.6919258 1.7101764 1.7508451 1.7879602 1.8412695 1.8518225 1.9599014 1.9661651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1555.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 888.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 252.621 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.6, HORB = 0.0, DIAG = 2.5 K= 0.19231 0.34615 0.28571 517 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970278 -3.5950257 -3.5938351 -3.5918553 -3.5866459 -3.5862129 -3.4737207 -3.4736148 -2.2206095 -2.2205262 -2.2200625 -2.2200467 -2.2200274 -2.2199918 -2.2199034 -2.2198730 -2.2189047 -2.2188982 -1.4123953 -1.4120439 -1.4112907 -1.4104286 -1.4093584 -1.4087505 -0.4636085 -0.4261545 0.0086251 0.0258059 0.0838378 0.1064125 0.1170891 0.1490705 0.1769685 0.2108933 0.2348883 0.2457818 0.2510746 0.2609412 0.3497568 0.3615614 0.3883928 0.4187019 0.5739604 0.6629386 0.7526138 0.7863644 0.8124989 0.8608844 0.9024864 0.9247444 1.0373717 1.0471771 1.0538233 1.1161257 1.1859301 1.2406920 1.2483533 1.2758306 1.3828060 1.4280154 1.4719612 1.5409402 1.5571822 1.5689115 1.6380923 1.6491889 1.7003912 1.7065530 1.7368764 1.7637521 1.8147591 1.8440056 1.9411238 1.9677948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1365.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 722.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 199.784 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.766 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.1 K= 0.19231 0.34615 0.35714 518 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970277 -3.5950258 -3.5938347 -3.5918549 -3.5866454 -3.5862127 -3.4737204 -3.4736150 -2.2206101 -2.2205277 -2.2200579 -2.2200508 -2.2199982 -2.2199875 -2.2198918 -2.2198724 -2.2189167 -2.2188737 -1.4123958 -1.4120448 -1.4112937 -1.4104296 -1.4093515 -1.4087519 -0.4628924 -0.4268391 0.0072884 0.0239351 0.0858026 0.1067533 0.1164635 0.1495853 0.1768337 0.2116228 0.2351047 0.2458561 0.2510864 0.2606691 0.3522347 0.3627205 0.3868250 0.4268885 0.5606232 0.6627785 0.7455171 0.7966095 0.8129322 0.8600120 0.8969675 0.9206787 1.0306064 1.0564764 1.0679793 1.1277651 1.1609832 1.2265801 1.2486314 1.2953203 1.3788801 1.4290229 1.4946552 1.5489293 1.5697533 1.5785568 1.6195076 1.6491694 1.6962940 1.7153300 1.7340848 1.7637318 1.7965743 1.8245146 1.8959718 1.9722902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1103.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 334.707 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 0.19231 0.34615 0.42857 519 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970278 -3.5950252 -3.5938336 -3.5918548 -3.5866456 -3.5862115 -3.4737202 -3.4736151 -2.2206064 -2.2205257 -2.2200472 -2.2200377 -2.2199972 -2.2199701 -2.2198883 -2.2198706 -2.2189105 -2.2188750 -1.4123961 -1.4120452 -1.4112956 -1.4104303 -1.4093468 -1.4087528 -0.4623795 -0.4273300 0.0063954 0.0226985 0.0871125 0.1069714 0.1160175 0.1499067 0.1767459 0.2121671 0.2352829 0.2457998 0.2510974 0.2604661 0.3543963 0.3636570 0.3856045 0.4329343 0.5509866 0.6621836 0.7417141 0.7937148 0.8295259 0.8582708 0.8925686 0.9080923 1.0371110 1.0594379 1.0788344 1.1246180 1.1573619 1.2162063 1.2468092 1.3029104 1.3748277 1.4458025 1.4976609 1.5445568 1.5689582 1.5909961 1.6302695 1.6565844 1.6785298 1.7145604 1.7339095 1.7575799 1.7927813 1.8359205 1.8522092 1.9621447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3058.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 965.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.550 107.564 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 5.0 K= 0.19231 0.34615 0.50000 520 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970275 -3.5950257 -3.5938340 -3.5918550 -3.5866455 -3.5862116 -3.4737202 -3.4736152 -2.2206119 -2.2205359 -2.2200506 -2.2200417 -2.2199871 -2.2199759 -2.2198878 -2.2198738 -2.2189155 -2.2188776 -1.4123964 -1.4120456 -1.4112967 -1.4104306 -1.4093450 -1.4087533 -0.4621929 -0.4275092 0.0060838 0.0222664 0.0875734 0.1070450 0.1158512 0.1500123 0.1767124 0.2123652 0.2353477 0.2457614 0.2510938 0.2603938 0.3552361 0.3640202 0.3851688 0.4351894 0.5474186 0.6618807 0.7408530 0.7908578 0.8410548 0.8576540 0.8884868 0.9007301 1.0431196 1.0596921 1.0967313 1.0973105 1.1703441 1.2120906 1.2465373 1.2956881 1.3849861 1.4471478 1.5002800 1.5362999 1.5665167 1.5977530 1.6515864 1.6535581 1.6694304 1.7140898 1.7261441 1.7718807 1.7750466 1.8210788 1.8725936 1.9392889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1535.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 801.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 277.666 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.532 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.19231 0.38462 0.00000 521 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968832 -3.5953537 -3.5935144 -3.5920035 -3.5865924 -3.5862640 -3.4737067 -3.4736247 -2.2205871 -2.2205168 -2.2200549 -2.2200490 -2.2200180 -2.2200147 -2.2199059 -2.2198744 -2.2189104 -2.2189055 -1.4124573 -1.4121840 -1.4111658 -1.4105084 -1.4092887 -1.4087979 -0.4576749 -0.4255386 0.0078508 0.0209338 0.0877537 0.1111163 0.1208932 0.1433878 0.1824596 0.2023167 0.2332123 0.2418661 0.2477433 0.2595170 0.3434983 0.3535798 0.3802578 0.4006040 0.6232277 0.6405832 0.7542092 0.7856765 0.8364928 0.8542878 0.8798476 0.9481605 0.9804648 1.0403141 1.1131417 1.1180586 1.2232908 1.2696729 1.2881172 1.2900937 1.3223591 1.4216636 1.4285894 1.4633849 1.5508014 1.5556698 1.6389756 1.6670864 1.7029435 1.7153118 1.7762522 1.8464962 1.8548305 1.8906399 1.9630461 1.9851253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1316.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 329.845 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.766 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.19231 0.38462 0.07143 522 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968826 -3.5953544 -3.5935144 -3.5920033 -3.5865928 -3.5862633 -3.4737066 -3.4736247 -2.2205949 -2.2205152 -2.2200674 -2.2200420 -2.2200290 -2.2200145 -2.2199045 -2.2198738 -2.2189054 -2.2188932 -1.4124576 -1.4121844 -1.4111666 -1.4105088 -1.4092873 -1.4087979 -0.4575433 -0.4256429 0.0074719 0.0204312 0.0881237 0.1111516 0.1208302 0.1436446 0.1824247 0.2024644 0.2331745 0.2418954 0.2477539 0.2594425 0.3431736 0.3545864 0.3817498 0.4008199 0.6159381 0.6448072 0.7520568 0.7922181 0.8326138 0.8426810 0.8902355 0.9508240 0.9734295 1.0536849 1.1095150 1.1210158 1.2107097 1.2608579 1.2748250 1.3044224 1.3443144 1.3828314 1.4630118 1.4769108 1.5443479 1.5647743 1.6274127 1.6683567 1.6838328 1.7365377 1.7649954 1.8156678 1.8883261 1.8995065 1.9337088 1.9937521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1769.976 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 563.174 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.793 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.19231 0.38462 0.14286 523 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968827 -3.5953545 -3.5935144 -3.5920038 -3.5865930 -3.5862628 -3.4737065 -3.4736249 -2.2205926 -2.2205223 -2.2200723 -2.2200439 -2.2200287 -2.2200240 -2.2199071 -2.2198707 -2.2189040 -2.2188824 -1.4124582 -1.4121850 -1.4111688 -1.4105098 -1.4092834 -1.4087981 -0.4571691 -0.4259399 0.0064129 0.0190674 0.0891249 0.1112136 0.1206946 0.1443266 0.1823201 0.2028966 0.2330900 0.2419178 0.2477856 0.2592309 0.3431769 0.3565983 0.3855091 0.4019574 0.6026991 0.6483490 0.7522411 0.8020778 0.8123347 0.8445099 0.8987152 0.9343361 0.9927713 1.0723993 1.0985310 1.1287798 1.1926674 1.2439615 1.2645924 1.3048356 1.3621270 1.3882671 1.4746735 1.5112646 1.5428457 1.5827574 1.6021832 1.6692395 1.6755563 1.7253193 1.7424098 1.8155818 1.8743114 1.9057225 1.9456708 1.9836434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time 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)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1474.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 338.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 0.19231 0.38462 0.21429 524 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968824 -3.5953546 -3.5935143 -3.5920037 -3.5865934 -3.5862620 -3.4737063 -3.4736250 -2.2205811 -2.2205298 -2.2200717 -2.2200488 -2.2200293 -2.2200060 -2.2199051 -2.2198629 -2.2188913 -2.2188774 -1.4124587 -1.4121861 -1.4111715 -1.4105111 -1.4092778 -1.4087986 -0.4566140 -0.4263838 0.0049075 0.0171944 0.0904954 0.1112109 0.1205925 0.1452339 0.1821759 0.2035547 0.2330218 0.2418103 0.2478349 0.2589246 0.3444971 0.3585883 0.3891732 0.4056273 0.5880920 0.6473418 0.7559858 0.7942234 0.8087144 0.8528684 0.9007862 0.9178049 1.0280634 1.0684959 1.0930763 1.1328188 1.1890754 1.2292844 1.2572825 1.2809020 1.3775560 1.4316648 1.4749575 1.5178088 1.5644157 1.5824389 1.6159140 1.6591005 1.6817716 1.6864437 1.7293604 1.8029376 1.8605344 1.8901737 1.9585040 1.9882546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 970.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 313.038 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.766 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.19231 0.38462 0.28571 525 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968827 -3.5953543 -3.5935137 -3.5920037 -3.5865934 -3.5862627 -3.4737061 -3.4736253 -2.2205811 -2.2205291 -2.2200589 -2.2200455 -2.2200352 -2.2199988 -2.2198935 -2.2198734 -2.2188952 -2.2188905 -1.4124596 -1.4121870 -1.4111744 -1.4105126 -1.4092718 -1.4087992 -0.4559764 -0.4268989 0.0032755 0.0152232 0.0919358 0.1111004 0.1205711 0.1461410 0.1820230 0.2043290 0.2329953 0.2415259 0.2478828 0.2585835 0.3470140 0.3603556 0.3908321 0.4125652 0.5733475 0.6439729 0.7519090 0.7954764 0.8073857 0.8598361 0.8958935 0.9183632 1.0432797 1.0659551 1.0974574 1.1308814 1.1754237 1.2371630 1.2564160 1.2596030 1.3990679 1.4361814 1.4883318 1.5334328 1.5697732 1.5806313 1.6281251 1.6660802 1.6728289 1.6950178 1.7089645 1.7764988 1.8404756 1.8666143 1.9438912 1.9953787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1733.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1011.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 218.615 Mflops Seclr4(Backtransform (CPU)) : 0.040 235.781 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.7 K= 0.19231 0.38462 0.35714 526 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968826 -3.5953543 -3.5935134 -3.5920034 -3.5865927 -3.5862630 -3.4737059 -3.4736254 -2.2205733 -2.2205266 -2.2200582 -2.2200384 -2.2200058 -2.2199878 -2.2198868 -2.2198796 -2.2188945 -2.2188744 -1.4124603 -1.4121879 -1.4111770 -1.4105138 -1.4092660 -1.4087994 -0.4553798 -0.4273852 0.0018464 0.0135227 0.0931847 0.1109213 0.1206051 0.1468782 0.1818907 0.2050718 0.2330150 0.2411314 0.2479202 0.2582933 0.3498590 0.3618723 0.3913017 0.4205781 0.5599339 0.6406638 0.7433306 0.7903627 0.8222556 0.8617170 0.8928635 0.9234425 1.0251598 1.0915699 1.0987007 1.1283829 1.1604389 1.2385254 1.2409790 1.2864181 1.3863079 1.4403748 1.5076324 1.5517626 1.5668157 1.5786635 1.6253843 1.6664623 1.6853425 1.7004582 1.7223873 1.7637560 1.8139399 1.8352335 1.9062478 1.9834032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1336.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1061.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 312.506 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.615 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.19231 0.38462 0.42857 527 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5968823 -3.5953542 -3.5935128 -3.5920031 -3.5865934 -3.5862618 -3.4737057 -3.4736256 -2.2205716 -2.2205243 -2.2200480 -2.2200369 -2.2199939 -2.2199899 -2.2198846 -2.2198734 -2.2189057 -2.2188760 -1.4124607 -1.4121886 -1.4111789 -1.4105144 -1.4092621 -1.4087998 -0.4549530 -0.4277358 0.0008828 0.0123792 0.0940307 0.1107635 0.1206443 0.1473462 0.1818061 0.2056117 0.2330510 0.2407873 0.2479430 0.2581005 0.3520145 0.3629659 0.3914899 0.4269573 0.5501219 0.6384823 0.7379243 0.7813240 0.8445649 0.8617609 0.8931558 0.9160103 1.0281442 1.0765255 1.1091375 1.1205726 1.1750081 1.2287855 1.2374572 1.3131563 1.3634891 1.4491630 1.5055762 1.5548045 1.5741618 1.5820204 1.6381998 1.6636890 1.6750257 1.7162353 1.7393977 1.7658498 1.8001375 1.8206873 1.8624357 1.9487512 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) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1314.426 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1043.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 273.522 Mflops Seclr4(Backtransform (CPU)) : 0.050 185.468 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.2 K= 0.19231 0.38462 0.50000 528 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968822 -3.5953542 -3.5935122 -3.5920032 -3.5865929 -3.5862615 -3.4737057 -3.4736256 -2.2205707 -2.2205188 -2.2200386 -2.2200357 -2.2199776 -2.2199763 -2.2198842 -2.2198680 -2.2188982 -2.2188616 -1.4124609 -1.4121888 -1.4111793 -1.4105146 -1.4092606 -1.4087997 -0.4547980 -0.4278636 0.0005442 0.0119768 0.0943309 0.1107019 0.1206620 0.1475067 0.1817752 0.2058106 0.2330654 0.2406530 0.2479521 0.2580374 0.3528052 0.3633709 0.3915711 0.4294255 0.5464462 0.6377338 0.7363286 0.7774847 0.8574006 0.8610626 0.9002575 0.9005200 1.0479780 1.0515789 1.1142896 1.1155448 1.1884948 1.2232556 1.2370324 1.3150265 1.3658031 1.4408390 1.5154336 1.5433322 1.5766731 1.5889592 1.6469463 1.6576570 1.6792404 1.7210195 1.7426265 1.7660166 1.7881255 1.8270274 1.8548705 1.9197707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1365.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 722.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 260.037 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.783 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 2.5 K= 0.19231 0.42308 0.00000 529 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967015 -3.5956692 -3.5932059 -3.5921857 -3.5865388 -3.5863165 -3.4736918 -3.4736365 -2.2205484 -2.2205158 -2.2200692 -2.2200535 -2.2200355 -2.2200348 -2.2199039 -2.2198978 -2.2189072 -2.2189028 -1.4124926 -1.4123059 -1.4110483 -1.4106024 -1.4091968 -1.4088612 -0.4500192 -0.4280421 0.0039454 0.0118758 0.0985757 0.1152201 0.1229958 0.1391046 0.1866717 0.1971128 0.2327553 0.2391438 0.2459513 0.2564228 0.3395656 0.3472155 0.3820036 0.3974722 0.6248889 0.6386066 0.7482581 0.7719976 0.8438943 0.8546993 0.8985816 0.9452846 0.9717042 1.0113832 1.1345685 1.1535662 1.2485450 1.2861713 1.2915722 1.3130112 1.3231243 1.4035886 1.4212164 1.4419034 1.5079034 1.5515876 1.6579656 1.6929184 1.7237282 1.7284786 1.7824095 1.8394031 1.8412925 1.9019829 1.9684115 1.9763675 1.9961513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 2.720 44.795 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 850.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 331.543 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.516 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 4.7 K= 0.19231 0.42308 0.07143 530 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967013 -3.5956689 -3.5932061 -3.5921861 -3.5865384 -3.5863159 -3.4736918 -3.4736365 -2.2205567 -2.2205146 -2.2200625 -2.2200474 -2.2200326 -2.2200269 -2.2199022 -2.2198813 -2.2189022 -2.2188839 -1.4124927 -1.4123062 -1.4110487 -1.4106030 -1.4091954 -1.4088610 -0.4499174 -0.4281010 0.0035577 0.0114296 0.0986731 0.1150676 0.1231694 0.1394810 0.1866391 0.1972626 0.2326666 0.2390599 0.2459716 0.2563312 0.3396907 0.3485236 0.3831126 0.3978158 0.6181615 0.6402096 0.7485167 0.7785889 0.8411415 0.8464354 0.8985122 0.9415670 0.9718557 1.0331080 1.1300846 1.1522729 1.2396604 1.2673472 1.2771911 1.3260413 1.3500172 1.3781158 1.4408814 1.4637042 1.5064689 1.5526997 1.6576000 1.6784454 1.6992053 1.7497425 1.7697732 1.8239262 1.8785169 1.9017822 1.9503201 1.9825549 1.9867670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3020.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1035.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 331.020 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.298 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.19231 0.42308 0.14286 531 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967011 -3.5956693 -3.5932063 -3.5921861 -3.5865375 -3.5863154 -3.4736917 -3.4736366 -2.2205562 -2.2205256 -2.2200584 -2.2200448 -2.2200281 -2.2200228 -2.2198914 -2.2198683 -2.2188761 -2.2188710 -1.4124933 -1.4123070 -1.4110506 -1.4106039 -1.4091920 -1.4088602 -0.4496285 -0.4282689 0.0024765 0.0102033 0.0989561 0.1146024 0.1237124 0.1404651 0.1865477 0.1976792 0.2324326 0.2387918 0.2460277 0.2560913 0.3407033 0.3514288 0.3862176 0.3990725 0.6053505 0.6386314 0.7532170 0.7905156 0.8216933 0.8466935 0.8983943 0.9187311 1.0023068 1.0677905 1.1154421 1.1479252 1.2183151 1.2487279 1.2599883 1.3221233 1.3715306 1.4000168 1.4535188 1.4977804 1.5120474 1.5587237 1.6366628 1.6587628 1.7034050 1.7074386 1.7796354 1.8235741 1.8851664 1.9171539 1.9420775 1.9798230 1.9865439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 987.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 329.303 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.516 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 0.19231 0.42308 0.21429 532 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967008 -3.5956695 -3.5932057 -3.5921861 -3.5865389 -3.5863157 -3.4736916 -3.4736367 -2.2205539 -2.2205227 -2.2200529 -2.2200439 -2.2200305 -2.2200215 -2.2199025 -2.2198662 -2.2188929 -2.2188764 -1.4124942 -1.4123081 -1.4110528 -1.4106054 -1.4091876 -1.4088601 -0.4492012 -0.4285219 0.0009337 0.0084859 0.0993807 0.1138991 0.1245554 0.1417409 0.1864271 0.1982935 0.2321411 0.2383077 0.2460972 0.2557697 0.3430299 0.3545637 0.3902567 0.4021124 0.5910615 0.6328393 0.7590720 0.7956286 0.8087989 0.8524142 0.8954066 0.9046117 1.0412771 1.0873987 1.1029884 1.1395277 1.1966685 1.2340626 1.2522745 1.3048597 1.3942101 1.4424581 1.4669106 1.4892203 1.5428838 1.5780914 1.6119980 1.6453624 1.6754999 1.7133713 1.7628625 1.8201181 1.8606561 1.9259420 1.9548744 1.9751263 1.9961256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1740.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 850.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 206.512 Mflops Seclr4(Backtransform (CPU)) : 0.040 236.442 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.9 K= 0.19231 0.42308 0.28571 533 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967010 -3.5956693 -3.5932056 -3.5921861 -3.5865387 -3.5863156 -3.4736914 -3.4736368 -2.2205537 -2.2205231 -2.2200515 -2.2200447 -2.2200350 -2.2200112 -2.2198930 -2.2198729 -2.2188888 -2.2188851 -1.4124951 -1.4123091 -1.4110554 -1.4106070 -1.4091827 -1.4088595 -0.4487116 -0.4288176 -0.0007478 0.0066431 0.0998812 0.1131321 0.1254810 0.1429920 0.1863061 0.1990029 0.2318824 0.2376847 0.2461598 0.2554544 0.3462006 0.3572847 0.3935260 0.4078413 0.5768246 0.6258951 0.7543072 0.7898219 0.8157728 0.8613084 0.8891274 0.9077952 1.0554062 1.0830475 1.1218926 1.1270712 1.1763389 1.2365552 1.2513676 1.2917015 1.4185146 1.4401414 1.4900055 1.5003422 1.5503398 1.5721511 1.6219291 1.6494600 1.6650114 1.7242604 1.7408671 1.7998457 1.8384882 1.9052810 1.9525152 1.9750303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.2 Wall Time for VxV (hns) : 0.2 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.310 389.750 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 755.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 211.969 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 1.6, HNS = 3.4, HORB = 0.0, DIAG = 3.1 K= 0.19231 0.42308 0.35714 534 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967010 -3.5956689 -3.5932052 -3.5921860 -3.5865380 -3.5863154 -3.4736913 -3.4736370 -2.2205521 -2.2205213 -2.2200503 -2.2200438 -2.2200106 -2.2200009 -2.2198862 -2.2198744 -2.2188888 -2.2188727 -1.4124960 -1.4123100 -1.4110577 -1.4106083 -1.4091779 -1.4088586 -0.4482551 -0.4290995 -0.0022294 0.0050294 0.1003554 0.1124760 0.1262663 0.1439987 0.1862111 0.1996683 0.2316939 0.2370483 0.2462068 0.2552084 0.3492892 0.3593975 0.3957362 0.4149882 0.5640830 0.6200763 0.7444310 0.7783910 0.8362318 0.8662277 0.8889735 0.9177166 1.0284065 1.0942566 1.1149310 1.1381708 1.1739038 1.2388117 1.2594352 1.2926824 1.3995739 1.4475431 1.5034484 1.5167884 1.5486520 1.5600581 1.6379096 1.6537587 1.6976281 1.7100498 1.7518573 1.7787261 1.8169669 1.8750852 1.9221137 1.9643207 1.9959060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1682.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1009.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 303.994 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.406 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.19231 0.42308 0.42857 535 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967006 -3.5956690 -3.5932043 -3.5921859 -3.5865384 -3.5863144 -3.4736911 -3.4736370 -2.2205441 -2.2205186 -2.2200370 -2.2200316 -2.2199902 -2.2199865 -2.2198781 -2.2198621 -2.2188932 -2.2188658 -1.4124967 -1.4123104 -1.4110592 -1.4106090 -1.4091746 -1.4088582 -0.4479297 -0.4293043 -0.0032349 0.0039337 0.1006996 0.1120438 0.1267750 0.1446401 0.1861508 0.2001417 0.2315844 0.2365698 0.2462356 0.2550580 0.3514462 0.3607705 0.3972067 0.4209092 0.5548730 0.6163836 0.7375872 0.7683473 0.8574609 0.8680516 0.8933382 0.9211751 1.0175897 1.0619837 1.1272339 1.1427796 1.1935611 1.2396076 1.2548181 1.3169727 1.3679496 1.4423956 1.5143135 1.5231310 1.5449708 1.5646889 1.6427559 1.6698653 1.6871796 1.7433197 1.7615868 1.7768188 1.8047307 1.8497080 1.8822708 1.9252325 1.9924759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1039.984 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 247.615 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.967 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 0.19231 0.42308 0.50000 536 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967008 -3.5956694 -3.5932048 -3.5921875 -3.5865394 -3.5863150 -3.4736911 -3.4736371 -2.2205608 -2.2205247 -2.2200593 -2.2200417 -2.2200086 -2.2199958 -2.2198846 -2.2198778 -2.2188955 -2.2188810 -1.4124973 -1.4123110 -1.4110599 -1.4106095 -1.4091736 -1.4088582 -0.4478117 -0.4293796 -0.0035912 0.0035456 0.1008237 0.1118910 0.1269475 0.1448569 0.1861236 0.2003113 0.2315432 0.2363836 0.2462347 0.2550023 0.3522008 0.3612478 0.3977514 0.4232269 0.5514454 0.6151299 0.7353378 0.7644248 0.8653340 0.8697703 0.9032883 0.9116450 1.0301489 1.0351024 1.1292754 1.1440322 1.2084237 1.2422898 1.2468245 1.3327289 1.3545146 1.4287842 1.5272477 1.5335489 1.5351004 1.5617737 1.6513977 1.6594822 1.7003811 1.7520243 1.7529836 1.7965183 1.8044092 1.8418351 1.8641452 1.8959735 1.9920692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.7 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 965.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 317.802 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.103 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.1, HORB = 0.0, DIAG = 2.0 K= 0.19231 0.46154 0.00000 537 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5964861 -3.5959653 -3.5929151 -3.5924010 -3.5864833 -3.5863713 -3.4736771 -3.4736492 -2.2205299 -2.2205072 -2.2200699 -2.2200572 -2.2200433 -2.2200420 -2.2199027 -2.2199016 -2.2188991 -2.2188990 -1.4124957 -1.4124008 -1.4109304 -1.4107053 -1.4091051 -1.4089348 -0.4429806 -0.4318170 0.0019678 0.0056844 0.1081030 0.1166857 0.1255186 0.1341386 0.1895998 0.1936689 0.2331884 0.2365685 0.2463191 0.2525589 0.3379874 0.3418939 0.3854566 0.3936738 0.6280118 0.6357393 0.7472592 0.7601743 0.8497015 0.8548578 0.9192051 0.9424792 0.9646300 0.9849597 1.1515921 1.1678735 1.2882927 1.2946566 1.2983354 1.3279890 1.3322936 1.3871661 1.4181683 1.4312458 1.4596932 1.5132209 1.6960202 1.7264045 1.7350397 1.7513364 1.7771519 1.8370038 1.8574845 1.8602009 1.9442714 1.9729521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 983.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 323.551 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.967 Mflops TIME HAMILT (CPU) = 0.2, HNS = 3.2, HORB = 0.0, DIAG = 1.9 K= 0.19231 0.46154 0.07143 538 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964857 -3.5959660 -3.5929146 -3.5924012 -3.5864832 -3.5863704 -3.4736771 -3.4736492 -2.2205372 -2.2205126 -2.2200580 -2.2200485 -2.2200443 -2.2200378 -2.2199034 -2.2198964 -2.2188952 -2.2188808 -1.4124959 -1.4124010 -1.4109307 -1.4107059 -1.4091040 -1.4089344 -0.4429133 -0.4318309 0.0015725 0.0052655 0.1078897 0.1162925 0.1260215 0.1346908 0.1895898 0.1937782 0.2330549 0.2364250 0.2463305 0.2524898 0.3385526 0.3431397 0.3863233 0.3941844 0.6224595 0.6344760 0.7499679 0.7661162 0.8475087 0.8496854 0.9075661 0.9291529 0.9785003 1.0111648 1.1473282 1.1647231 1.2633766 1.2781939 1.2893908 1.3464292 1.3579335 1.3812243 1.4200442 1.4534708 1.4610450 1.5153786 1.6816374 1.6993931 1.7315465 1.7551690 1.7877942 1.8385111 1.8621834 1.8731764 1.9418127 1.9680862 1.9992474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1980.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1697.147 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 546.208 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.176 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.19231 0.46154 0.14286 539 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964855 -3.5959654 -3.5929150 -3.5924006 -3.5864816 -3.5863701 -3.4736770 -3.4736493 -2.2205338 -2.2205167 -2.2200453 -2.2200396 -2.2200282 -2.2200270 -2.2198890 -2.2198735 -2.2188658 -2.2188624 -1.4124963 -1.4124018 -1.4109322 -1.4107068 -1.4091013 -1.4089329 -0.4427228 -0.4318718 0.0004716 0.0041071 0.1073953 0.1153111 0.1273317 0.1360833 0.1895711 0.1940880 0.2326926 0.2360070 0.2463571 0.2523161 0.3404593 0.3461781 0.3888576 0.3958185 0.6108872 0.6284150 0.7583139 0.7779954 0.8325984 0.8469198 0.8979297 0.9061852 1.0154006 1.0500848 1.1331373 1.1552267 1.2284003 1.2465553 1.2887159 1.3484620 1.3845994 1.4067152 1.4299405 1.4579222 1.4962856 1.5255726 1.6411962 1.6631593 1.7289646 1.7470443 1.8107281 1.8239966 1.8734786 1.8932947 1.9333570 1.9771968 1.9908060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1704.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 542.289 Mflops Seclr4(Backtransform (CPU)) : 0.020 472.594 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.19231 0.46154 0.21429 540 MATRIX SIZE 710 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964852 -3.5959656 -3.5929149 -3.5924006 -3.5864827 -3.5863706 -3.4736770 -3.4736493 -2.2205340 -2.2205160 -2.2200402 -2.2200372 -2.2200271 -2.2200210 -2.2198834 -2.2198699 -2.2188740 -2.2188678 -1.4124973 -1.4124028 -1.4109343 -1.4107084 -1.4090978 -1.4089315 -0.4424425 -0.4319360 -0.0010988 0.0024666 0.1068706 0.1141280 0.1290031 0.1378054 0.1895520 0.1945307 0.2322032 0.2353679 0.2463879 0.2520905 0.3435691 0.3498641 0.3926329 0.3989250 0.5975120 0.6190962 0.7651943 0.7846440 0.8222032 0.8478527 0.8906055 0.8964134 1.0561194 1.0888156 1.1080665 1.1383598 1.2007835 1.2237502 1.2895914 1.3379030 1.4113621 1.4345311 1.4454667 1.4593023 1.5275624 1.5543551 1.6047163 1.6236495 1.7190090 1.7560256 1.7873803 1.8395530 1.8515095 1.9056608 1.9377186 1.9764393 1.9949096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1325.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 994.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 208.391 Mflops Seclr4(Backtransform (CPU)) : 0.040 236.297 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.8 K= 0.19231 0.46154 0.28571 541 MATRIX SIZE 710 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964852 -3.5959655 -3.5929148 -3.5924010 -3.5864821 -3.5863703 -3.4736769 -3.4736494 -2.2205343 -2.2205187 -2.2200482 -2.2200393 -2.2200277 -2.2200112 -2.2198829 -2.2198693 -2.2188752 -2.2188702 -1.4124986 -1.4124040 -1.4109366 -1.4107102 -1.4090939 -1.4089297 -0.4421233 -0.4320147 -0.0028131 0.0006882 0.1064757 0.1130470 0.1306151 0.1394397 0.1895490 0.1950345 0.2317208 0.2346390 0.2464118 0.2518860 0.3471579 0.3533156 0.3966907 0.4038987 0.5843114 0.6094720 0.7597953 0.7785077 0.8306752 0.8578301 0.8860406 0.8979130 1.0716071 1.0988752 1.1090805 1.1246151 1.1855691 1.2169724 1.2918805 1.3280654 1.4316629 1.4406250 1.4471291 1.4870818 1.5324543 1.5543939 1.6058203 1.6295317 1.7042857 1.7460250 1.7824505 1.8227743 1.8464122 1.9046265 1.9346139 1.9637606 1.9878991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1503.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1002.623 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 308.499 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.19231 0.46154 0.35714 542 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964856 -3.5959654 -3.5929143 -3.5924014 -3.5864826 -3.5863702 -3.4736768 -3.4736495 -2.2205334 -2.2205206 -2.2200427 -2.2200381 -2.2200362 -2.2200029 -2.2198854 -2.2198784 -2.2188815 -2.2188776 -1.4124997 -1.4124050 -1.4109385 -1.4107119 -1.4090905 -1.4089283 -0.4418280 -0.4320935 -0.0043301 -0.0008815 0.1062416 0.1122225 0.1318916 0.1407248 0.1895563 0.1955001 0.2313229 0.2339605 0.2464299 0.2517239 0.3503344 0.3560098 0.4003004 0.4098931 0.5728131 0.6015045 0.7488562 0.7664854 0.8503281 0.8682722 0.8882224 0.9066894 1.0401533 1.0762272 1.1267140 1.1428135 1.1897518 1.2266687 1.2931089 1.3222383 1.4106416 1.4517385 1.4582174 1.5052449 1.5186197 1.5387548 1.6436668 1.6728732 1.6886519 1.7162759 1.7994324 1.8031415 1.8434385 1.8889752 1.9266337 1.9391452 1.9668575 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1689.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1109.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 459.411 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.201 Mflops TIME HAMILT (CPU) = 1.6, HNS = 3.4, HORB = 0.0, DIAG = 1.4 K= 0.19231 0.46154 0.42857 543 MATRIX SIZE 708 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5964852 -3.5959656 -3.5929143 -3.5924012 -3.5864824 -3.5863697 -3.4736768 -3.4736495 -2.2205263 -2.2205163 -2.2200404 -2.2200354 -2.2200104 -2.2199985 -2.2198800 -2.2198747 -2.2188677 -2.2188628 -1.4125003 -1.4124056 -1.4109399 -1.4107128 -1.4090876 -1.4089269 -0.4416184 -0.4321530 -0.0053629 -0.0019522 0.1061348 0.1117171 0.1326925 0.1415351 0.1895720 0.1958287 0.2310689 0.2334842 0.2464350 0.2516315 0.3524324 0.3577067 0.4029640 0.4148584 0.5647368 0.5963119 0.7407745 0.7566691 0.8660113 0.8729556 0.8981985 0.9186279 1.0170974 1.0430967 1.1368479 1.1491345 1.2129142 1.2442333 1.2873099 1.3243412 1.3889922 1.4359672 1.4669008 1.4946873 1.5282392 1.5552474 1.6559460 1.6760126 1.6986780 1.7344675 1.7920022 1.8129552 1.8380050 1.8723243 1.8954148 1.9028531 1.9630531 1.9931913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1704.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 367.088 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.19231 0.46154 0.50000 544 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5964852 -3.5959656 -3.5929142 -3.5924013 -3.5864833 -3.5863700 -3.4736768 -3.4736495 -2.2205278 -2.2205109 -2.2200393 -2.2200390 -2.2200114 -2.2200072 -2.2198804 -2.2198697 -2.2188817 -2.2188689 -1.4125006 -1.4124059 -1.4109405 -1.4107131 -1.4090868 -1.4089268 -0.4415425 -0.4321752 -0.0057286 -0.0023314 0.1061051 0.1115464 0.1329631 0.1418092 0.1895790 0.1959470 0.2309762 0.2333092 0.2464368 0.2515973 0.3531548 0.3582838 0.4039671 0.4167984 0.5617871 0.5945103 0.7379580 0.7529845 0.8698392 0.8746668 0.9107608 0.9189584 1.0163833 1.0208230 1.1384003 1.1502974 1.2288087 1.2531468 1.2800184 1.3269830 1.3823350 1.4209992 1.4745332 1.4838660 1.5444305 1.5597813 1.6518316 1.6604700 1.7213150 1.7593064 1.7876026 1.8083478 1.8449824 1.8646377 1.8749969 1.8806873 1.9635064 1.9892424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3058.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1529.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 582.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.207 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.19231 0.50000 0.00000 545 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5962399 -3.5962399 -3.5926450 -3.5926450 -3.5864271 -3.5864271 -3.4736629 -3.4736629 -2.2205246 -2.2205246 -2.2200586 -2.2200586 -2.2200424 -2.2200424 -2.2199053 -2.2199053 -2.2188997 -2.2188997 -1.4124649 -1.4124649 -1.4108154 -1.4108154 -1.4090169 -1.4090169 -0.4368398 -0.4368398 0.0024317 0.0024317 0.1145528 0.1145528 0.1291723 0.1291723 0.1915536 0.1915536 0.2344995 0.2344995 0.2488056 0.2488056 0.3387511 0.3387511 0.3895313 0.3895313 0.6319480 0.6319480 0.7515063 0.7515063 0.8534125 0.8534125 0.9361089 0.9361089 0.9667109 0.9667109 1.1639371 1.1639371 1.2979792 1.2979792 1.3321839 1.3321839 1.3449332 1.3449332 1.4259845 1.4259845 1.4675737 1.4675737 1.7241129 1.7241129 1.7539068 1.7539068 1.8023644 1.8023644 1.8543907 1.8543907 1.9490624 1.9490624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1654.520 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 584.730 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.19231 0.50000 0.07143 546 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5962393 -3.5962393 -3.5926451 -3.5926451 -3.5864268 -3.5864268 -3.4736628 -3.4736628 -2.2205244 -2.2205244 -2.2200530 -2.2200530 -2.2200376 -2.2200376 -2.2199032 -2.2199032 -2.2188954 -2.2188954 -1.4124651 -1.4124651 -1.4108158 -1.4108158 -1.4090162 -1.4090162 -0.4368114 -0.4368114 0.0020275 0.0020275 0.1141040 0.1141040 0.1298393 0.1298393 0.1916024 0.1916024 0.2343418 0.2343418 0.2487796 0.2487796 0.3397107 0.3397107 0.3902169 0.3902169 0.6282149 0.6282149 0.7561685 0.7561685 0.8504401 0.8504401 0.9175303 0.9175303 0.9922078 0.9922078 1.1601556 1.1601556 1.2711851 1.2711851 1.3381906 1.3381906 1.3635927 1.3635927 1.4289898 1.4289898 1.4745906 1.4745906 1.6961273 1.6961273 1.7646572 1.7646572 1.8056451 1.8056451 1.8617462 1.8617462 1.9489625 1.9489625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1325.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 263.655 Mflops Seclr4(Backtransform (CPU)) : 0.020 466.292 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 0.19231 0.50000 0.14286 547 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5962392 -3.5962392 -3.5926453 -3.5926453 -3.5864257 -3.5864257 -3.4736628 -3.4736628 -2.2205235 -2.2205235 -2.2200467 -2.2200467 -2.2200381 -2.2200381 -2.2198755 -2.2198755 -2.2188618 -2.2188618 -1.4124657 -1.4124657 -1.4108171 -1.4108171 -1.4090140 -1.4090140 -0.4367314 -0.4367314 0.0009044 0.0009044 0.1130552 0.1130552 0.1314876 0.1314876 0.1917305 0.1917305 0.2339044 0.2339044 0.2487160 0.2487160 0.3423376 0.3423376 0.3922810 0.3922810 0.6188304 0.6188304 0.7668748 0.7668748 0.8420348 0.8420348 0.8995012 0.8995012 1.0316852 1.0316852 1.1479183 1.1479183 1.2358450 1.2358450 1.3374665 1.3374665 1.3949279 1.3949279 1.4339532 1.4339532 1.4985106 1.4985106 1.6510730 1.6510730 1.7679028 1.7679028 1.8113892 1.8113892 1.8710682 1.8710682 1.9517549 1.9517549 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1971.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1419.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 333.235 Mflops Seclr4(Backtransform (CPU)) : 0.020 463.669 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.19231 0.50000 0.21429 548 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5962386 -3.5962386 -3.5926453 -3.5926453 -3.5864263 -3.5864263 -3.4736628 -3.4736628 -2.2205264 -2.2205264 -2.2200370 -2.2200370 -2.2200203 -2.2200203 -2.2198703 -2.2198703 -2.2188714 -2.2188714 -1.4124669 -1.4124669 -1.4108188 -1.4108188 -1.4090115 -1.4090115 -0.4366162 -0.4366162 -0.0006940 -0.0006940 0.1118962 0.1118962 0.1334710 0.1334710 0.1919266 0.1919266 0.2332833 0.2332833 0.2486343 0.2486343 0.3459481 0.3459481 0.3957013 0.3957013 0.6070612 0.6070612 0.7739567 0.7739567 0.8365000 0.8365000 0.8914812 0.8914812 1.0724594 1.0724594 1.1254646 1.1254646 1.2102230 1.2102230 1.3359231 1.3359231 1.4157984 1.4157984 1.4437664 1.4437664 1.5329483 1.5329483 1.6098067 1.6098067 1.7582094 1.7582094 1.8175771 1.8175771 1.8689110 1.8689110 1.9502798 1.9502798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1626.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 627.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 466.292 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.19231 0.50000 0.28571 549 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5962389 -3.5962389 -3.5926452 -3.5926452 -3.5864262 -3.5864262 -3.4736628 -3.4736628 -2.2205269 -2.2205269 -2.2200417 -2.2200417 -2.2200192 -2.2200192 -2.2198836 -2.2198836 -2.2188761 -2.2188761 -1.4124681 -1.4124681 -1.4108208 -1.4108208 -1.4090088 -1.4090088 -0.4364879 -0.4364879 -0.0024369 -0.0024369 0.1109190 0.1109190 0.1353165 0.1353165 0.1921484 0.1921484 0.2326244 0.2326244 0.2485592 0.2485592 0.3496661 0.3496661 0.4002075 0.4002075 0.5953911 0.5953911 0.7680677 0.7680677 0.8458807 0.8458807 0.8901408 0.8901408 1.0899740 1.0899740 1.1136931 1.1136931 1.1995642 1.1995642 1.3335077 1.3335077 1.4200354 1.4200354 1.4653249 1.4653249 1.5363624 1.5363624 1.6130492 1.6130492 1.7353232 1.7353232 1.8238065 1.8238065 1.8653706 1.8653706 1.9394417 1.9394417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1491.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 524.412 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.1, HORB = 0.0, DIAG = 1.2 K= 0.19231 0.50000 0.35714 550 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5962389 -3.5962389 -3.5926452 -3.5926452 -3.5864262 -3.5864262 -3.4736628 -3.4736628 -2.2205255 -2.2205255 -2.2200381 -2.2200381 -2.2200058 -2.2200058 -2.2198842 -2.2198842 -2.2188808 -2.2188808 -1.4124689 -1.4124689 -1.4108226 -1.4108226 -1.4090063 -1.4090063 -0.4363724 -0.4363724 -0.0039793 -0.0039793 0.1102246 0.1102246 0.1367524 0.1367524 0.1923590 0.1923590 0.2320503 0.2320503 0.2485015 0.2485015 0.3527270 0.3527270 0.4050277 0.4050277 0.5855255 0.5855255 0.7563679 0.7563679 0.8621163 0.8621163 0.8952504 0.8952504 1.0569771 1.0569771 1.1366056 1.1366056 1.2078983 1.2078983 1.3285417 1.3285417 1.4197142 1.4197142 1.4727830 1.4727830 1.5238368 1.5238368 1.6589406 1.6589406 1.7052914 1.7052914 1.8280340 1.8280340 1.8653177 1.8653177 1.9223191 1.9223191 1.9759650 1.9759650 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) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1971.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1543.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 468.508 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.467 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.19231 0.50000 0.42857 551 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5962390 -3.5962390 -3.5926451 -3.5926451 -3.5864259 -3.5864259 -3.4736628 -3.4736628 -2.2205188 -2.2205188 -2.2200399 -2.2200399 -2.2200078 -2.2200078 -2.2198740 -2.2198740 -2.2188651 -2.2188651 -1.4124698 -1.4124698 -1.4108238 -1.4108238 -1.4090042 -1.4090042 -0.4362919 -0.4362919 -0.0050320 -0.0050320 0.1098214 0.1098214 0.1376484 0.1376484 0.1925135 0.1925135 0.2316636 0.2316636 0.2484659 0.2484659 0.3546786 0.3546786 0.4088571 0.4088571 0.5788467 0.5788467 0.7472727 0.7472727 0.8714235 0.8714235 0.9089973 0.9089973 1.0268936 1.0268936 1.1443857 1.1443857 1.2315409 1.2315409 1.3193503 1.3193503 1.4211428 1.4211428 1.4513633 1.4513633 1.5422791 1.5422791 1.6689463 1.6689463 1.7152468 1.7152468 1.8280455 1.8280455 1.8580918 1.8580918 1.9019075 1.9019075 1.9554079 1.9554079 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1954.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1034.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 426.540 Mflops Seclr4(Backtransform (CPU)) : 0.020 473.514 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.19231 0.50000 0.50000 552 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5962389 -3.5962389 -3.5926449 -3.5926449 -3.5864260 -3.5864260 -3.4736628 -3.4736628 -2.2205167 -2.2205167 -2.2200393 -2.2200393 -2.2199889 -2.2199889 -2.2198653 -2.2198653 -2.2188617 -2.2188617 -1.4124700 -1.4124700 -1.4108242 -1.4108242 -1.4090032 -1.4090032 -0.4362633 -0.4362633 -0.0054044 -0.0054044 0.1096910 0.1096910 0.1379502 0.1379502 0.1925694 0.1925694 0.2315264 0.2315264 0.2484558 0.2484558 0.3553440 0.3553440 0.4103311 0.4103311 0.5764676 0.5764676 0.7439743 0.7439743 0.8735567 0.8735567 0.9183263 0.9183263 1.0131462 1.0131462 1.1455764 1.1455764 1.2460879 1.2460879 1.3121926 1.3121926 1.4248433 1.4248433 1.4376853 1.4376853 1.5548005 1.5548005 1.6551643 1.6551643 1.7426649 1.7426649 1.8220479 1.8220479 1.8475499 1.8475499 1.8964186 1.8964186 1.9502601 1.9502601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1777.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1382.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 440.411 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.320 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.23077 0.23077 0.00000 553 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5972850 -3.5944894 -3.5943536 -3.5915894 -3.5867488 -3.5861154 -3.4737516 -3.4735941 -2.2206612 -2.2205253 -2.2200452 -2.2200382 -2.2200174 -2.2199727 -2.2198954 -2.2198646 -2.2189195 -2.2189105 -1.4121594 -1.4116916 -1.4115465 -1.4102729 -1.4095680 -1.4086742 -0.4822320 -0.4239563 0.0232037 0.0585086 0.0700010 0.0838651 0.1156648 0.1546165 0.1653835 0.2317972 0.2322418 0.2484039 0.2603532 0.2633838 0.3550883 0.3852047 0.3875051 0.4004655 0.6235972 0.6503410 0.7740086 0.8212036 0.8293756 0.8699323 0.8790756 0.8795575 0.9472007 1.0152952 1.1121210 1.1353281 1.1644454 1.1868478 1.2834843 1.3070261 1.3136769 1.4035027 1.4485107 1.4677928 1.5266314 1.5567487 1.6095524 1.6141201 1.6216213 1.7192221 1.8656663 1.8970490 1.9134212 1.9324597 1.9365858 1.9570916 1.9775492 1.9909816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1366.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 425.175 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.815 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.23077 0.23077 0.07143 554 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972854 -3.5944899 -3.5943545 -3.5915888 -3.5867486 -3.5861153 -3.4737515 -3.4735942 -2.2206829 -2.2205503 -2.2200573 -2.2200495 -2.2200174 -2.2199889 -2.2199095 -2.2198490 -2.2189245 -2.2189139 -1.4121590 -1.4116921 -1.4115481 -1.4102735 -1.4095659 -1.4086751 -0.4820331 -0.4241950 0.0230118 0.0578380 0.0701969 0.0845461 0.1154839 0.1547001 0.1653625 0.2318468 0.2324350 0.2489894 0.2603491 0.2633982 0.3551575 0.3808824 0.3863902 0.4058772 0.6208613 0.6539983 0.7704711 0.8141835 0.8304239 0.8678364 0.8795613 0.8946926 0.9465093 1.0177724 1.1000865 1.1004802 1.1968277 1.2006870 1.2846791 1.2972925 1.3293434 1.4003490 1.4485190 1.4544977 1.5251678 1.5425047 1.6112125 1.6256789 1.6380058 1.7304666 1.8442689 1.8739407 1.8949071 1.9215328 1.9440539 1.9746553 1.9775503 1.9999762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1807.159 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1355.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 443.864 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.242 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.23077 0.23077 0.14286 555 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972853 -3.5944902 -3.5943540 -3.5915884 -3.5867484 -3.5861145 -3.4737512 -3.4735945 -2.2206765 -2.2205535 -2.2200587 -2.2200563 -2.2200056 -2.2199803 -2.2199021 -2.2198532 -2.2189226 -2.2189046 -1.4121581 -1.4116925 -1.4115518 -1.4102741 -1.4095597 -1.4086772 -0.4814672 -0.4248718 0.0224920 0.0561163 0.0707552 0.0862869 0.1149730 0.1549203 0.1652995 0.2319916 0.2330496 0.2505747 0.2603511 0.2634029 0.3553894 0.3744426 0.3833259 0.4154722 0.6130495 0.6646432 0.7642499 0.7976488 0.8317447 0.8762639 0.8793510 0.9177753 0.9444840 1.0264103 1.0552797 1.0783935 1.2274460 1.2296216 1.2870115 1.2964775 1.3521366 1.3839146 1.4427022 1.4501384 1.5010019 1.5219394 1.6363891 1.6438362 1.6650653 1.7543539 1.8002048 1.8335662 1.8791357 1.8960849 1.9222143 1.9749304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.1 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 499.740 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.260 297.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 384.416 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.569 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.5, HORB = 0.0, DIAG = 2.8 K= 0.23077 0.23077 0.21429 556 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972852 -3.5944902 -3.5943539 -3.5915881 -3.5867489 -3.5861143 -3.4737508 -3.4735948 -2.2206723 -2.2205493 -2.2200567 -2.2200499 -2.2199734 -2.2199719 -2.2198964 -2.2198458 -2.2189171 -2.2188912 -1.4121566 -1.4116932 -1.4115567 -1.4102754 -1.4095513 -1.4086808 -0.4806248 -0.4258746 0.0217907 0.0539187 0.0715872 0.0884629 0.1142064 0.1551916 0.1651968 0.2322066 0.2340555 0.2527071 0.2603436 0.2634129 0.3558103 0.3695827 0.3789925 0.4251245 0.6015963 0.6814004 0.7603883 0.7794461 0.8331035 0.8780817 0.8858163 0.9396507 0.9412160 1.0126481 1.0429987 1.0614461 1.2411487 1.2494270 1.2883828 1.3137144 1.3600991 1.3791140 1.4393649 1.4578225 1.4686469 1.5124858 1.6482508 1.6640460 1.7028529 1.7586184 1.7691132 1.7980444 1.8478518 1.8853729 1.9111912 1.9702488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2509.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1344.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 414.730 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.23077 0.23077 0.28571 557 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972852 -3.5944895 -3.5943543 -3.5915880 -3.5867496 -3.5861151 -3.4737504 -3.4735952 -2.2206515 -2.2205569 -2.2200446 -2.2200363 -2.2199753 -2.2199627 -2.2199017 -2.2198706 -2.2189315 -2.2188907 -1.4121549 -1.4116940 -1.4115625 -1.4102767 -1.4095421 -1.4086854 -0.4796527 -0.4270252 0.0210799 0.0517359 0.0725508 0.0905549 0.1133172 0.1554295 0.1650707 0.2324371 0.2353188 0.2548539 0.2603310 0.2634139 0.3564666 0.3670005 0.3742150 0.4333358 0.5889829 0.7030226 0.7577424 0.7657431 0.8343879 0.8736285 0.8898474 0.9367086 0.9550791 0.9764829 1.0540178 1.0717156 1.2402662 1.2427007 1.2957581 1.3337502 1.3479985 1.4100967 1.4109825 1.4735258 1.4770548 1.5087492 1.6467706 1.6573072 1.7216525 1.7342488 1.7786727 1.7875248 1.8093109 1.9031187 1.9081366 1.9644336 1.9951058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 727 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 727 128 allocate hpanel 0.7 MB dimensions 727 128 allocate spanelus 0.7 MB dimensions 727 128 allocate slen 0.7 MB dimensions 727 128 allocate x2 0.7 MB dimensions 727 128 allocate legendre 9.2 MB dimensions 727 13 128 allocate al,bl (row) 0.2 MB dimensions 727 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 727 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2134.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1746.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 528.166 Mflops Seclr4(Backtransform (CPU)) : 0.020 495.496 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 0.23077 0.23077 0.35714 558 MATRIX SIZE 727 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972861 -3.5944901 -3.5943547 -3.5915876 -3.5867498 -3.5861158 -3.4737501 -3.4735956 -2.2206559 -2.2205404 -2.2200537 -2.2200479 -2.2199917 -2.2199702 -2.2199130 -2.2199026 -2.2189354 -2.2189022 -1.4121534 -1.4116949 -1.4115675 -1.4102783 -1.4095339 -1.4086895 -0.4787391 -0.4280994 0.0204979 0.0499218 0.0734592 0.0922289 0.1124698 0.1555897 0.1649365 0.2326552 0.2365898 0.2565282 0.2603250 0.2634201 0.3574261 0.3664631 0.3697062 0.4391647 0.5779671 0.7277833 0.7477811 0.7656059 0.8352318 0.8621692 0.8888167 0.9308282 0.9523991 0.9600839 1.0683103 1.1023391 1.2116692 1.2373964 1.2960189 1.3450255 1.3472378 1.3901265 1.4431169 1.4820939 1.5083664 1.5231213 1.6225407 1.6328122 1.6887008 1.7208431 1.7891983 1.7935639 1.8293617 1.9046012 1.9170865 1.9555095 1.9703096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2509.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1045.464 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 321.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.23077 0.23077 0.42857 559 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972853 -3.5944897 -3.5943547 -3.5915874 -3.5867491 -3.5861145 -3.4737498 -3.4735959 -2.2206564 -2.2205378 -2.2200489 -2.2200438 -2.2199681 -2.2199645 -2.2199131 -2.2198893 -2.2189319 -2.2188928 -1.4121524 -1.4116952 -1.4115708 -1.4102789 -1.4095279 -1.4086919 -0.4780835 -0.4288659 0.0201324 0.0487264 0.0741151 0.0933020 0.1118623 0.1556698 0.1648449 0.2328148 0.2375471 0.2575230 0.2603179 0.2634316 0.3586772 0.3660999 0.3670092 0.4423542 0.5706743 0.7397751 0.7522073 0.7686813 0.8354562 0.8435362 0.8861324 0.9254911 0.9420061 0.9590897 1.0958395 1.1308326 1.1756949 1.2352849 1.2777297 1.3493147 1.3494461 1.3887128 1.4743840 1.4851841 1.5400215 1.5555164 1.5966479 1.6080994 1.6443575 1.6886037 1.8085554 1.8137717 1.8692060 1.8851705 1.9142365 1.9265960 1.9896357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2108.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1650.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 575.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.242 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.23077 0.23077 0.50000 560 MATRIX SIZE 724 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5972863 -3.5944896 -3.5943548 -3.5915876 -3.5867492 -3.5861151 -3.4737497 -3.4735960 -2.2206573 -2.2205497 -2.2200504 -2.2200430 -2.2199763 -2.2199660 -2.2199024 -2.2198932 -2.2189526 -2.2188784 -1.4121523 -1.4116951 -1.4115720 -1.4102793 -1.4095260 -1.4086931 -0.4778446 -0.4291444 0.0200075 0.0483067 0.0743543 0.0936679 0.1116410 0.1556902 0.1648089 0.2328654 0.2379068 0.2578368 0.2603154 0.2634324 0.3595121 0.3644357 0.3673858 0.4433013 0.5681585 0.7369573 0.7650774 0.7701305 0.8318027 0.8354112 0.8848530 0.9236768 0.9393789 0.9581192 1.1258494 1.1298769 1.1579972 1.2345447 1.2653272 1.3503074 1.3505097 1.3907842 1.4868856 1.4912992 1.5465398 1.5915186 1.5923179 1.5945480 1.6098337 1.6666907 1.8246035 1.8427176 1.8484953 1.8780575 1.9202253 1.9216488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1643.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 509.001 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.23077 0.26923 0.00000 561 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973021 -3.5947041 -3.5941489 -3.5915801 -3.5867111 -3.5861502 -3.4737399 -3.4736004 -2.2206397 -2.2205301 -2.2200525 -2.2200496 -2.2200263 -2.2200175 -2.2199016 -2.2198498 -2.2189181 -2.2189025 -1.4122415 -1.4118349 -1.4114851 -1.4103103 -1.4095261 -1.4086944 -0.4753186 -0.4227053 0.0195627 0.0566237 0.0648539 0.0906881 0.1179753 0.1526319 0.1690554 0.2223472 0.2298128 0.2466100 0.2572472 0.2632371 0.3554255 0.3707104 0.3868338 0.3916733 0.6186781 0.6410435 0.7683121 0.8179758 0.8309261 0.8666663 0.8757200 0.9205345 0.9691140 1.0254229 1.0941554 1.1425364 1.1497020 1.1899728 1.3007655 1.3162635 1.3550553 1.4128768 1.4273703 1.4817314 1.5015646 1.5701490 1.5968302 1.6256284 1.6553471 1.7316260 1.8362368 1.8875763 1.9224316 1.9240452 1.9512578 1.9695039 1.9895151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1036.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 385.786 Mflops Seclr4(Backtransform (CPU)) : 0.430 22.303 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.23077 0.26923 0.07143 562 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973021 -3.5947035 -3.5941489 -3.5915795 -3.5867106 -3.5861501 -3.4737398 -3.4736005 -2.2206335 -2.2205329 -2.2200466 -2.2200381 -2.2200208 -2.2199965 -2.2199008 -2.2198453 -2.2189168 -2.2188937 -1.4122409 -1.4118350 -1.4114862 -1.4103106 -1.4095241 -1.4086951 -0.4751336 -0.4229134 0.0193074 0.0562230 0.0648110 0.0913154 0.1177684 0.1527419 0.1690288 0.2225091 0.2299298 0.2470708 0.2572490 0.2632428 0.3554243 0.3690148 0.3831477 0.3975049 0.6157296 0.6449921 0.7641589 0.8152834 0.8237856 0.8692015 0.8915394 0.9198533 0.9698088 1.0258724 1.0756885 1.1135586 1.1760326 1.2133730 1.2965485 1.3163949 1.3613249 1.4004668 1.4316063 1.4669867 1.5237471 1.5587192 1.6002816 1.6151731 1.6744591 1.7427501 1.8338106 1.8664809 1.8927715 1.9134249 1.9391675 1.9843923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1535.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 578.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.0, HORB = 0.0, DIAG = 1.2 K= 0.23077 0.26923 0.14286 563 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973019 -3.5947033 -3.5941487 -3.5915792 -3.5867105 -3.5861492 -3.4737395 -3.4736007 -2.2206247 -2.2205303 -2.2200530 -2.2200371 -2.2200002 -2.2199849 -2.2198961 -2.2198468 -2.2189092 -2.2188832 -1.4122400 -1.4118354 -1.4114896 -1.4103114 -1.4095185 -1.4086968 -0.4746069 -0.4235049 0.0186012 0.0550525 0.0648890 0.0929183 0.1171795 0.1530317 0.1689394 0.2229764 0.2302780 0.2482936 0.2572519 0.2632506 0.3554002 0.3656129 0.3790395 0.4065339 0.6078281 0.6556330 0.7573582 0.7916892 0.8332055 0.8745659 0.9148546 0.9203338 0.9721643 1.0277437 1.0436032 1.0815646 1.2108930 1.2463604 1.2904353 1.3141837 1.3654692 1.3901783 1.4401724 1.4605250 1.5219681 1.5373276 1.6155398 1.6302788 1.6946414 1.7668749 1.8127060 1.8331800 1.8564398 1.8899612 1.9142498 1.9976179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1622.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 444.343 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.23077 0.26923 0.21429 564 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973019 -3.5947043 -3.5941487 -3.5915796 -3.5867114 -3.5861490 -3.4737392 -3.4736010 -2.2206238 -2.2205335 -2.2200661 -2.2200415 -2.2199937 -2.2199840 -2.2198987 -2.2198581 -2.2188988 -2.2188769 -1.4122389 -1.4118362 -1.4114947 -1.4103129 -1.4095110 -1.4086995 -0.4738236 -0.4243827 0.0176071 0.0533490 0.0653176 0.0949229 0.1163009 0.1533946 0.1687965 0.2236867 0.2308493 0.2498772 0.2572436 0.2632504 0.3552633 0.3628863 0.3752758 0.4159404 0.5962039 0.6714779 0.7533852 0.7708331 0.8398179 0.8813227 0.9101531 0.9398802 0.9760427 1.0119085 1.0315337 1.0654574 1.2367749 1.2613923 1.2847212 1.3177255 1.3588658 1.4101919 1.4515553 1.4630210 1.4805348 1.5355171 1.6341281 1.6689337 1.7044838 1.7692953 1.7812451 1.8028056 1.8371884 1.8660706 1.9043011 1.9910261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1650.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 511.116 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.610 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.23077 0.26923 0.28571 565 MATRIX SIZE 724 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973022 -3.5947044 -3.5941489 -3.5915795 -3.5867121 -3.5861503 -3.4737389 -3.4736014 -2.2206324 -2.2205380 -2.2200655 -2.2200452 -2.2199999 -2.2199874 -2.2199079 -2.2198873 -2.2189259 -2.2188895 -1.4122375 -1.4118370 -1.4115003 -1.4103145 -1.4095026 -1.4087033 -0.4729200 -0.4253916 0.0165414 0.0515366 0.0660250 0.0968365 0.1152900 0.1537229 0.1686305 0.2244992 0.2315956 0.2513751 0.2572389 0.2632384 0.3549543 0.3615882 0.3722651 0.4245871 0.5827052 0.6909490 0.7474192 0.7615798 0.8416897 0.8847389 0.8980289 0.9488289 0.9741045 0.9960885 1.0313144 1.0793363 1.2226969 1.2598242 1.2967308 1.3262873 1.3688350 1.4286974 1.4376027 1.4732691 1.4823929 1.5355145 1.6428966 1.6892808 1.7040329 1.7359229 1.7735466 1.7949133 1.8151016 1.8555970 1.9151238 1.9699744 1.9928403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2519.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1453.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 453.974 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.23077 0.26923 0.35714 566 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973028 -3.5947042 -3.5941480 -3.5915795 -3.5867121 -3.5861498 -3.4737385 -3.4736017 -2.2206294 -2.2205389 -2.2200681 -2.2200438 -2.2199976 -2.2199729 -2.2199034 -2.2198954 -2.2189270 -2.2188971 -1.4122362 -1.4118374 -1.4115050 -1.4103161 -1.4094947 -1.4087061 -0.4720711 -0.4263350 0.0156166 0.0499943 0.0667876 0.0983554 0.1143477 0.1539566 0.1684750 0.2252368 0.2324098 0.2524587 0.2572367 0.2632130 0.3546202 0.3609642 0.3708814 0.4315180 0.5700309 0.7104551 0.7381208 0.7668965 0.8383723 0.8750342 0.8877311 0.9482911 0.9650408 0.9934660 1.0452653 1.1094375 1.1863855 1.2548181 1.3089430 1.3289866 1.3819875 1.4030439 1.4641622 1.4868713 1.5130536 1.5467765 1.6291442 1.6624119 1.6811749 1.7197366 1.7873015 1.8039515 1.8153439 1.8546007 1.9226336 1.9333733 1.9966697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1075.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 285.127 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.23077 0.26923 0.42857 567 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973028 -3.5947043 -3.5941478 -3.5915794 -3.5867118 -3.5861486 -3.4737383 -3.4736020 -2.2206348 -2.2205401 -2.2200647 -2.2200538 -2.2199937 -2.2199704 -2.2198958 -2.2198870 -2.2189308 -2.2188849 -1.4122355 -1.4118376 -1.4115083 -1.4103170 -1.4094894 -1.4087082 -0.4714624 -0.4270094 0.0149971 0.0489749 0.0673662 0.0993163 0.1136750 0.1540840 0.1683652 0.2257364 0.2330629 0.2530436 0.2572304 0.2631902 0.3543912 0.3603086 0.3710749 0.4359729 0.5609844 0.7186253 0.7414308 0.7766919 0.8291500 0.8564578 0.8853664 0.9454095 0.9611146 0.9907316 1.0732538 1.1402188 1.1467918 1.2516521 1.2956994 1.3306642 1.3899575 1.4004563 1.4813342 1.5069988 1.5473204 1.5716776 1.6044332 1.6289877 1.6468286 1.6929332 1.7973612 1.8276232 1.8479054 1.8607420 1.8856246 1.9292473 1.9765118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 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) 70 Time for los (hamilt) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1636.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 563.846 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.23077 0.26923 0.50000 568 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973020 -3.5947041 -3.5941479 -3.5915792 -3.5867115 -3.5861497 -3.4737382 -3.4736020 -2.2206352 -2.2205343 -2.2200640 -2.2200572 -2.2199802 -2.2199788 -2.2198950 -2.2198827 -2.2189588 -2.2188794 -1.4122351 -1.4118378 -1.4115096 -1.4103173 -1.4094876 -1.4087090 -0.4712405 -0.4272551 0.0147805 0.0486195 0.0675825 0.0996448 0.1134273 0.1541248 0.1683269 0.2259052 0.2333132 0.2532209 0.2572277 0.2631806 0.3543016 0.3599933 0.3714162 0.4375044 0.5576997 0.7181255 0.7476486 0.7837188 0.8208856 0.8489877 0.8846235 0.9441601 0.9602860 0.9895419 1.1066448 1.1097487 1.1550978 1.2504962 1.2841990 1.3307376 1.3945529 1.4014911 1.4867815 1.5214624 1.5643935 1.5916447 1.5986719 1.6055209 1.6260542 1.6738511 1.8179970 1.8309669 1.8500741 1.8579613 1.8961997 1.9153889 1.9678539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1338.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 144.017 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.569 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 3.8 K= 0.23077 0.30769 0.00000 569 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972770 -3.5950496 -3.5938123 -3.5916112 -3.5866694 -3.5861890 -3.4737273 -3.4736078 -2.2206197 -2.2205254 -2.2200516 -2.2200485 -2.2200264 -2.2200161 -2.2199047 -2.2198450 -2.2189119 -2.2188924 -1.4123312 -1.4119823 -1.4113959 -1.4103619 -1.4094686 -1.4087264 -0.4679055 -0.4219527 0.0144053 0.0426780 0.0737580 0.0985127 0.1200201 0.1504205 0.1733445 0.2132159 0.2280103 0.2442450 0.2539767 0.2632252 0.3554860 0.3576815 0.3823280 0.3871091 0.6132572 0.6341067 0.7574901 0.8031527 0.8406717 0.8668533 0.8786752 0.9639007 0.9770373 1.0514640 1.0797172 1.1122934 1.1685829 1.2060543 1.3121170 1.3127782 1.3841293 1.4110948 1.4242847 1.4911196 1.4951434 1.5744655 1.6021068 1.6430305 1.6863482 1.7381306 1.7993761 1.8513378 1.8962890 1.9193867 1.9609582 1.9944016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.2 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1287.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 321.074 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.23077 0.30769 0.07143 570 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972769 -3.5950491 -3.5938124 -3.5916112 -3.5866693 -3.5861892 -3.4737272 -3.4736078 -2.2206138 -2.2205259 -2.2200562 -2.2200343 -2.2200196 -2.2200074 -2.2199059 -2.2198559 -2.2189155 -2.2188969 -1.4123309 -1.4119823 -1.4113970 -1.4103622 -1.4094670 -1.4087269 -0.4677375 -0.4221265 0.0141317 0.0424571 0.0735095 0.0990773 0.1197905 0.1505633 0.1733053 0.2133884 0.2281163 0.2445568 0.2539788 0.2632173 0.3551363 0.3568041 0.3808248 0.3907860 0.6096799 0.6384139 0.7537063 0.8096798 0.8193130 0.8742765 0.8944409 0.9590031 0.9816962 1.0459583 1.0632335 1.1188326 1.1625328 1.2307211 1.2986742 1.3229533 1.3815562 1.3884616 1.4454013 1.4825943 1.5187442 1.5721501 1.6039056 1.6173315 1.7099630 1.7420552 1.8010762 1.8417601 1.8695029 1.9218877 1.9407446 1.9948829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 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) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1602.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 511.947 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.532 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.23077 0.30769 0.14286 571 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972766 -3.5950498 -3.5938121 -3.5916108 -3.5866689 -3.5861880 -3.4737270 -3.4736080 -2.2206063 -2.2205290 -2.2200696 -2.2200362 -2.2200115 -2.2199907 -2.2199032 -2.2198447 -2.2189077 -2.2188746 -1.4123301 -1.4119827 -1.4114001 -1.4103629 -1.4094619 -1.4087280 -0.4672590 -0.4226209 0.0133723 0.0418291 0.0729725 0.1005063 0.1191457 0.1509428 0.1731891 0.2138908 0.2284295 0.2453702 0.2539822 0.2632036 0.3530205 0.3565071 0.3787027 0.3982277 0.6013689 0.6483856 0.7483387 0.7912180 0.8223879 0.8777358 0.9224210 0.9481480 0.9924413 1.0278998 1.0488845 1.0985874 1.1911626 1.2599488 1.2849494 1.3231581 1.3581435 1.4020127 1.4603391 1.4845566 1.5354644 1.5648702 1.5968292 1.6174814 1.7303660 1.7544017 1.7996201 1.8111257 1.8458968 1.8825108 1.9301786 1.9966792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1008.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 291.032 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 2.2 K= 0.23077 0.30769 0.21429 572 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972767 -3.5950500 -3.5938120 -3.5916121 -3.5866696 -3.5861879 -3.4737267 -3.4736083 -2.2206125 -2.2205304 -2.2200676 -2.2200543 -2.2200058 -2.2199964 -2.2198944 -2.2198679 -2.2188938 -2.2188875 -1.4123296 -1.4119831 -1.4114047 -1.4103645 -1.4094553 -1.4087301 -0.4665480 -0.4233561 0.0122871 0.0409026 0.0725209 0.1022635 0.1181994 0.1514319 0.1730134 0.2146720 0.2289268 0.2463568 0.2539777 0.2631453 0.3505708 0.3570453 0.3766798 0.4070710 0.5899842 0.6613678 0.7466927 0.7682726 0.8320629 0.8822820 0.9318468 0.9410979 1.0091768 1.0151456 1.0325069 1.0856127 1.2201978 1.2616100 1.2761203 1.3197058 1.3652547 1.4259206 1.4650894 1.4957912 1.5016650 1.5727150 1.6094312 1.6481012 1.7237048 1.7589692 1.7827434 1.7969431 1.8144519 1.8584206 1.9196709 1.9908842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1447.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 448.056 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.23077 0.30769 0.28571 573 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972770 -3.5950504 -3.5938118 -3.5916125 -3.5866697 -3.5861889 -3.4737264 -3.4736086 -2.2206126 -2.2205390 -2.2200700 -2.2200534 -2.2200019 -2.2199908 -2.2199050 -2.2198719 -2.2189071 -2.2188855 -1.4123290 -1.4119837 -1.4114098 -1.4103663 -1.4094477 -1.4087323 -0.4657285 -0.4242027 0.0111057 0.0398595 0.0723528 0.1039021 0.1171327 0.1518931 0.1728142 0.2155960 0.2295376 0.2472100 0.2539762 0.2630533 0.3487537 0.3579848 0.3752242 0.4160078 0.5766775 0.6756282 0.7413902 0.7617724 0.8331017 0.8858432 0.9131946 0.9464316 1.0128423 1.0147338 1.0291667 1.0935041 1.2017968 1.2673743 1.2846542 1.3184139 1.3889597 1.4423315 1.4555654 1.4907602 1.5129599 1.5741392 1.6277356 1.6786288 1.6998488 1.7436092 1.7743631 1.7862893 1.7915029 1.8406591 1.9221806 1.9586744 1.9939354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1505.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 448.056 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.23077 0.30769 0.35714 574 MATRIX SIZE 722 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972770 -3.5950501 -3.5938115 -3.5916124 -3.5866706 -3.5861886 -3.4737261 -3.4736089 -2.2206096 -2.2205187 -2.2200672 -2.2200514 -2.2200047 -2.2199976 -2.2198976 -2.2198885 -2.2189209 -2.2188893 -1.4123279 -1.4119840 -1.4114141 -1.4103677 -1.4094409 -1.4087347 -0.4649592 -0.4249963 0.0100625 0.0389153 0.0724296 0.1051621 0.1161572 0.1522410 0.1726332 0.2164784 0.2301683 0.2477362 0.2539832 0.2629398 0.3475217 0.3590060 0.3747614 0.4239066 0.5636817 0.6882605 0.7321632 0.7732110 0.8248380 0.8821006 0.8974076 0.9449133 1.0068268 1.0227478 1.0379153 1.1194331 1.1646612 1.2613440 1.3095581 1.3169562 1.3990888 1.4235508 1.4765778 1.5135081 1.5294253 1.5827581 1.6269389 1.6522320 1.7094600 1.7172181 1.7780957 1.7842224 1.7864431 1.8317835 1.9086442 1.9297704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.300 161.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 419.994 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.101 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 3.6 K= 0.23077 0.30769 0.42857 575 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972772 -3.5950501 -3.5938105 -3.5916123 -3.5866701 -3.5861875 -3.4737259 -3.4736091 -2.2206068 -2.2205197 -2.2200690 -2.2200502 -2.2200070 -2.2199764 -2.2198953 -2.2198833 -2.2189213 -2.2188805 -1.4123273 -1.4119841 -1.4114171 -1.4103687 -1.4094360 -1.4087361 -0.4644079 -0.4255645 0.0093522 0.0382623 0.0725876 0.1059371 0.1154783 0.1524442 0.1725078 0.2171119 0.2306556 0.2479620 0.2539865 0.2628518 0.3467672 0.3596870 0.3750948 0.4295380 0.5539640 0.6948271 0.7308728 0.7895001 0.8125948 0.8655129 0.8931691 0.9422385 1.0061714 1.0281308 1.0556386 1.1207376 1.1554011 1.2573679 1.3092367 1.3137763 1.4001322 1.4313653 1.4880315 1.5324944 1.5586462 1.5861739 1.6181103 1.6329869 1.6755609 1.7038049 1.7798718 1.7887423 1.8149777 1.8434872 1.8615874 1.9361803 1.9848572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1287.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 418.205 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.23077 0.30769 0.50000 576 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972766 -3.5950499 -3.5938107 -3.5916125 -3.5866698 -3.5861884 -3.4737258 -3.4736092 -2.2206197 -2.2205148 -2.2200691 -2.2200556 -2.2199956 -2.2199851 -2.2198956 -2.2198756 -2.2189526 -2.2188768 -1.4123270 -1.4119843 -1.4114182 -1.4103691 -1.4094344 -1.4087366 -0.4642071 -0.4257719 0.0091021 0.0380291 0.0726630 0.1061961 0.1152317 0.1525096 0.1724603 0.2173383 0.2308348 0.2480167 0.2539858 0.2628159 0.3465004 0.3599008 0.3753768 0.4316245 0.5503177 0.6959542 0.7328589 0.8005413 0.8048329 0.8550199 0.8926856 0.9411546 1.0065558 1.0285284 1.0823471 1.0894557 1.1691624 1.2558482 1.3013795 1.3111436 1.4086823 1.4326807 1.4929867 1.5401001 1.5655246 1.5974238 1.6126135 1.6288924 1.6580915 1.6896103 1.7806729 1.8050095 1.8242342 1.8281007 1.8694712 1.9273666 1.9725541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 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) : 0.4 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1316.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 431.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 469.106 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.23077 0.34615 0.00000 577 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972092 -3.5953865 -3.5934843 -3.5916849 -3.5866242 -3.5862314 -3.4737140 -3.4736162 -2.2205935 -2.2205012 -2.2200564 -2.2200536 -2.2200278 -2.2200074 -2.2199039 -2.2198484 -2.2189063 -2.2188845 -1.4124138 -1.4121247 -1.4112897 -1.4104279 -1.4093975 -1.4087704 -0.4602467 -0.4219467 0.0089694 0.0296597 0.0841050 0.1062088 0.1218513 0.1479722 0.1778568 0.2049605 0.2267365 0.2413842 0.2509025 0.2629357 0.3474678 0.3532089 0.3751411 0.3866685 0.6088683 0.6293201 0.7448742 0.7869371 0.8550362 0.8699190 0.8842384 0.9766522 0.9912280 1.0692627 1.0852983 1.0958159 1.1894641 1.2292621 1.3077327 1.3202953 1.3660490 1.4131711 1.4239896 1.5133881 1.5140682 1.5541563 1.6393108 1.6623072 1.6839362 1.7220985 1.8055340 1.8196347 1.8761131 1.9035355 1.9781341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1388.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 381.481 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.177 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.23077 0.34615 0.07143 578 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972093 -3.5953872 -3.5934845 -3.5916850 -3.5866243 -3.5862316 -3.4737140 -3.4736163 -2.2205932 -2.2205119 -2.2200804 -2.2200534 -2.2200342 -2.2200153 -2.2199098 -2.2198513 -2.2189086 -2.2188933 -1.4124138 -1.4121250 -1.4112909 -1.4104283 -1.4093963 -1.4087708 -0.4600991 -0.4220828 0.0086953 0.0294494 0.0837467 0.1067329 0.1216154 0.1481610 0.1778037 0.2051443 0.2268147 0.2415532 0.2509051 0.2629026 0.3465565 0.3533664 0.3761692 0.3878808 0.6048100 0.6333132 0.7422276 0.7936096 0.8278763 0.8807464 0.9008144 0.9704745 0.9915651 1.0566217 1.0877458 1.1070692 1.1749824 1.2515786 1.2952536 1.3252329 1.3598560 1.3934470 1.4609024 1.5091490 1.5245681 1.5576977 1.6254238 1.6461327 1.6941136 1.7329897 1.8013535 1.8202014 1.8504974 1.9276649 1.9439115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1762.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1423.639 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 440.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 470.416 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.23077 0.34615 0.14286 579 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972094 -3.5953870 -3.5934843 -3.5916844 -3.5866241 -3.5862310 -3.4737138 -3.4736164 -2.2205809 -2.2205150 -2.2200704 -2.2200482 -2.2200283 -2.2200238 -2.2199012 -2.2198657 -2.2189023 -2.2188763 -1.4124132 -1.4121252 -1.4112937 -1.4104291 -1.4093919 -1.4087714 -0.4596790 -0.4224702 0.0079314 0.0288605 0.0829217 0.1080089 0.1209814 0.1486689 0.1776664 0.2056885 0.2270579 0.2419698 0.2509236 0.2628008 0.3447538 0.3537942 0.3775418 0.3923053 0.5961679 0.6411545 0.7398523 0.7965133 0.8077585 0.8825244 0.9274492 0.9510962 1.0020784 1.0458284 1.0749471 1.1149494 1.1811650 1.2667475 1.2803986 1.3209743 1.3544213 1.4053317 1.4893131 1.5161944 1.5405758 1.5689312 1.5892078 1.6426829 1.6988344 1.7447218 1.7719832 1.8219698 1.8389173 1.8993274 1.9458884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1359.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 494.359 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.23077 0.34615 0.21429 580 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972096 -3.5953866 -3.5934840 -3.5916844 -3.5866245 -3.5862302 -3.4737135 -3.4736167 -2.2205815 -2.2205192 -2.2200614 -2.2200472 -2.2200256 -2.2200009 -2.2198986 -2.2198644 -2.2188860 -2.2188748 -1.4124126 -1.4121254 -1.4112977 -1.4104307 -1.4093861 -1.4087725 -0.4590551 -0.4230475 0.0068349 0.0280108 0.0820799 0.1094494 0.1201339 0.1493329 0.1774642 0.2065198 0.2274470 0.2424066 0.2509485 0.2626299 0.3432154 0.3545505 0.3779661 0.3997379 0.5852036 0.6496420 0.7419116 0.7725424 0.8184940 0.8848007 0.9293017 0.9414899 1.0266559 1.0314342 1.0623790 1.1110326 1.2057411 1.2443341 1.2802657 1.3127403 1.3773185 1.4331114 1.4831728 1.5330414 1.5375924 1.5816690 1.5973674 1.6467738 1.6996512 1.7224482 1.7513384 1.8094230 1.8339773 1.8702319 1.9459294 1.9970071 1.9993260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1359.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 411.274 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.410 Mflops TIME HAMILT (CPU) = 1.3, HNS = 3.2, HORB = 0.0, DIAG = 1.5 K= 0.23077 0.34615 0.28571 581 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972097 -3.5953866 -3.5934838 -3.5916842 -3.5866244 -3.5862316 -3.4737133 -3.4736169 -2.2205803 -2.2205166 -2.2200593 -2.2200399 -2.2200129 -2.2199985 -2.2198985 -2.2198696 -2.2188998 -2.2188770 -1.4124119 -1.4121258 -1.4113021 -1.4104325 -1.4093796 -1.4087739 -0.4583371 -0.4237145 0.0056292 0.0270708 0.0814970 0.1105991 0.1193069 0.1499764 0.1772411 0.2074931 0.2279199 0.2426832 0.2509732 0.2624151 0.3422124 0.3556652 0.3781191 0.4084382 0.5727425 0.6581267 0.7383422 0.7678984 0.8185144 0.8875590 0.9142185 0.9453480 1.0100607 1.0577803 1.0603906 1.1112142 1.1857727 1.2673540 1.2727146 1.3073151 1.4062238 1.4522949 1.4711500 1.5247381 1.5520081 1.5927736 1.6282761 1.6561884 1.6864153 1.7074485 1.7409326 1.7838516 1.8151635 1.8519189 1.9456709 1.9536712 1.9978085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1223.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 276.506 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.2 K= 0.23077 0.34615 0.35714 582 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972096 -3.5953866 -3.5934831 -3.5916842 -3.5866253 -3.5862307 -3.4737130 -3.4736172 -2.2205793 -2.2205098 -2.2200467 -2.2200409 -2.2200111 -2.2200018 -2.2198949 -2.2198847 -2.2189046 -2.2188833 -1.4124113 -1.4121260 -1.4113060 -1.4104339 -1.4093738 -1.4087752 -0.4576639 -0.4243418 0.0045541 0.0262272 0.0812137 0.1112641 0.1187085 0.1504777 0.1770438 0.2084194 0.2284026 0.2427362 0.2509973 0.2622040 0.3415888 0.3568950 0.3785397 0.4167765 0.5604928 0.6658910 0.7280792 0.7835440 0.8072659 0.8854785 0.9065893 0.9432250 1.0034394 1.0606976 1.0744683 1.1198052 1.1605703 1.2648953 1.2934609 1.3134275 1.4025524 1.4460725 1.5019508 1.5364745 1.5552076 1.5982746 1.6351904 1.6479454 1.6988706 1.7167480 1.7244761 1.7740277 1.7927431 1.8300971 1.8986422 1.9510500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1348.127 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 758.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 228.927 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.23077 0.34615 0.42857 583 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972090 -3.5953865 -3.5934827 -3.5916849 -3.5866251 -3.5862299 -3.4737129 -3.4736173 -2.2205771 -2.2205080 -2.2200549 -2.2200453 -2.2200045 -2.2199925 -2.2198890 -2.2198709 -2.2189102 -2.2188719 -1.4124110 -1.4121262 -1.4113087 -1.4104350 -1.4093695 -1.4087760 -0.4571820 -0.4247924 0.0038180 0.0256458 0.0811295 0.1115192 0.1183984 0.1507836 0.1769051 0.2090886 0.2287707 0.2426654 0.2510113 0.2620533 0.3412079 0.3578165 0.3791439 0.4230624 0.5511587 0.6710818 0.7233070 0.7928537 0.8052523 0.8722789 0.9037094 0.9396150 1.0164678 1.0564689 1.0763080 1.1085718 1.1734074 1.2598878 1.2938924 1.3248807 1.3912124 1.4569168 1.5107215 1.5524123 1.5722675 1.5814195 1.6382128 1.6625191 1.6750766 1.7146955 1.7322579 1.7768164 1.7955477 1.8226558 1.8489534 1.9402043 1.9913105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1733.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 808.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 235.595 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.967 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.6 K= 0.23077 0.34615 0.50000 584 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972096 -3.5953865 -3.5934822 -3.5916849 -3.5866246 -3.5862300 -3.4737128 -3.4736174 -2.2205823 -2.2205069 -2.2200560 -2.2200421 -2.2200109 -2.2199797 -2.2199006 -2.2198699 -2.2189102 -2.2188712 -1.4124110 -1.4121263 -1.4113096 -1.4104354 -1.4093678 -1.4087763 -0.4570067 -0.4249564 0.0035551 0.0254388 0.0811190 0.1115664 0.1183125 0.1508840 0.1768574 0.2093316 0.2289083 0.2426147 0.2510162 0.2620041 0.3410765 0.3581447 0.3794368 0.4254595 0.5476027 0.6726937 0.7228529 0.7869090 0.8180406 0.8607376 0.9032458 0.9383182 1.0363898 1.0413760 1.0765095 1.0998019 1.1869579 1.2578602 1.2935797 1.3180213 1.4001456 1.4558817 1.5119938 1.5576265 1.5626610 1.6055093 1.6307133 1.6602539 1.6723584 1.7142563 1.7252727 1.7826182 1.8069378 1.8132388 1.8430993 1.9160656 1.9936083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1581.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 903.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.630 109.288 Mflops Seclr4(Backtransform (CPU)) : 0.040 242.431 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 5.2 K= 0.23077 0.38462 0.00000 585 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971010 -3.5957113 -3.5931706 -3.5917976 -3.5865772 -3.5862770 -3.4737004 -3.4736258 -2.2205795 -2.2205289 -2.2200950 -2.2200668 -2.2200480 -2.2200441 -2.2199166 -2.2198547 -2.2189082 -2.2188823 -1.4124781 -1.4122549 -1.4111750 -1.4105088 -1.4093166 -1.4088265 -0.4526272 -0.4229157 0.0041501 0.0184077 0.0950595 0.1129816 0.1235490 0.1451578 0.1820092 0.1978947 0.2261286 0.2382021 0.2486454 0.2619046 0.3398562 0.3470924 0.3726972 0.3854322 0.6065103 0.6256995 0.7343092 0.7707223 0.8728453 0.8751756 0.8906942 0.9729138 0.9927314 1.0440707 1.1170138 1.1208440 1.2143391 1.2572413 1.3068543 1.3234421 1.3447563 1.3957574 1.4268740 1.5103513 1.5439856 1.5490978 1.6507676 1.6544785 1.6981073 1.7362532 1.7787033 1.8565636 1.8570163 1.8882989 1.9833288 1.9997416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1555.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 957.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 294.476 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.360 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.2 K= 0.23077 0.38462 0.07143 586 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971009 -3.5957099 -3.5931700 -3.5917976 -3.5865767 -3.5862771 -3.4737004 -3.4736259 -2.2205749 -2.2205167 -2.2200761 -2.2200547 -2.2200353 -2.2200319 -2.2199121 -2.2198718 -2.2189092 -2.2188916 -1.4124780 -1.4122546 -1.4111756 -1.4105091 -1.4093154 -1.4088265 -0.4525038 -0.4230112 0.0038814 0.0181921 0.0945320 0.1134484 0.1233776 0.1454320 0.1819551 0.1980986 0.2261728 0.2382467 0.2486630 0.2618335 0.3392871 0.3476772 0.3739793 0.3861615 0.6023352 0.6285192 0.7333660 0.7771842 0.8397402 0.8869100 0.9097038 0.9634266 0.9903022 1.0595285 1.1090158 1.1234139 1.2010092 1.2756765 1.2892931 1.3256331 1.3440111 1.3927210 1.4547543 1.5143125 1.5384874 1.5566452 1.6385298 1.6593655 1.6836075 1.7377411 1.7817036 1.8264296 1.8690433 1.9115123 1.9571945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 917.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 252.276 Mflops Seclr4(Backtransform (CPU)) : 0.030 311.866 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 0.23077 0.38462 0.14286 587 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971006 -3.5957097 -3.5931699 -3.5917975 -3.5865761 -3.5862763 -3.4737002 -3.4736260 -2.2205643 -2.2205152 -2.2200717 -2.2200499 -2.2200386 -2.2200264 -2.2198958 -2.2198684 -2.2188856 -2.2188761 -1.4124777 -1.4122547 -1.4111779 -1.4105099 -1.4093118 -1.4088264 -0.4521531 -0.4232845 0.0031298 0.0175898 0.0933037 0.1143827 0.1230464 0.1461467 0.1817949 0.1986734 0.2263107 0.2383257 0.2487069 0.2616332 0.3383571 0.3488659 0.3767964 0.3889509 0.5936667 0.6328873 0.7349559 0.7903188 0.8080539 0.8857104 0.9317234 0.9391776 1.0069671 1.0737735 1.0940249 1.1279366 1.1947530 1.2556728 1.2915985 1.3177776 1.3582071 1.4107027 1.4938580 1.5251007 1.5365241 1.5687737 1.6099352 1.6623438 1.6739876 1.7271305 1.7540160 1.8274390 1.8724492 1.9145542 1.9458966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.7 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1208.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 710.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 207.420 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.298 Mflops TIME HAMILT (CPU) = 2.0, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.23077 0.38462 0.21429 588 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971006 -3.5957094 -3.5931694 -3.5917972 -3.5865767 -3.5862755 -3.4737000 -3.4736261 -2.2205499 -2.2205158 -2.2200609 -2.2200484 -2.2200285 -2.2200115 -2.2198955 -2.2198616 -2.2188797 -2.2188624 -1.4124772 -1.4122550 -1.4111814 -1.4105115 -1.4093068 -1.4088267 -0.4516330 -0.4236933 0.0020457 0.0167237 0.0919855 0.1149431 0.1229650 0.1470676 0.1815717 0.1995242 0.2265448 0.2383142 0.2487690 0.2613439 0.3378447 0.3502097 0.3792370 0.3946906 0.5832957 0.6364296 0.7407376 0.7816961 0.8035176 0.8825564 0.9196936 0.9416543 1.0373309 1.0515580 1.1008908 1.1274736 1.2036932 1.2291698 1.2912769 1.3036445 1.3930298 1.4417810 1.4920229 1.5430790 1.5615494 1.5817718 1.5878067 1.6573850 1.6811319 1.6970761 1.7251474 1.8205711 1.8727924 1.8838711 1.9636294 1.9902735 1.9999939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3020.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1294.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 498.237 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.23077 0.38462 0.28571 589 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971008 -3.5957092 -3.5931692 -3.5917968 -3.5865769 -3.5862762 -3.4736999 -3.4736263 -2.2205466 -2.2205091 -2.2200499 -2.2200487 -2.2200267 -2.2200114 -2.2198879 -2.2198668 -2.2188828 -2.2188762 -1.4124766 -1.4122552 -1.4111852 -1.4105135 -1.4093013 -1.4088274 -0.4510356 -0.4241675 0.0008464 0.0157678 0.0909499 0.1147887 0.1232983 0.1479590 0.1813367 0.2004978 0.2268426 0.2381506 0.2488282 0.2610244 0.3377475 0.3516603 0.3809605 0.4025097 0.5721029 0.6400551 0.7383491 0.7786218 0.8024564 0.8825066 0.9120289 0.9442833 1.0160879 1.0804577 1.1048413 1.1192377 1.1853070 1.2539414 1.2854044 1.2933660 1.4243407 1.4607673 1.4837628 1.5542178 1.5660263 1.5864889 1.6250281 1.6450919 1.6703009 1.6955760 1.7064999 1.7959317 1.8536268 1.8606538 1.9527741 1.9707818 1.9955202 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) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2336.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1460.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 491.793 Mflops Seclr4(Backtransform (CPU)) : 0.040 232.980 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.2, HORB = 0.0, DIAG = 1.3 K= 0.23077 0.38462 0.35714 590 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971002 -3.5957085 -3.5931683 -3.5917964 -3.5865761 -3.5862757 -3.4736996 -3.4736265 -2.2205389 -2.2205038 -2.2200365 -2.2200251 -2.2200076 -2.2199851 -2.2198756 -2.2198535 -2.2188818 -2.2188599 -1.4124761 -1.4122551 -1.4111885 -1.4105150 -1.4092963 -1.4088273 -0.4504767 -0.4246154 -0.0002263 0.0149119 0.0902961 0.1142438 0.1237862 0.1486622 0.1811440 0.2014107 0.2271588 0.2378730 0.2488791 0.2607575 0.3378029 0.3530488 0.3823799 0.4105138 0.5614033 0.6442724 0.7270383 0.7893048 0.7967158 0.8852951 0.9113484 0.9427728 0.9964607 1.0852067 1.1110152 1.1218647 1.1777640 1.2724401 1.2834758 1.3022617 1.4104118 1.4623714 1.5212377 1.5557078 1.5637606 1.5865967 1.6313690 1.6608977 1.6809900 1.6876041 1.7158761 1.7766829 1.8261882 1.8308189 1.9022445 1.9605516 1.9907323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1980.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1228.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 480.001 Mflops Seclr4(Backtransform (CPU)) : 0.040 235.632 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.23077 0.38462 0.42857 591 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971002 -3.5957090 -3.5931683 -3.5917967 -3.5865771 -3.5862756 -3.4736995 -3.4736266 -2.2205410 -2.2205054 -2.2200402 -2.2200295 -2.2200087 -2.2200030 -2.2198862 -2.2198740 -2.2188956 -2.2188705 -1.4124759 -1.4122555 -1.4111911 -1.4105161 -1.4092930 -1.4088279 -0.4500774 -0.4249387 -0.0009659 0.0143207 0.0899653 0.1137384 0.1241483 0.1490948 0.1810121 0.2020526 0.2273971 0.2376018 0.2489043 0.2605758 0.3378408 0.3540480 0.3834476 0.4166782 0.5533479 0.6479289 0.7197624 0.7753553 0.8202388 0.8782234 0.9131836 0.9374804 1.0002349 1.0544228 1.1187668 1.1308916 1.1936018 1.2670581 1.2817542 1.3314177 1.3825434 1.4677263 1.5304416 1.5613682 1.5715787 1.5862835 1.6454410 1.6573585 1.6686518 1.7132875 1.7345068 1.7786822 1.8021230 1.8097460 1.8556636 1.9234415 1.9894569 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) : 0.1 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1689.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1223.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 363.995 Mflops Seclr4(Backtransform (CPU)) : 0.030 313.290 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.23077 0.38462 0.50000 592 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971001 -3.5957093 -3.5931684 -3.5917970 -3.5865767 -3.5862756 -3.4736995 -3.4736267 -2.2205423 -2.2205089 -2.2200396 -2.2200301 -2.2199982 -2.2199855 -2.2198868 -2.2198764 -2.2188887 -2.2188597 -1.4124760 -1.4122556 -1.4111920 -1.4105165 -1.4092917 -1.4088279 -0.4499323 -0.4250567 -0.0012279 0.0141103 0.0898691 0.1135432 0.1242780 0.1492402 0.1809660 0.2022859 0.2274862 0.2374946 0.2489090 0.2605165 0.3378486 0.3544091 0.3838601 0.4190441 0.5502953 0.6493661 0.7177980 0.7693622 0.8358647 0.8673765 0.9139467 0.9351022 1.0183514 1.0283028 1.1206144 1.1322785 1.2067686 1.2640598 1.2812544 1.3346685 1.3826865 1.4591290 1.5341891 1.5609294 1.5698260 1.6028673 1.6483392 1.6562728 1.6614849 1.7276308 1.7340606 1.7837138 1.7965758 1.8099473 1.8372674 1.8944991 1.9901525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1568.196 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 522.732 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.23077 0.42308 0.00000 593 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969532 -3.5960146 -3.5928739 -3.5919468 -3.5865278 -3.5863254 -3.4736868 -3.4736364 -2.2205413 -2.2205269 -2.2200893 -2.2200600 -2.2200508 -2.2200413 -2.2199160 -2.2199036 -2.2189077 -2.2188974 -1.4125169 -1.4123644 -1.4110553 -1.4106020 -1.4092298 -1.4088933 -0.4453502 -0.4250347 0.0006537 0.0095007 0.1057900 0.1180231 0.1252515 0.1416467 0.1851615 0.1925414 0.2262996 0.2349074 0.2479984 0.2597405 0.3346715 0.3398243 0.3735487 0.3834876 0.6066118 0.6220562 0.7282963 0.7556318 0.8817698 0.8897164 0.8997107 0.9668775 0.9848739 1.0159041 1.1455640 1.1516767 1.2477512 1.2819026 1.3114795 1.3196667 1.3298646 1.3877255 1.4306697 1.4840959 1.5101338 1.5522778 1.6672955 1.6722079 1.7339233 1.7500672 1.7818612 1.8410600 1.8607273 1.8938226 1.9677827 1.9744761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1271.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 369.526 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.23077 0.42308 0.07143 594 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969526 -3.5960136 -3.5928734 -3.5919470 -3.5865272 -3.5863248 -3.4736867 -3.4736364 -2.2205405 -2.2205168 -2.2200733 -2.2200512 -2.2200478 -2.2200353 -2.2199078 -2.2198776 -2.2189073 -2.2188801 -1.4125166 -1.4123643 -1.4110556 -1.4106024 -1.4092285 -1.4088931 -0.4452552 -0.4250892 0.0003928 0.0092759 0.1049824 0.1182537 0.1253845 0.1420734 0.1851036 0.1927375 0.2262999 0.2348626 0.2480196 0.2596522 0.3344413 0.3406830 0.3746829 0.3841944 0.6026819 0.6231140 0.7293519 0.7616910 0.8534093 0.8906725 0.9195504 0.9515718 0.9883475 1.0404661 1.1319698 1.1540459 1.2341152 1.2813040 1.2950657 1.3308220 1.3419570 1.3931997 1.4481615 1.4884504 1.5092897 1.5534048 1.6623760 1.6779263 1.7000909 1.7577391 1.7789814 1.8236999 1.8900494 1.8961884 1.9621484 1.9756429 1.9966727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2013.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1342.471 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 447.490 Mflops Seclr4(Backtransform (CPU)) : 0.020 470.241 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.23077 0.42308 0.14286 595 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969526 -3.5960129 -3.5928734 -3.5919474 -3.5865265 -3.5863241 -3.4736866 -3.4736365 -2.2205360 -2.2205137 -2.2200626 -2.2200494 -2.2200365 -2.2200268 -2.2198933 -2.2198718 -2.2188840 -2.2188666 -1.4125164 -1.4123644 -1.4110577 -1.4106034 -1.4092255 -1.4088924 -0.4449858 -0.4252450 -0.0003425 0.0086466 0.1031794 0.1181461 0.1261465 0.1431479 0.1849405 0.1932791 0.2263092 0.2347107 0.2480777 0.2593988 0.3343366 0.3424958 0.3775956 0.3865870 0.5944326 0.6235382 0.7349838 0.7748600 0.8212481 0.8824939 0.9284836 0.9353037 1.0145710 1.0777923 1.1038153 1.1497940 1.2235349 1.2454700 1.2962627 1.3340728 1.3689103 1.4179159 1.4799935 1.4993668 1.5113769 1.5578586 1.6476470 1.6621965 1.6907087 1.7230863 1.7699360 1.8284625 1.8978322 1.9104409 1.9548663 1.9738793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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)) : 0.050 2406.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1804.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 553.171 Mflops Seclr4(Backtransform (CPU)) : 0.010 937.846 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.23077 0.42308 0.21429 596 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969524 -3.5960130 -3.5928731 -3.5919473 -3.5865271 -3.5863236 -3.4736865 -3.4736366 -2.2205293 -2.2205145 -2.2200584 -2.2200505 -2.2200318 -2.2200304 -2.2198768 -2.2198618 -2.2188731 -2.2188616 -1.4125162 -1.4123645 -1.4110608 -1.4106051 -1.4092215 -1.4088919 -0.4445871 -0.4254795 -0.0014052 0.0077403 0.1012762 0.1171712 0.1275627 0.1444709 0.1847342 0.1940506 0.2263521 0.2344157 0.2481485 0.2590655 0.3347522 0.3444752 0.3809930 0.3912937 0.5849242 0.6227615 0.7435993 0.7849321 0.7983692 0.8695715 0.9187975 0.9398602 1.0498159 1.0719383 1.1117236 1.1350242 1.2126768 1.2320011 1.2918163 1.3221174 1.4102881 1.4522316 1.4864650 1.5018853 1.5493576 1.5677070 1.6120986 1.6527377 1.6727980 1.7106994 1.7530913 1.8269834 1.8756052 1.9135968 1.9647639 1.9704200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2005.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 736.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 241.839 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.260 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.4, HORB = 0.0, DIAG = 2.6 K= 0.23077 0.42308 0.28571 597 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969526 -3.5960124 -3.5928728 -3.5919472 -3.5865270 -3.5863242 -3.4736864 -3.4736367 -2.2205291 -2.2205076 -2.2200544 -2.2200512 -2.2200342 -2.2200134 -2.2198824 -2.2198695 -2.2188867 -2.2188758 -1.4125160 -1.4123648 -1.4110642 -1.4106072 -1.4092173 -1.4088916 -0.4441307 -0.4257542 -0.0025834 0.0067386 0.0997266 0.1158340 0.1290225 0.1457057 0.1845384 0.1949095 0.2264403 0.2340071 0.2482160 0.2587289 0.3354567 0.3463457 0.3839781 0.3979967 0.5753235 0.6226129 0.7417768 0.7843819 0.7950421 0.8673964 0.9159998 0.9413153 1.0291538 1.0985161 1.1045853 1.1394449 1.1988051 1.2499110 1.2868713 1.3116836 1.4430903 1.4616677 1.4937570 1.5143999 1.5724119 1.5806107 1.6090434 1.6296958 1.6569832 1.7170184 1.7427949 1.8119947 1.8466469 1.8965935 1.9513783 1.9638625 1.9945125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1485.003 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1048.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 288.001 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.176 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.23077 0.42308 0.35714 598 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969521 -3.5960126 -3.5928724 -3.5919470 -3.5865267 -3.5863240 -3.4736862 -3.4736368 -2.2205266 -2.2205017 -2.2200489 -2.2200394 -2.2200232 -2.2200102 -2.2198807 -2.2198605 -2.2188854 -2.2188692 -1.4125157 -1.4123649 -1.4110672 -1.4106089 -1.4092132 -1.4088909 -0.4437050 -0.4260162 -0.0036412 0.0058393 0.0986649 0.1146228 0.1301394 0.1466599 0.1843856 0.1956878 0.2265571 0.2335700 0.2482661 0.2584618 0.3361083 0.3479247 0.3864367 0.4050456 0.5667047 0.6239370 0.7295804 0.7724662 0.8119393 0.8773607 0.9159597 0.9408442 1.0003525 1.0695741 1.1354658 1.1535490 1.1982280 1.2730324 1.2844821 1.3097746 1.4208427 1.4704271 1.5230295 1.5293571 1.5525582 1.5831344 1.6237477 1.6511474 1.6665832 1.7012901 1.7565648 1.7939002 1.8204486 1.8629817 1.9141208 1.9431596 1.9811703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1002.623 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 264.428 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.260 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.2 K= 0.23077 0.42308 0.42857 599 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5969520 -3.5960130 -3.5928726 -3.5919475 -3.5865274 -3.5863239 -3.4736862 -3.4736369 -2.2205318 -2.2205029 -2.2200500 -2.2200397 -2.2200211 -2.2200134 -2.2198896 -2.2198767 -2.2188918 -2.2188686 -1.4125158 -1.4123650 -1.4110694 -1.4106102 -1.4092106 -1.4088908 -0.4434020 -0.4262062 -0.0043707 0.0052180 0.0980690 0.1138032 0.1308050 0.1472468 0.1842895 0.1962319 0.2266577 0.2332297 0.2482894 0.2582875 0.3365194 0.3489861 0.3881384 0.4104675 0.5605167 0.6258836 0.7204080 0.7589445 0.8363488 0.8812639 0.9190446 0.9363120 0.9897732 1.0354015 1.1542652 1.1604092 1.2144260 1.2769646 1.2837900 1.3318601 1.3866178 1.4648103 1.5258919 1.5418605 1.5491184 1.5946922 1.6459189 1.6502125 1.6830427 1.7123849 1.7681364 1.7839484 1.8059160 1.8309983 1.8767280 1.8999327 1.9748306 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) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1005.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 277.630 Mflops Seclr4(Backtransform (CPU)) : 0.030 311.522 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.23077 0.42308 0.50000 600 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5969519 -3.5960126 -3.5928723 -3.5919468 -3.5865268 -3.5863237 -3.4736861 -3.4736370 -2.2205211 -2.2204947 -2.2200386 -2.2200333 -2.2200033 -2.2199910 -2.2198864 -2.2198770 -2.2188828 -2.2188533 -1.4125155 -1.4123646 -1.4110701 -1.4106105 -1.4092093 -1.4088905 -0.4432917 -0.4262759 -0.0046296 0.0049972 0.0978811 0.1135177 0.1310259 0.1474442 0.1842589 0.1964281 0.2266990 0.2331074 0.2483033 0.2582334 0.3366612 0.3493627 0.3887571 0.4125272 0.5582331 0.6268128 0.7173996 0.7533840 0.8532964 0.8740627 0.9230120 0.9313319 0.9984172 1.0124233 1.1584637 1.1620109 1.2279357 1.2762594 1.2813759 1.3479658 1.3718839 1.4510290 1.5330277 1.5338815 1.5598089 1.5981899 1.6492755 1.6690734 1.6703257 1.7286720 1.7648878 1.7868072 1.8098279 1.8199733 1.8585906 1.8711619 1.9730622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1769.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1061.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 319.738 Mflops Seclr4(Backtransform (CPU)) : 0.040 242.325 Mflops TIME HAMILT (CPU) = 1.7, HNS = 3.6, HORB = 0.0, DIAG = 2.0 K= 0.23077 0.46154 0.00000 601 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967675 -3.5962945 -3.5925990 -3.5921324 -3.5864769 -3.5863750 -3.4736733 -3.4736480 -2.2205334 -2.2205197 -2.2200755 -2.2200643 -2.2200431 -2.2200422 -2.2199127 -2.2199074 -2.2189027 -2.2188980 -1.4125257 -1.4124483 -1.4109350 -1.4107057 -1.4091406 -1.4089694 -0.4387170 -0.4283984 -0.0009372 0.0032759 0.1149953 0.1206711 0.1274156 0.1369641 0.1869558 0.1893265 0.2273170 0.2317864 0.2494177 0.2564198 0.3318814 0.3343228 0.3757109 0.3810365 0.6090157 0.6177364 0.7279550 0.7427203 0.8884889 0.8949107 0.9192195 0.9573705 0.9789262 0.9924885 1.1642018 1.1716688 1.2881732 1.2968647 1.3121458 1.3190956 1.3207640 1.3948313 1.4408189 1.4475733 1.4783843 1.5137102 1.7095768 1.7104422 1.7573850 1.7578730 1.7904280 1.8390823 1.8494780 1.8642641 1.9511177 1.9732423 1.9921471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1668.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 556.154 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.8, HORB = 0.0, DIAG = 1.2 K= 0.23077 0.46154 0.07143 602 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967671 -3.5962941 -3.5925992 -3.5921324 -3.5864765 -3.5863746 -3.4736733 -3.4736479 -2.2205264 -2.2205139 -2.2200717 -2.2200629 -2.2200462 -2.2200397 -2.2199094 -2.2198811 -2.2189011 -2.2188763 -1.4125256 -1.4124483 -1.4109354 -1.4107060 -1.4091395 -1.4089690 -0.4386545 -0.4284117 -0.0011914 0.0030402 0.1138039 0.1202792 0.1282372 0.1376829 0.1869175 0.1894692 0.2272684 0.2317019 0.2494248 0.2563439 0.3320200 0.3351282 0.3767100 0.3818236 0.6057027 0.6169575 0.7308986 0.7481329 0.8676085 0.8890390 0.9281732 0.9413466 0.9916418 1.0195403 1.1523355 1.1689724 1.2621260 1.2756801 1.3137003 1.3389434 1.3525617 1.3963619 1.4420446 1.4586632 1.4793561 1.5162924 1.6953630 1.7148860 1.7225331 1.7633732 1.7930711 1.8260309 1.8711069 1.8739135 1.9561506 1.9739552 1.9859851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2013.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1812.335 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 653.094 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.596 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.23077 0.46154 0.14286 603 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967666 -3.5962933 -3.5925995 -3.5921324 -3.5864758 -3.5863741 -3.4736732 -3.4736480 -2.2205276 -2.2205088 -2.2200700 -2.2200515 -2.2200427 -2.2200384 -2.2198985 -2.2198786 -2.2188798 -2.2188742 -1.4125255 -1.4124484 -1.4109372 -1.4107072 -1.4091373 -1.4089678 -0.4384781 -0.4284509 -0.0019052 0.0023803 0.1113925 0.1188209 0.1302939 0.1393561 0.1868370 0.1898551 0.2271442 0.2314555 0.2494388 0.2561421 0.3327117 0.3369625 0.3794776 0.3842645 0.5984321 0.6139226 0.7398142 0.7606340 0.8368884 0.8703227 0.9277392 0.9343031 1.0264029 1.0602985 1.1244376 1.1545657 1.2399588 1.2487347 1.3130082 1.3600083 1.3843948 1.4198734 1.4459134 1.4740520 1.4930311 1.5255229 1.6616725 1.6781893 1.7250076 1.7393138 1.8026578 1.8169684 1.8843715 1.8911661 1.9534010 1.9780808 1.9921403 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) : 0.1 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) 70 Time for los (hamilt) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1419.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 401.011 Mflops Seclr4(Backtransform (CPU)) : 0.020 469.935 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.23077 0.46154 0.21429 604 MATRIX SIZE 708 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967666 -3.5962924 -3.5925988 -3.5921323 -3.5864760 -3.5863743 -3.4736732 -3.4736480 -2.2205203 -2.2205042 -2.2200490 -2.2200339 -2.2200311 -2.2200208 -2.2198685 -2.2198648 -2.2188706 -2.2188688 -1.4125254 -1.4124483 -1.4109397 -1.4107092 -1.4091340 -1.4089664 -0.4382183 -0.4285120 -0.0029382 0.0014287 0.1089621 0.1168267 0.1326039 0.1412473 0.1867565 0.1903901 0.2269907 0.2310690 0.2494580 0.2558801 0.3339361 0.3391090 0.3832743 0.3885138 0.5901692 0.6098304 0.7501726 0.7720293 0.8133320 0.8508633 0.9238563 0.9358819 1.0645683 1.0913631 1.0997576 1.1298639 1.2220980 1.2405507 1.3116445 1.3534821 1.4242699 1.4471666 1.4603820 1.4744453 1.5327445 1.5427993 1.6167446 1.6383136 1.7068825 1.7484537 1.7863692 1.8250500 1.8700256 1.9025238 1.9470434 1.9674029 1.9994258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1556.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 518.712 Mflops Seclr4(Backtransform (CPU)) : 0.020 472.594 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.2 K= 0.23077 0.46154 0.28571 605 MATRIX SIZE 710 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967663 -3.5962928 -3.5925985 -3.5921324 -3.5864763 -3.5863735 -3.4736731 -3.4736481 -2.2205165 -2.2205032 -2.2200579 -2.2200485 -2.2200319 -2.2200238 -2.2198752 -2.2198661 -2.2188774 -2.2188699 -1.4125254 -1.4124485 -1.4109427 -1.4107115 -1.4091308 -1.4089651 -0.4379228 -0.4285871 -0.0040846 0.0003743 0.1069714 0.1149184 0.1345649 0.1429096 0.1867027 0.1909657 0.2268585 0.2306248 0.2494702 0.2556252 0.3353018 0.3411348 0.3872375 0.3942080 0.5824338 0.6067026 0.7485767 0.7708328 0.8107363 0.8484385 0.9228093 0.9364001 1.0460927 1.0848732 1.1172528 1.1439683 1.2138896 1.2422734 1.3115385 1.3452101 1.4424886 1.4496918 1.4802217 1.4994773 1.5594751 1.5672357 1.5919888 1.6072086 1.6948175 1.7406196 1.7868918 1.8268794 1.8424315 1.9021408 1.9336939 1.9492637 1.9792606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2376.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1272.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 365.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 477.547 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.23077 0.46154 0.35714 606 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967662 -3.5962928 -3.5925984 -3.5921322 -3.5864762 -3.5863739 -3.4736730 -3.4736482 -2.2205148 -2.2205030 -2.2200457 -2.2200404 -2.2200245 -2.2200146 -2.2198801 -2.2198692 -2.2188804 -2.2188760 -1.4125253 -1.4124486 -1.4109454 -1.4107135 -1.4091278 -1.4089637 -0.4376492 -0.4286623 -0.0051153 -0.0005742 0.1055571 0.1134119 0.1359726 0.1441464 0.1866791 0.1914810 0.2267669 0.2302040 0.2494743 0.2554280 0.3364401 0.3427751 0.3907601 0.4000555 0.5761767 0.6054189 0.7357083 0.7575648 0.8286125 0.8630130 0.9224802 0.9361443 1.0127157 1.0493058 1.1524681 1.1681869 1.2166784 1.2545955 1.3118262 1.3399310 1.4238986 1.4604100 1.4846454 1.5177360 1.5463666 1.5703196 1.6169962 1.6460205 1.6822262 1.7178721 1.7986238 1.8194778 1.8246168 1.8797630 1.9093723 1.9221501 1.9652578 1.9810294 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) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2345.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1529.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 266.588 Mflops Seclr4(Backtransform (CPU)) : 0.260 36.424 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 2.3 K= 0.23077 0.46154 0.42857 607 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5967661 -3.5962927 -3.5925986 -3.5921323 -3.5864759 -3.5863735 -3.4736730 -3.4736482 -2.2205148 -2.2205011 -2.2200394 -2.2200358 -2.2200164 -2.2200006 -2.2198769 -2.2198729 -2.2188655 -2.2188596 -1.4125254 -1.4124485 -1.4109473 -1.4107148 -1.4091254 -1.4089626 -0.4374551 -0.4287185 -0.0058266 -0.0012294 0.1047298 0.1124633 0.1367987 0.1448944 0.1866771 0.1918410 0.2267246 0.2299052 0.2494712 0.2553050 0.3371615 0.3438355 0.3932349 0.4044583 0.5721054 0.6054947 0.7250379 0.7447415 0.8524467 0.8777626 0.9230159 0.9338433 0.9902618 1.0166209 1.1703666 1.1791616 1.2350974 1.2724329 1.3080995 1.3421465 1.4013594 1.4574857 1.4757029 1.4997813 1.5614934 1.5897181 1.6555629 1.6674328 1.6929518 1.6991601 1.7925570 1.8073275 1.8307766 1.8534829 1.8738733 1.8874784 1.9638820 1.9679335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1626.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 477.215 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.3 K= 0.23077 0.46154 0.50000 608 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5967662 -3.5962931 -3.5925990 -3.5921325 -3.5864758 -3.5863741 -3.4736730 -3.4736482 -2.2205183 -2.2205019 -2.2200433 -2.2200404 -2.2200338 -2.2200044 -2.2198882 -2.2198812 -2.2188795 -2.2188520 -1.4125255 -1.4124488 -1.4109480 -1.4107154 -1.4091247 -1.4089625 -0.4373849 -0.4287396 -0.0060809 -0.0014638 0.1044584 0.1121389 0.1370680 0.1451422 0.1866772 0.1919677 0.2267070 0.2297988 0.2494665 0.2552615 0.3374027 0.3442007 0.3941252 0.4061011 0.5706917 0.6057359 0.7212262 0.7396896 0.8685101 0.8787838 0.9274971 0.9280083 0.9871577 0.9983085 1.1741020 1.1817815 1.2495468 1.2812866 1.3028170 1.3454634 1.3926795 1.4433282 1.4841092 1.4853192 1.5750661 1.5968311 1.6640030 1.6708932 1.6888815 1.7215699 1.7875141 1.7946209 1.8369997 1.8414671 1.8638068 1.8647517 1.9643116 1.9644276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1696.582 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 585.487 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.23077 0.50000 0.00000 609 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5965468 -3.5965468 -3.5923511 -3.5923511 -3.5864260 -3.5864260 -3.4736603 -3.4736603 -2.2205261 -2.2205261 -2.2200759 -2.2200759 -2.2200461 -2.2200461 -2.2199108 -2.2199108 -2.2188986 -2.2188986 -1.4125029 -1.4125029 -1.4108176 -1.4108176 -1.4090528 -1.4090528 -0.4329975 -0.4329975 -0.0001647 -0.0001647 0.1202024 0.1202024 0.1314539 0.1314539 0.1878954 0.1878954 0.2291780 0.2291780 0.2525794 0.2525794 0.3316655 0.3316655 0.3783418 0.3783418 0.6130616 0.6130616 0.7330968 0.7330968 0.8935558 0.8935558 0.9408090 0.9408090 0.9800090 0.9800090 1.1743874 1.1743874 1.3048672 1.3048672 1.3086232 1.3086232 1.3598336 1.3598336 1.4565508 1.4565508 1.4672820 1.4672820 1.7380417 1.7380417 1.7551591 1.7551591 1.8149812 1.8149812 1.8451201 1.8451201 1.9536043 1.9536043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1595.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 589.657 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.207 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.23077 0.50000 0.07143 610 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965464 -3.5965464 -3.5923509 -3.5923509 -3.5864254 -3.5864254 -3.4736603 -3.4736603 -2.2205202 -2.2205202 -2.2200694 -2.2200694 -2.2200444 -2.2200444 -2.2199001 -2.2199001 -2.2188818 -2.2188818 -1.4125028 -1.4125028 -1.4108179 -1.4108179 -1.4090520 -1.4090520 -0.4329714 -0.4329714 -0.0004102 -0.0004102 0.1190885 0.1190885 0.1325458 0.1325458 0.1879419 0.1879419 0.2290982 0.2290982 0.2525479 0.2525479 0.3321867 0.3321867 0.3792330 0.3792330 0.6107857 0.6107857 0.7375077 0.7375077 0.8805136 0.8805136 0.9346052 0.9346052 1.0023127 1.0023127 1.1663632 1.1663632 1.2705201 1.2705201 1.3461045 1.3461045 1.3631837 1.3631837 1.4530059 1.4530059 1.4768163 1.4768163 1.7151611 1.7151611 1.7604704 1.7604704 1.8069200 1.8069200 1.8607155 1.8607155 1.9575238 1.9575238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1556.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 701.786 Mflops Seclr4(Backtransform (CPU)) : 0.020 466.292 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.0 K= 0.23077 0.50000 0.14286 611 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965462 -3.5965462 -3.5923503 -3.5923503 -3.5864246 -3.5864246 -3.4736603 -3.4736603 -2.2205186 -2.2205186 -2.2200507 -2.2200507 -2.2200337 -2.2200337 -2.2198842 -2.2198842 -2.2188719 -2.2188719 -1.4125026 -1.4125026 -1.4108193 -1.4108193 -1.4090502 -1.4090502 -0.4328986 -0.4328986 -0.0010993 -0.0010993 0.1167112 0.1167112 0.1348504 0.1348504 0.1880711 0.1880711 0.2288752 0.2288752 0.2524650 0.2524650 0.3335777 0.3335777 0.3818301 0.3818301 0.6051976 0.6051976 0.7486640 0.7486640 0.8538165 0.8538165 0.9310822 0.9310822 1.0421098 1.0421098 1.1429689 1.1429689 1.2462875 1.2462875 1.3539880 1.3539880 1.3969573 1.3969573 1.4516541 1.4516541 1.4975866 1.4975866 1.6723023 1.6723023 1.7570722 1.7570722 1.8073524 1.8073524 1.8738186 1.8738186 1.9626206 1.9626206 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1954.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1005.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 287.849 Mflops Seclr4(Backtransform (CPU)) : 0.080 115.263 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 2.1 K= 0.23077 0.50000 0.21429 612 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965451 -3.5965451 -3.5923503 -3.5923503 -3.5864250 -3.5864250 -3.4736603 -3.4736603 -2.2205076 -2.2205076 -2.2200411 -2.2200411 -2.2200271 -2.2200271 -2.2198670 -2.2198670 -2.2188659 -2.2188659 -1.4125027 -1.4125027 -1.4108214 -1.4108214 -1.4090480 -1.4090480 -0.4327934 -0.4327934 -0.0020944 -0.0020944 0.1142057 0.1142057 0.1372398 0.1372398 0.1882674 0.1882674 0.2285572 0.2285572 0.2523496 0.2523496 0.3354179 0.3354179 0.3858509 0.3858509 0.5986828 0.5986828 0.7598811 0.7598811 0.8314778 0.8314778 0.9302033 0.9302033 1.0809666 1.0809666 1.1132717 1.1132717 1.2331828 1.2331828 1.3526684 1.3526684 1.4233493 1.4233493 1.4648329 1.4648329 1.5275065 1.5275065 1.6249311 1.6249311 1.7462548 1.7462548 1.8147991 1.8147991 1.8729819 1.8729819 1.9514611 1.9514611 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 70 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) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2326.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1026.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 272.057 Mflops Seclr4(Backtransform (CPU)) : 0.020 470.835 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.23077 0.50000 0.28571 613 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965449 -3.5965449 -3.5923504 -3.5923504 -3.5864241 -3.5864241 -3.4736603 -3.4736603 -2.2205088 -2.2205088 -2.2200373 -2.2200373 -2.2200263 -2.2200263 -2.2198596 -2.2198596 -2.2188623 -2.2188623 -1.4125028 -1.4125028 -1.4108241 -1.4108241 -1.4090455 -1.4090455 -0.4326760 -0.4326760 -0.0031984 -0.0031984 0.1120663 0.1120663 0.1392364 0.1392364 0.1884923 0.1884923 0.2282312 0.2282312 0.2522410 0.2522410 0.3372520 0.3372520 0.3906674 0.3906674 0.5930844 0.5930844 0.7584308 0.7584308 0.8290827 0.8290827 0.9299891 0.9299891 1.0651212 1.0651212 1.1330852 1.1330852 1.2284885 1.2284885 1.3503345 1.3503345 1.4275703 1.4275703 1.4919757 1.4919757 1.5559525 1.5559525 1.5938463 1.5938463 1.7303380 1.7303380 1.8210658 1.8210658 1.8657946 1.8657946 1.9351927 1.9351927 1.9883901 1.9883901 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) : 0.1 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2365.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1478.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.710 127.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.201 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 4.0 K= 0.23077 0.50000 0.35714 614 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965453 -3.5965453 -3.5923506 -3.5923506 -3.5864249 -3.5864249 -3.4736603 -3.4736603 -2.2205084 -2.2205084 -2.2200381 -2.2200381 -2.2200213 -2.2200213 -2.2198752 -2.2198752 -2.2188754 -2.2188754 -1.4125028 -1.4125028 -1.4108265 -1.4108265 -1.4090436 -1.4090436 -0.4325710 -0.4325710 -0.0041928 -0.0041928 0.1104852 0.1104852 0.1406757 0.1406757 0.1886997 0.1886997 0.2279424 0.2279424 0.2521464 0.2521464 0.3387341 0.3387341 0.3953114 0.3953114 0.5892920 0.5892920 0.7451623 0.7451623 0.8460197 0.8460197 0.9296349 0.9296349 1.0297931 1.0297931 1.1645224 1.1645224 1.2350885 1.2350885 1.3460760 1.3460760 1.4274570 1.4274570 1.4937974 1.4937974 1.5564974 1.5564974 1.6276733 1.6276733 1.7096594 1.7096594 1.8222446 1.8222446 1.8573158 1.8573158 1.9135545 1.9135545 1.9548411 1.9548411 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1971.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1419.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 498.098 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.201 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.23077 0.50000 0.42857 615 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5965454 -3.5965454 -3.5923508 -3.5923508 -3.5864246 -3.5864246 -3.4736603 -3.4736603 -2.2205087 -2.2205087 -2.2200407 -2.2200407 -2.2200177 -2.2200177 -2.2198763 -2.2198763 -2.2188633 -2.2188633 -1.4125030 -1.4125030 -1.4108282 -1.4108282 -1.4090418 -1.4090418 -0.4324979 -0.4324979 -0.0048795 -0.0048795 0.1095302 0.1095302 0.1415274 0.1415274 0.1888516 0.1888516 0.2277554 0.2277554 0.2520881 0.2520881 0.3396803 0.3396803 0.3986925 0.3986925 0.5873475 0.5873475 0.7332877 0.7332877 0.8671241 0.8671241 0.9284751 0.9284751 1.0006590 1.0006590 1.1792088 1.1792088 1.2554616 1.2554616 1.3382680 1.3382680 1.4296981 1.4296981 1.4665042 1.4665042 1.5766742 1.5766742 1.6701263 1.6701263 1.6920391 1.6920391 1.8195110 1.8195110 1.8385546 1.8385546 1.8883311 1.8883311 1.9466637 1.9466637 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1303.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 488.744 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.676 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.23077 0.50000 0.50000 616 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5965454 -3.5965454 -3.5923509 -3.5923509 -3.5864239 -3.5864239 -3.4736602 -3.4736602 -2.2205088 -2.2205088 -2.2200417 -2.2200417 -2.2200023 -2.2200023 -2.2198818 -2.2198818 -2.2188433 -2.2188433 -1.4125030 -1.4125030 -1.4108287 -1.4108287 -1.4090409 -1.4090409 -0.4324717 -0.4324717 -0.0051247 -0.0051247 0.1092115 0.1092115 0.1418090 0.1418090 0.1889082 0.1889082 0.2276956 0.2276956 0.2520685 0.2520685 0.3400027 0.3400027 0.3999322 0.3999322 0.5867955 0.5867955 0.7288124 0.7288124 0.8778576 0.8778576 0.9271915 0.9271915 0.9883667 0.9883667 1.1823403 1.1823403 1.2693907 1.2693907 1.3319195 1.3319195 1.4345857 1.4345857 1.4498016 1.4498016 1.5888609 1.5888609 1.6706903 1.6706903 1.7056320 1.7056320 1.8123495 1.8123495 1.8249093 1.8249093 1.8819254 1.8819254 1.9465941 1.9465941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4251.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1366.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 455.544 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.638 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.26923 0.26923 0.00000 617 MATRIX SIZE 726 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5973617 -3.5950581 -3.5938047 -3.5915307 -3.5866783 -3.5861810 -3.4737293 -3.4736057 -2.2206152 -2.2205348 -2.2200627 -2.2200593 -2.2200399 -2.2200301 -2.2199096 -2.2198672 -2.2189217 -2.2188984 -1.4123040 -1.4119617 -1.4114415 -1.4103355 -1.4095049 -1.4087199 -0.4686805 -0.4211932 0.0148706 0.0473553 0.0727060 0.0950321 0.1205692 0.1515738 0.1718731 0.2182166 0.2220432 0.2441467 0.2549972 0.2634462 0.3548778 0.3644059 0.3775892 0.3826807 0.6098315 0.6311430 0.7555199 0.8038165 0.8366505 0.8707108 0.9115537 0.9333464 0.9998760 1.0277595 1.0913802 1.1451349 1.1471509 1.1680025 1.3306090 1.3498951 1.3869005 1.3968036 1.4433855 1.4575257 1.4786139 1.5731149 1.6367418 1.6454410 1.6484099 1.7348607 1.8087867 1.8795990 1.9045875 1.9313167 1.9570077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 965.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 304.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.26923 0.26923 0.07143 618 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973614 -3.5950580 -3.5938040 -3.5915301 -3.5866772 -3.5861807 -3.4737292 -3.4736057 -2.2206137 -2.2205324 -2.2200799 -2.2200499 -2.2200361 -2.2200103 -2.2199043 -2.2198490 -2.2189181 -2.2188949 -1.4123033 -1.4119618 -1.4114425 -1.4103359 -1.4095030 -1.4087203 -0.4685084 -0.4213756 0.0146331 0.0475562 0.0716316 0.0959815 0.1203232 0.1517010 0.1718342 0.2184676 0.2221181 0.2445209 0.2549953 0.2634627 0.3545250 0.3638762 0.3732392 0.3885447 0.6077318 0.6346767 0.7517171 0.8104605 0.8155274 0.8923187 0.9138641 0.9320515 0.9993409 1.0265197 1.0794050 1.0989149 1.1846203 1.1952605 1.3229720 1.3419622 1.3875323 1.3984835 1.4386478 1.4571936 1.5012259 1.5695127 1.6080373 1.6522820 1.6636097 1.7513886 1.8081709 1.8631507 1.8977995 1.9228311 1.9299197 1.9855648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1703.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 561.506 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.853 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.26923 0.26923 0.14286 619 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973614 -3.5950582 -3.5938038 -3.5915297 -3.5866773 -3.5861801 -3.4737290 -3.4736059 -2.2206119 -2.2205210 -2.2200852 -2.2200500 -2.2200370 -2.2199997 -2.2198953 -2.2198551 -2.2189188 -2.2188944 -1.4123021 -1.4119621 -1.4114461 -1.4103370 -1.4094981 -1.4087218 -0.4680195 -0.4218947 0.0139668 0.0481262 0.0690526 0.0982063 0.1196236 0.1520291 0.1717083 0.2191999 0.2223269 0.2454983 0.2550034 0.2634653 0.3533442 0.3626428 0.3689882 0.3972406 0.6013362 0.6449886 0.7459121 0.7862263 0.8246877 0.9089624 0.9271876 0.9331596 0.9976755 1.0210228 1.0566730 1.0637188 1.2166210 1.2427911 1.2987481 1.3302947 1.3768493 1.4216833 1.4416128 1.4573985 1.5278442 1.5436732 1.6001448 1.6630693 1.6800119 1.7807223 1.8046942 1.8280201 1.8658060 1.8913113 1.9123627 1.9762380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1675.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 546.077 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.26923 0.26923 0.21429 620 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973611 -3.5950583 -3.5938039 -3.5915287 -3.5866780 -3.5861796 -3.4737286 -3.4736062 -2.2206085 -2.2205179 -2.2200736 -2.2200384 -2.2199927 -2.2199922 -2.2198994 -2.2198505 -2.2189036 -2.2188788 -1.4123000 -1.4119624 -1.4114514 -1.4103383 -1.4094909 -1.4087238 -0.4672925 -0.4226660 0.0130131 0.0489712 0.0660273 0.1007124 0.1185863 0.1524476 0.1715274 0.2203653 0.2226320 0.2467180 0.2550013 0.2634779 0.3512027 0.3614290 0.3668927 0.4063867 0.5909061 0.6612928 0.7434593 0.7610637 0.8379048 0.9125222 0.9156278 0.9617185 0.9946006 1.0101579 1.0240318 1.0650144 1.2345605 1.2798158 1.2798163 1.3271977 1.3746068 1.4481407 1.4497158 1.4627800 1.4959172 1.5374352 1.6337644 1.6781526 1.6910309 1.7881812 1.7906986 1.7967401 1.8313234 1.8658904 1.8987314 1.9786542 1.9790461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1629.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 526.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.351 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.7, HORB = 0.0, DIAG = 1.3 K= 0.26923 0.26923 0.28571 621 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973616 -3.5950582 -3.5938038 -3.5915290 -3.5866785 -3.5861811 -3.4737283 -3.4736065 -2.2206046 -2.2205147 -2.2200793 -2.2200408 -2.2200059 -2.2199947 -2.2199063 -2.2198971 -2.2189193 -2.2188848 -1.4122983 -1.4119627 -1.4114572 -1.4103401 -1.4094833 -1.4087266 -0.4664544 -0.4235537 0.0119601 0.0499391 0.0632550 0.1029031 0.1174017 0.1528329 0.1713085 0.2217942 0.2229591 0.2477978 0.2550027 0.2634767 0.3484435 0.3606291 0.3669263 0.4152090 0.5778713 0.6824205 0.7365764 0.7506649 0.8446735 0.8941317 0.9137673 0.9792618 0.9897764 1.0055843 1.0062370 1.0855615 1.2039979 1.2897321 1.3029055 1.3447202 1.3766800 1.4447680 1.4633018 1.4699733 1.4853551 1.5429557 1.6665917 1.6893998 1.6909826 1.7509829 1.7670181 1.7978477 1.8148031 1.8425600 1.9047285 1.9566911 1.9815528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1244.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 418.205 Mflops Seclr4(Backtransform (CPU)) : 0.040 249.480 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.26923 0.26923 0.35714 622 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973611 -3.5950583 -3.5938033 -3.5915291 -3.5866787 -3.5861799 -3.4737280 -3.4736068 -2.2206053 -2.2205241 -2.2200779 -2.2200354 -2.2199967 -2.2199834 -2.2199124 -2.2198895 -2.2189191 -2.2188936 -1.4122965 -1.4119629 -1.4114624 -1.4103419 -1.4094764 -1.4087289 -0.4656676 -0.4243854 0.0110262 0.0508431 0.0611031 0.1045337 0.1163054 0.1531115 0.1711088 0.2232093 0.2232719 0.2484978 0.2550007 0.2634810 0.3458207 0.3601948 0.3684119 0.4228851 0.5648500 0.7066576 0.7223739 0.7574574 0.8424650 0.8652823 0.9136838 0.9814005 0.9854166 0.9979543 1.0217726 1.1170526 1.1639996 1.2869323 1.3223329 1.3631278 1.3803310 1.4116606 1.4694703 1.4973784 1.5185525 1.5564938 1.6474899 1.6817930 1.6853377 1.7174972 1.7810413 1.8033525 1.8084072 1.8341978 1.9129606 1.9324657 1.9799437 1.9868305 1.9978258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 941.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 208.262 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.954 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 2.8 K= 0.26923 0.26923 0.42857 623 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973622 -3.5950583 -3.5938026 -3.5915288 -3.5866778 -3.5861792 -3.4737278 -3.4736070 -2.2205838 -2.2205370 -2.2200443 -2.2200314 -2.2199952 -2.2199766 -2.2198905 -2.2198840 -2.2189070 -2.2188775 -1.4122955 -1.4119629 -1.4114659 -1.4103430 -1.4094714 -1.4087303 -0.4651035 -0.4249805 0.0103847 0.0514889 0.0597536 0.1055238 0.1155313 0.1532666 0.1709679 0.2234909 0.2242654 0.2488197 0.2550030 0.2634908 0.3439934 0.3599866 0.3701373 0.4283450 0.5550380 0.7131758 0.7303640 0.7664225 0.8347656 0.8370430 0.9136836 0.9799307 0.9836748 0.9943852 1.0487307 1.1189412 1.1543317 1.2839069 1.3148410 1.3717606 1.3814752 1.4047427 1.4780115 1.5294053 1.5560796 1.5773408 1.6174341 1.6435518 1.6594328 1.6931699 1.8098213 1.8152060 1.8352589 1.8353189 1.9010059 1.9101242 1.9691925 1.9711595 1.9731434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3058.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1310.935 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 499.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.431 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.26923 0.26923 0.50000 624 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5973622 -3.5950581 -3.5938023 -3.5915289 -3.5866779 -3.5861800 -3.4737278 -3.4736071 -2.2205842 -2.2205377 -2.2200310 -2.2200308 -2.2199961 -2.2199810 -2.2198939 -2.2198726 -2.2189353 -2.2188788 -1.4122951 -1.4119630 -1.4114670 -1.4103434 -1.4094698 -1.4087310 -0.4648981 -0.4251976 0.0101570 0.0517228 0.0592956 0.1058530 0.1152498 0.1533153 0.1709181 0.2235617 0.2246581 0.2488970 0.2550037 0.2634917 0.3433411 0.3599234 0.3708888 0.4303682 0.5513467 0.7100569 0.7424990 0.7709204 0.8231477 0.8302586 0.9137925 0.9792573 0.9833995 0.9931574 1.0784180 1.0862596 1.1685658 1.2827878 1.3037963 1.3740054 1.3815963 1.4073983 1.4834610 1.5449144 1.5907600 1.5981852 1.5998161 1.6051250 1.6412392 1.6800072 1.8170652 1.8251986 1.8414991 1.8701381 1.8805676 1.8925418 1.9578939 1.9645352 1.9677999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2551.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1739.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 593.267 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.957 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.2 K= 0.26923 0.30769 0.00000 625 MATRIX SIZE 726 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973780 -3.5954036 -3.5934693 -3.5915216 -3.5866407 -3.5862152 -3.4737178 -3.4736119 -2.2206011 -2.2205344 -2.2200834 -2.2200820 -2.2200478 -2.2200440 -2.2199155 -2.2198491 -2.2189153 -2.2188977 -1.4123800 -1.4120936 -1.4113652 -1.4103743 -1.4094670 -1.4087566 -0.4615890 -0.4201257 0.0095602 0.0359353 0.0821689 0.1018361 0.1228069 0.1503835 0.1753061 0.2100751 0.2192912 0.2410977 0.2526112 0.2638057 0.3525099 0.3543366 0.3729859 0.3763410 0.6013039 0.6233755 0.7397528 0.7869347 0.8462451 0.8764229 0.9260351 0.9712634 1.0119478 1.0508773 1.0807436 1.1215403 1.1599123 1.1768266 1.3435446 1.3565332 1.3985352 1.4153284 1.4248344 1.4740048 1.4746564 1.5960182 1.6198195 1.6638545 1.6875792 1.7347385 1.7759838 1.8495559 1.8831118 1.9130220 1.9829279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1814.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1120.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 283.857 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.755 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 0.26923 0.30769 0.07143 626 MATRIX SIZE 725 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973779 -3.5954041 -3.5934693 -3.5915212 -3.5866408 -3.5862152 -3.4737177 -3.4736120 -2.2206000 -2.2205313 -2.2200860 -2.2200705 -2.2200473 -2.2200344 -2.2199135 -2.2198450 -2.2189131 -2.2188951 -1.4123795 -1.4120936 -1.4113663 -1.4103746 -1.4094656 -1.4087571 -0.4614333 -0.4202791 0.0093447 0.0360698 0.0809096 0.1029174 0.1225250 0.1505260 0.1752497 0.2103030 0.2194058 0.2413656 0.2526131 0.2638052 0.3505197 0.3552938 0.3700055 0.3812566 0.5992837 0.6269093 0.7367996 0.7933947 0.8212553 0.9028629 0.9267445 0.9675742 1.0126453 1.0434808 1.0706832 1.1052383 1.1686251 1.2089406 1.3208790 1.3592553 1.3844110 1.4251671 1.4442457 1.4678158 1.4922111 1.5904928 1.6175719 1.6427466 1.7025367 1.7452259 1.7803679 1.8410785 1.8707358 1.9170658 1.9502142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1066.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 312.996 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 2.0 K= 0.26923 0.30769 0.14286 627 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973778 -3.5954032 -3.5934688 -3.5915209 -3.5866401 -3.5862149 -3.4737175 -3.4736121 -2.2205958 -2.2205169 -2.2200853 -2.2200525 -2.2200327 -2.2200088 -2.2199015 -2.2198511 -2.2189159 -2.2188964 -1.4123782 -1.4120933 -1.4113693 -1.4103758 -1.4094612 -1.4087581 -0.4609906 -0.4207150 0.0087392 0.0364433 0.0780092 0.1053251 0.1217336 0.1509075 0.1750882 0.2109779 0.2197446 0.2420473 0.2526229 0.2637971 0.3471032 0.3561493 0.3676687 0.3889656 0.5935338 0.6367647 0.7329395 0.7867638 0.8099222 0.9228524 0.9425383 0.9565247 1.0126208 1.0267163 1.0554191 1.0827240 1.2025904 1.2530855 1.2832337 1.3487123 1.3831080 1.4377447 1.4656190 1.4700097 1.5246066 1.5666029 1.5998906 1.6479431 1.7150337 1.7568647 1.7911729 1.8164266 1.8511766 1.9067679 1.9137438 1.9761955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1417.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 481.832 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.26923 0.30769 0.21429 628 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973775 -3.5954032 -3.5934685 -3.5915210 -3.5866410 -3.5862140 -3.4737173 -3.4736124 -2.2205907 -2.2205144 -2.2200727 -2.2200417 -2.2200140 -2.2200026 -2.2198872 -2.2198621 -2.2189028 -2.2188794 -1.4123765 -1.4120933 -1.4113744 -1.4103772 -1.4094550 -1.4087596 -0.4603327 -0.4213639 0.0078634 0.0369723 0.0747749 0.1078679 0.1205764 0.1514008 0.1748494 0.2119979 0.2202810 0.2428481 0.2526259 0.2637759 0.3433872 0.3568644 0.3668318 0.3976315 0.5843978 0.6517953 0.7332471 0.7587423 0.8243895 0.9173439 0.9402555 0.9725077 0.9993768 1.0254830 1.0389322 1.0799242 1.2190049 1.2636814 1.2927994 1.3412042 1.3863314 1.4531740 1.4672494 1.4931493 1.5151389 1.5582897 1.6122509 1.6639646 1.7181574 1.7583921 1.7783562 1.8059224 1.8223804 1.8735629 1.9042692 1.9610164 1.9797934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1131.055 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 282.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.2 K= 0.26923 0.30769 0.28571 629 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973780 -3.5954035 -3.5934684 -3.5915212 -3.5866409 -3.5862149 -3.4737170 -3.4736127 -2.2205852 -2.2205225 -2.2200692 -2.2200442 -2.2200081 -2.2199978 -2.2199040 -2.2198803 -2.2188963 -2.2188810 -1.4123748 -1.4120934 -1.4113801 -1.4103792 -1.4094482 -1.4087612 -0.4595747 -0.4221123 0.0068880 0.0375399 0.0719605 0.1099589 0.1192805 0.1518668 0.1745781 0.2131705 0.2209401 0.2434910 0.2526299 0.2637457 0.3399007 0.3576918 0.3671786 0.4065281 0.5728438 0.6706578 0.7312339 0.7443279 0.8321671 0.8955229 0.9343048 0.9795769 0.9954068 1.0242171 1.0380975 1.0948674 1.1848072 1.2972916 1.3071647 1.3475129 1.3964419 1.4594845 1.4651466 1.4848720 1.5187425 1.5713898 1.6477539 1.6728230 1.7048153 1.7472763 1.7698464 1.7895322 1.7984620 1.8478729 1.9032674 1.9375743 1.9723767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1066.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 292.744 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.320 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.26923 0.30769 0.35714 630 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973782 -3.5954035 -3.5934677 -3.5915211 -3.5866416 -3.5862140 -3.4737167 -3.4736129 -2.2205865 -2.2205227 -2.2200649 -2.2200532 -2.2200091 -2.2200051 -2.2198955 -2.2198873 -2.2189116 -2.2188847 -1.4123732 -1.4120931 -1.4113851 -1.4103809 -1.4094422 -1.4087632 -0.4588636 -0.4228148 0.0060101 0.0380300 0.0698915 0.1114129 0.1181176 0.1522185 0.1743345 0.2142489 0.2216391 0.2438231 0.2526357 0.2637213 0.3370671 0.3584790 0.3683489 0.4147513 0.5609858 0.6905202 0.7173195 0.7546891 0.8271174 0.8678085 0.9333955 0.9766837 1.0039903 1.0232221 1.0401684 1.1165751 1.1547025 1.3052187 1.3290033 1.3548395 1.4112411 1.4237755 1.4709932 1.5061767 1.5460774 1.5862102 1.6418823 1.6736640 1.7126403 1.7144904 1.7694046 1.7760751 1.7997330 1.8301517 1.9074285 1.9127575 1.9671214 1.9801292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1529.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 627.456 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.431 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.26923 0.30769 0.42857 631 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973783 -3.5954033 -3.5934671 -3.5915211 -3.5866411 -3.5862136 -3.4737166 -3.4736131 -2.2205865 -2.2205180 -2.2200594 -2.2200408 -2.2200118 -2.2199900 -2.2198928 -2.2198749 -2.2189181 -2.2188815 -1.4123721 -1.4120932 -1.4113885 -1.4103821 -1.4094378 -1.4087641 -0.4583541 -0.4233186 0.0054035 0.0383531 0.0686615 0.1122315 0.1173253 0.1524235 0.1741687 0.2149951 0.2221958 0.2439153 0.2526392 0.2637036 0.3352149 0.3589783 0.3696385 0.4209156 0.5517936 0.6990824 0.7183500 0.7693884 0.8132745 0.8428627 0.9343601 0.9770199 1.0149018 1.0253721 1.0428113 1.0976515 1.1707497 1.3021409 1.3309542 1.3588936 1.4091229 1.4231198 1.4783417 1.5354340 1.5772172 1.5899411 1.6242303 1.6610528 1.6752134 1.7085015 1.7721577 1.7955318 1.8132079 1.8298967 1.8814948 1.9145722 1.9487051 1.9648575 1.9768232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2426.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1011.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.050 119.834 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.679 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 4.5 K= 0.26923 0.30769 0.50000 632 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973783 -3.5954034 -3.5934668 -3.5915211 -3.5866408 -3.5862135 -3.4737165 -3.4736131 -2.2205852 -2.2205180 -2.2200591 -2.2200408 -2.2200051 -2.2199800 -2.2198924 -2.2198721 -2.2189126 -2.2188770 -1.4123717 -1.4120931 -1.4113897 -1.4103825 -1.4094361 -1.4087644 -0.4581686 -0.4235020 0.0051876 0.0384650 0.0682579 0.1124871 0.1170513 0.1524894 0.1741094 0.2152588 0.2224102 0.2439205 0.2526408 0.2636991 0.3345722 0.3591375 0.3701966 0.4232724 0.5482697 0.6975551 0.7258406 0.7780981 0.8050103 0.8307408 0.9349985 0.9772360 1.0198737 1.0271449 1.0506161 1.0776498 1.1855363 1.3009328 1.3211875 1.3594595 1.4163960 1.4222387 1.4835212 1.5504394 1.5778112 1.6131540 1.6187327 1.6362275 1.6635317 1.6981356 1.7720790 1.8083354 1.8286529 1.8452285 1.8594255 1.9060107 1.9398107 1.9545456 1.9705073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1204.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 385.786 Mflops Seclr4(Backtransform (CPU)) : 0.020 473.040 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.26923 0.34615 0.00000 633 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973504 -3.5957362 -3.5931478 -3.5915538 -3.5866009 -3.5862526 -3.4737058 -3.4736192 -2.2205689 -2.2205118 -2.2200953 -2.2200562 -2.2200343 -2.2200291 -2.2199121 -2.2198438 -2.2189068 -2.2188794 -1.4124546 -1.4122217 -1.4112664 -1.4104289 -1.4094128 -1.4088054 -0.4542992 -0.4197507 0.0043535 0.0244689 0.0926378 0.1093035 0.1246833 0.1490620 0.1789716 0.2017271 0.2182304 0.2375854 0.2504732 0.2640083 0.3418830 0.3504961 0.3662746 0.3759208 0.5946505 0.6175798 0.7246007 0.7692541 0.8610095 0.8838598 0.9336661 1.0018014 1.0097340 1.0780361 1.0830104 1.0983117 1.1802118 1.1995559 1.3429341 1.3467506 1.3897190 1.3931266 1.4461016 1.5002313 1.5092435 1.5935195 1.6329017 1.6755036 1.6880124 1.7257079 1.7912313 1.8097193 1.8676658 1.9013468 1.9955947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 Time for los (hamilt) : 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2498.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1703.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 567.887 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.355 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 1.2 K= 0.26923 0.34615 0.07143 634 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973504 -3.5957351 -3.5931478 -3.5915542 -3.5866006 -3.5862528 -3.4737057 -3.4736192 -2.2205712 -2.2205061 -2.2200896 -2.2200643 -2.2200410 -2.2200331 -2.2199123 -2.2198474 -2.2189078 -2.2188894 -1.4124544 -1.4122215 -1.4112676 -1.4104294 -1.4094116 -1.4088055 -0.4541629 -0.4198713 0.0041598 0.0245262 0.0912340 0.1104674 0.1243773 0.1492345 0.1788994 0.2019694 0.2183484 0.2377405 0.2504797 0.2639866 0.3407948 0.3505461 0.3665762 0.3779155 0.5924906 0.6208400 0.7228336 0.7754891 0.8317705 0.9141028 0.9334283 0.9856975 1.0181214 1.0583510 1.0892449 1.1034728 1.1708112 1.2298215 1.3059672 1.3603042 1.3805957 1.4147073 1.4605734 1.4961783 1.5170280 1.5934505 1.6342771 1.6471559 1.6954387 1.7351936 1.7894755 1.8141527 1.8523485 1.9086702 1.9680725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 982.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 319.015 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.26923 0.34615 0.14286 635 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973502 -3.5957347 -3.5931473 -3.5915545 -3.5866003 -3.5862523 -3.4737056 -3.4736193 -2.2205773 -2.2205077 -2.2200776 -2.2200614 -2.2200404 -2.2200247 -2.2199066 -2.2198540 -2.2189088 -2.2188917 -1.4124534 -1.4122211 -1.4112705 -1.4104308 -1.4094080 -1.4088060 -0.4537756 -0.4202150 0.0036158 0.0246815 0.0881292 0.1128794 0.1235525 0.1496939 0.1786939 0.2026565 0.2186939 0.2381252 0.2504931 0.2639219 0.3382247 0.3508056 0.3672280 0.3833223 0.5870108 0.6292026 0.7217845 0.7853453 0.8012930 0.9273112 0.9509564 0.9640674 1.0261645 1.0378213 1.0763910 1.1077324 1.1905584 1.2599397 1.2743942 1.3531847 1.3813674 1.4390352 1.4904823 1.4992690 1.5321276 1.5827082 1.6146924 1.6401727 1.6987171 1.7446859 1.7712236 1.8224911 1.8356530 1.9141569 1.9276067 1.9922875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1053.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 311.056 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.26923 0.34615 0.21429 636 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973508 -3.5957343 -3.5931472 -3.5915550 -3.5866005 -3.5862512 -3.4737054 -3.4736195 -2.2205720 -2.2205134 -2.2200740 -2.2200587 -2.2200323 -2.2200138 -2.2198897 -2.2198636 -2.2188889 -2.2188764 -1.4124522 -1.4122209 -1.4112749 -1.4104326 -1.4094024 -1.4088067 -0.4532004 -0.4207274 0.0028229 0.0248930 0.0847876 0.1151270 0.1224853 0.1502935 0.1783962 0.2036856 0.2192334 0.2385217 0.2505183 0.2638240 0.3352239 0.3514706 0.3680699 0.3908760 0.5791193 0.6410438 0.7257202 0.7629640 0.8086196 0.9115281 0.9464380 0.9793793 1.0090806 1.0462192 1.0697566 1.1051378 1.2061437 1.2432952 1.3056591 1.3464189 1.3884853 1.4625885 1.4863230 1.5298856 1.5433448 1.5645634 1.6118425 1.6516134 1.7009367 1.7318855 1.7486790 1.8181168 1.8283402 1.8908255 1.9160481 1.9630381 1.9908376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1015.350 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 308.461 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.776 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.2, HORB = 0.0, DIAG = 2.0 K= 0.26923 0.34615 0.28571 637 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973507 -3.5957342 -3.5931463 -3.5915552 -3.5866006 -3.5862517 -3.4737051 -3.4736198 -2.2205685 -2.2205084 -2.2200630 -2.2200506 -2.2200154 -2.2200022 -2.2198832 -2.2198730 -2.2188925 -2.2188669 -1.4124506 -1.4122203 -1.4112799 -1.4104346 -1.4093967 -1.4088077 -0.4525387 -0.4213200 0.0019386 0.0251083 0.0819440 0.1164725 0.1216441 0.1508793 0.1780783 0.2048572 0.2198789 0.2387618 0.2505430 0.2637038 0.3324157 0.3525326 0.3691036 0.3993695 0.5695807 0.6553073 0.7283614 0.7468737 0.8158200 0.8899679 0.9413987 0.9792327 0.9960973 1.0690188 1.0716505 1.1031605 1.1768063 1.2822085 1.3149737 1.3456343 1.4114350 1.4671050 1.4845739 1.5117574 1.5539785 1.6026877 1.6256916 1.6584673 1.6957744 1.7063990 1.7425603 1.8010796 1.8119349 1.8628623 1.9173410 1.9343036 1.9732435 1.9960265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1079.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 245.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.682 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 2.4 K= 0.26923 0.34615 0.35714 638 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973507 -3.5957341 -3.5931460 -3.5915552 -3.5866012 -3.5862513 -3.4737049 -3.4736200 -2.2205690 -2.2205105 -2.2200604 -2.2200471 -2.2200212 -2.2200040 -2.2198881 -2.2198729 -2.2189048 -2.2188813 -1.4124491 -1.4122202 -1.4112845 -1.4104365 -1.4093917 -1.4088089 -0.4519186 -0.4218781 0.0011379 0.0252836 0.0798828 0.1166836 0.1214371 0.1513328 0.1778024 0.2059438 0.2205284 0.2387834 0.2505616 0.2635966 0.3301477 0.3536797 0.3702351 0.4075423 0.5599444 0.6700030 0.7154655 0.7596450 0.8079007 0.8712846 0.9400504 0.9703320 0.9981989 1.0676134 1.0772492 1.1089591 1.1671587 1.3121960 1.3234175 1.3444966 1.4236164 1.4455437 1.4946550 1.5230474 1.5682146 1.6119626 1.6451679 1.6562431 1.6963773 1.7119165 1.7267413 1.7869270 1.7928786 1.8359507 1.9014961 1.9247093 1.9566215 1.9761343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1023.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 268.562 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.3 K= 0.26923 0.34615 0.42857 639 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973510 -3.5957344 -3.5931460 -3.5915551 -3.5866011 -3.5862514 -3.4737048 -3.4736201 -2.2205684 -2.2205121 -2.2200667 -2.2200486 -2.2200194 -2.2200075 -2.2198977 -2.2198803 -2.2189100 -2.2188759 -1.4124480 -1.4122201 -1.4112878 -1.4104378 -1.4093881 -1.4088097 -0.4514750 -0.4222793 0.0005806 0.0253932 0.0786666 0.1163467 0.1216003 0.1516062 0.1776163 0.2067047 0.2210175 0.2386897 0.2505721 0.2635261 0.3286702 0.3545212 0.3711675 0.4137425 0.5525021 0.6798934 0.7094427 0.7792825 0.7924191 0.8504436 0.9448326 0.9688228 1.0050927 1.0506777 1.0764964 1.1064287 1.1894906 1.3088939 1.3421754 1.3440544 1.4064327 1.4569222 1.4981360 1.5460449 1.5829056 1.5915177 1.6564114 1.6701833 1.6814475 1.7117632 1.7297739 1.7828214 1.7958331 1.8190445 1.8658874 1.9173633 1.9441049 1.9651165 1.9962602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 992.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 354.649 Mflops Seclr4(Backtransform (CPU)) : 0.040 246.716 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.26923 0.34615 0.50000 640 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973512 -3.5957345 -3.5931461 -3.5915547 -3.5866006 -3.5862516 -3.4737047 -3.4736202 -2.2205743 -2.2205164 -2.2200630 -2.2200445 -2.2200125 -2.2200010 -2.2198933 -2.2198815 -2.2189104 -2.2188773 -1.4124477 -1.4122200 -1.4112891 -1.4104382 -1.4093866 -1.4088098 -0.4513134 -0.4224254 0.0003818 0.0254302 0.0782682 0.1161585 0.1216973 0.1516953 0.1775547 0.2069795 0.2212016 0.2386353 0.2505728 0.2635090 0.3281560 0.3548232 0.3715328 0.4161112 0.5496519 0.6818765 0.7106336 0.7835802 0.7925378 0.8371736 0.9478992 0.9692458 1.0153570 1.0337081 1.0771776 1.1042851 1.2045209 1.3075800 1.3372300 1.3427444 1.4141309 1.4558063 1.4997653 1.5583565 1.5671241 1.6258873 1.6286918 1.6706951 1.6850876 1.7112411 1.7261349 1.7827662 1.8155296 1.8214984 1.8423692 1.8921360 1.9511168 1.9600073 1.9927618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1249.351 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 734.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.270 117.035 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.177 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.8, HORB = 0.0, DIAG = 4.9 K= 0.26923 0.38462 0.00000 641 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972798 -3.5960484 -3.5928450 -3.5916299 -3.5865585 -3.5862928 -3.4736935 -3.4736274 -2.2205575 -2.2205125 -2.2201066 -2.2200669 -2.2200484 -2.2200368 -2.2199120 -2.2198488 -2.2189097 -2.2188767 -1.4125168 -1.4123381 -1.4111547 -1.4105012 -1.4093443 -1.4088652 -0.4470941 -0.4202990 -0.0001104 0.0141735 0.1035265 0.1162221 0.1262548 0.1475057 0.1822431 0.1944102 0.2180959 0.2337763 0.2492046 0.2636673 0.3334528 0.3416780 0.3651735 0.3751473 0.5908137 0.6127997 0.7129595 0.7519859 0.8795559 0.8930001 0.9393000 1.0029265 1.0060145 1.0582254 1.1107504 1.1202982 1.2075616 1.2279212 1.3292175 1.3362280 1.3726890 1.3853575 1.4565928 1.5275567 1.5490705 1.5633879 1.6468383 1.6594878 1.6902090 1.7489537 1.7880825 1.8281440 1.8515323 1.8914159 1.9851933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1561.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1012.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 276.100 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.177 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.3 K= 0.26923 0.38462 0.07143 642 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972796 -3.5960481 -3.5928447 -3.5916299 -3.5865587 -3.5862927 -3.4736935 -3.4736275 -2.2205539 -2.2205102 -2.2200993 -2.2200626 -2.2200556 -2.2200439 -2.2199146 -2.2198593 -2.2189092 -2.2188878 -1.4125167 -1.4123379 -1.4111557 -1.4105017 -1.4093434 -1.4088651 -0.4469806 -0.4203843 -0.0002840 0.0141726 0.1018749 0.1174771 0.1259830 0.1477357 0.1821493 0.1946672 0.2181914 0.2338378 0.2492217 0.2636127 0.3326805 0.3419951 0.3660480 0.3763618 0.5885827 0.6152267 0.7127030 0.7579461 0.8455959 0.9269933 0.9364346 0.9792505 1.0182549 1.0713261 1.0956362 1.1253224 1.1961382 1.2549526 1.2885815 1.3584187 1.3721324 1.4002411 1.4661415 1.5245744 1.5526338 1.5674144 1.6406154 1.6619712 1.6792230 1.7381669 1.7964205 1.8185753 1.8524947 1.8988137 1.9717527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 996.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 313.038 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.737 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.26923 0.38462 0.14286 643 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972799 -3.5960465 -3.5928440 -3.5916296 -3.5865575 -3.5862925 -3.4736933 -3.4736275 -2.2205410 -2.2205067 -2.2200739 -2.2200655 -2.2200481 -2.2200429 -2.2199039 -2.2198670 -2.2188939 -2.2188761 -1.4125157 -1.4123374 -1.4111581 -1.4105030 -1.4093404 -1.4088651 -0.4466586 -0.4206283 -0.0007714 0.0141665 0.0984513 0.1195037 0.1255414 0.1483421 0.1818953 0.1953935 0.2184784 0.2339660 0.2492646 0.2634675 0.3308948 0.3427595 0.3679809 0.3801803 0.5833787 0.6209080 0.7152280 0.7708475 0.8099423 0.9201354 0.9546100 0.9683432 1.0295387 1.0609776 1.0969182 1.1277380 1.1993686 1.2460675 1.2937054 1.3543434 1.3742913 1.4370074 1.4929189 1.5187811 1.5585312 1.5788182 1.6174559 1.6587264 1.6748819 1.7222602 1.7675070 1.8278549 1.8565584 1.9111847 1.9393244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1336.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 681.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 176.285 Mflops Seclr4(Backtransform (CPU)) : 0.040 234.462 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.4 K= 0.26923 0.38462 0.21429 644 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972801 -3.5960461 -3.5928439 -3.5916288 -3.5865581 -3.5862912 -3.4736932 -3.4736277 -2.2205343 -2.2205040 -2.2200558 -2.2200530 -2.2200321 -2.2200275 -2.2198868 -2.2198623 -2.2188820 -2.2188648 -1.4125141 -1.4123369 -1.4111621 -1.4105048 -1.4093358 -1.4088653 -0.4461813 -0.4209936 -0.0014811 0.0141479 0.0949118 0.1200546 0.1259485 0.1491223 0.1815563 0.1964342 0.2189238 0.2340327 0.2493225 0.2632627 0.3288463 0.3438205 0.3700126 0.3863904 0.5767154 0.6285540 0.7230938 0.7696065 0.7950679 0.8939829 0.9513124 0.9838007 1.0251853 1.0579087 1.1098717 1.1201058 1.2085264 1.2291290 1.3193489 1.3453726 1.3906527 1.4706099 1.5022850 1.5384706 1.5621153 1.5788811 1.6041308 1.6526336 1.6857276 1.7009101 1.7306952 1.8254932 1.8608522 1.9029488 1.9232265 1.9703166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1331.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.690 133.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 213.944 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.245 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 5.0 K= 0.26923 0.38462 0.28571 645 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972801 -3.5960458 -3.5928433 -3.5916288 -3.5865580 -3.5862921 -3.4736930 -3.4736278 -2.2205316 -2.2205051 -2.2200516 -2.2200413 -2.2200318 -2.2200120 -2.2198831 -2.2198620 -2.2188860 -2.2188736 -1.4125126 -1.4123363 -1.4111666 -1.4105070 -1.4093312 -1.4088657 -0.4456333 -0.4214175 -0.0022767 0.0141131 0.0919404 0.1191011 0.1271114 0.1498775 0.1812142 0.1975875 0.2194548 0.2339628 0.2493756 0.2630380 0.3269442 0.3450751 0.3718498 0.3939351 0.5694345 0.6381723 0.7282302 0.7557754 0.7995576 0.8749269 0.9457009 0.9845920 1.0007336 1.0935513 1.0988828 1.1189781 1.1911179 1.2672878 1.3234422 1.3381495 1.4254997 1.4756859 1.4994980 1.5471686 1.5728390 1.5935268 1.6179694 1.6471912 1.6708629 1.7023330 1.7095131 1.8075598 1.8502674 1.8711209 1.9316177 1.9434002 1.9738292 1.9924964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 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) 70 Time for los (hamilt) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2396.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1711.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 538.465 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.245 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.26923 0.38462 0.35714 646 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972801 -3.5960461 -3.5928432 -3.5916289 -3.5865580 -3.5862917 -3.4736928 -3.4736280 -2.2205309 -2.2205049 -2.2200499 -2.2200387 -2.2200173 -2.2200126 -2.2198862 -2.2198670 -2.2188857 -2.2188660 -1.4125113 -1.4123359 -1.4111709 -1.4105089 -1.4093269 -1.4088658 -0.4451206 -0.4218188 -0.0029998 0.0140685 0.0897884 0.1178446 0.1281158 0.1504677 0.1809314 0.1986294 0.2199849 0.2337702 0.2494159 0.2628484 0.3254078 0.3462834 0.3733889 0.4013433 0.5626228 0.6490107 0.7160519 0.7682164 0.7908220 0.8689174 0.9377232 0.9744352 0.9950990 1.0673436 1.1228395 1.1303612 1.1907320 1.3088703 1.3209619 1.3338154 1.4307547 1.4657675 1.5214909 1.5434502 1.5787553 1.6014960 1.6398315 1.6518273 1.6697366 1.6917229 1.7231018 1.7871532 1.8214733 1.8438875 1.9043550 1.9386674 1.9474544 1.9729500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 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) 70 Time for los (hamilt) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2396.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1711.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 538.465 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.163 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.26923 0.38462 0.42857 647 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972800 -3.5960459 -3.5928430 -3.5916293 -3.5865584 -3.5862915 -3.4736927 -3.4736281 -2.2205292 -2.2205033 -2.2200481 -2.2200399 -2.2200200 -2.2200104 -2.2198902 -2.2198696 -2.2188950 -2.2188720 -1.4125105 -1.4123354 -1.4111737 -1.4105103 -1.4093240 -1.4088663 -0.4447544 -0.4221077 -0.0035028 0.0140305 0.0885128 0.1169096 0.1287072 0.1508299 0.1807475 0.1993551 0.2203831 0.2335622 0.2494412 0.2627211 0.3244055 0.3471492 0.3744441 0.4069037 0.5576524 0.6580702 0.7064065 0.7704120 0.7950749 0.8576405 0.9412333 0.9667244 0.9948023 1.0396044 1.1272995 1.1435066 1.2106596 1.3136377 1.3300145 1.3479550 1.3999548 1.4770379 1.5273901 1.5503741 1.5786289 1.6013458 1.6523920 1.6626797 1.6702925 1.7049678 1.7378979 1.7778066 1.7965411 1.8267990 1.8645143 1.8975370 1.9543809 1.9626131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1348.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 401.096 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.26923 0.38462 0.50000 648 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972796 -3.5960465 -3.5928431 -3.5916305 -3.5865582 -3.5862918 -3.4736927 -3.4736282 -2.2205307 -2.2205055 -2.2200601 -2.2200508 -2.2200262 -2.2200066 -2.2198924 -2.2198825 -2.2188974 -2.2188734 -1.4125103 -1.4123355 -1.4111747 -1.4105111 -1.4093230 -1.4088663 -0.4446214 -0.4222135 -0.0036837 0.0140156 0.0880943 0.1165706 0.1288952 0.1509515 0.1806794 0.1996128 0.2205270 0.2334745 0.2494419 0.2626782 0.3240552 0.3474609 0.3748241 0.4089958 0.5558085 0.6614439 0.7040863 0.7636638 0.8091593 0.8450922 0.9532543 0.9578148 0.9956886 1.0267428 1.1287514 1.1455334 1.2251351 1.3120528 1.3295793 1.3518701 1.3989123 1.4701258 1.5275867 1.5583334 1.5705612 1.6304857 1.6395087 1.6525196 1.6741380 1.7237624 1.7392243 1.7741492 1.7978486 1.8311005 1.8377185 1.8693046 1.9570420 1.9604458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1137.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 325.722 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.26923 0.42308 0.00000 649 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971666 -3.5963358 -3.5925635 -3.5917444 -3.5865145 -3.5863342 -3.4736812 -3.4736366 -2.2205188 -2.2205097 -2.2200789 -2.2200537 -2.2200461 -2.2200454 -2.2199089 -2.2198441 -2.2189031 -2.2188650 -1.4125572 -1.4124355 -1.4110361 -1.4105884 -1.4092656 -1.4089346 -0.4402716 -0.4219538 -0.0032490 0.0058103 0.1141227 0.1215915 0.1276739 0.1452512 0.1844210 0.1888735 0.2188410 0.2298848 0.2495768 0.2622864 0.3273241 0.3324926 0.3664091 0.3738829 0.5901249 0.6078917 0.7067464 0.7361120 0.9008456 0.9036184 0.9410555 0.9907383 1.0011617 1.0344208 1.1430662 1.1450587 1.2441247 1.2543427 1.3097256 1.3261442 1.3620562 1.3913799 1.4688265 1.5017679 1.5433108 1.5531509 1.6515296 1.6768453 1.7258258 1.7644036 1.7905460 1.8353424 1.8586008 1.8844465 1.9559394 1.9823890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1548.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 510.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.189 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.26923 0.42308 0.07143 650 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971676 -3.5963356 -3.5925642 -3.5917445 -3.5865147 -3.5863352 -3.4736812 -3.4736367 -2.2205219 -2.2205044 -2.2200963 -2.2200694 -2.2200553 -2.2200507 -2.2199111 -2.2198759 -2.2189036 -2.2188793 -1.4125571 -1.4124356 -1.4110371 -1.4105890 -1.4092651 -1.4089348 -0.4401851 -0.4220031 -0.0034038 0.0057647 0.1119580 0.1227437 0.1278233 0.1456215 0.1842946 0.1891370 0.2188973 0.2298732 0.2495951 0.2622056 0.3268276 0.3330083 0.3673335 0.3748910 0.5880049 0.6090601 0.7081919 0.7416934 0.8617130 0.9306240 0.9412473 0.9733487 1.0146320 1.0537083 1.1185613 1.1532437 1.2307621 1.2738931 1.2830711 1.3570498 1.3623911 1.3957725 1.4762922 1.5020742 1.5397977 1.5600400 1.6491734 1.6791330 1.7094779 1.7483527 1.8011746 1.8141440 1.8808114 1.8851068 1.9542462 1.9883906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1075.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.430 142.090 Mflops Seclr4(Backtransform (CPU)) : 0.020 472.883 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 3.9 K= 0.26923 0.42308 0.14286 651 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971675 -3.5963351 -3.5925637 -3.5917443 -3.5865137 -3.5863348 -3.4736811 -3.4736367 -2.2205226 -2.2205011 -2.2200778 -2.2200593 -2.2200484 -2.2200434 -2.2199005 -2.2198715 -2.2188885 -2.2188747 -1.4125562 -1.4124351 -1.4110392 -1.4105907 -1.4092626 -1.4089343 -0.4399391 -0.4221435 -0.0038347 0.0056364 0.1080720 0.1227751 0.1293851 0.1465508 0.1840020 0.1898391 0.2190780 0.2298288 0.2496504 0.2619996 0.3257991 0.3341557 0.3696440 0.3780303 0.5832988 0.6115477 0.7143920 0.7547826 0.8242899 0.9020647 0.9606611 0.9750975 1.0324202 1.0825263 1.0911034 1.1454784 1.2271279 1.2431444 1.3155372 1.3620235 1.3697312 1.4291700 1.4950412 1.5031333 1.5353950 1.5745099 1.6425434 1.6631968 1.6949975 1.7254381 1.7712838 1.8213195 1.8889834 1.9042411 1.9429289 1.9816130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1491.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 411.392 Mflops Seclr4(Backtransform (CPU)) : 0.020 466.292 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.26923 0.42308 0.21429 652 MATRIX SIZE 710 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971673 -3.5963339 -3.5925636 -3.5917441 -3.5865141 -3.5863337 -3.4736810 -3.4736368 -2.2205164 -2.2204972 -2.2200570 -2.2200508 -2.2200396 -2.2200326 -2.2198750 -2.2198597 -2.2188674 -2.2188603 -1.4125549 -1.4124343 -1.4110428 -1.4105924 -1.4092589 -1.4089337 -0.4395750 -0.4223548 -0.0044635 0.0054434 0.1042893 0.1211081 0.1317393 0.1476721 0.1836666 0.1907854 0.2193706 0.2296946 0.2497218 0.2617225 0.3247106 0.3354994 0.3724206 0.3832235 0.5779614 0.6152232 0.7254761 0.7664900 0.7957765 0.8719934 0.9589367 0.9844585 1.0416949 1.0711797 1.1144540 1.1324293 1.2244988 1.2372950 1.3298823 1.3530958 1.3987230 1.4720726 1.4938873 1.5261488 1.5369953 1.5931894 1.6162667 1.6463141 1.6740838 1.7185769 1.7474663 1.8184749 1.8933808 1.9006731 1.9344465 1.9661034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1682.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1070.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 289.074 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.857 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.26923 0.42308 0.28571 653 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971675 -3.5963334 -3.5925632 -3.5917441 -3.5865136 -3.5863342 -3.4736809 -3.4736369 -2.2205137 -2.2204960 -2.2200559 -2.2200473 -2.2200260 -2.2200140 -2.2198665 -2.2198527 -2.2188677 -2.2188652 -1.4125536 -1.4124335 -1.4110467 -1.4105949 -1.4092551 -1.4089333 -0.4391586 -0.4226020 -0.0051707 0.0052182 0.1011527 0.1191017 0.1336677 0.1487003 0.1833674 0.1917782 0.2197292 0.2294700 0.2497870 0.2614404 0.3237309 0.3368509 0.3750534 0.3896256 0.5730459 0.6210204 0.7317634 0.7644543 0.7885129 0.8546646 0.9531691 0.9843353 1.0123569 1.0813372 1.1168385 1.1529053 1.2168994 1.2616642 1.3298863 1.3435056 1.4401993 1.4738329 1.5069768 1.5348997 1.5725067 1.5864313 1.6132249 1.6351243 1.6441492 1.7164535 1.7461326 1.8075970 1.8691432 1.8829707 1.9306806 1.9507359 1.9828787 1.9960124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1556.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 672.133 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.26923 0.42308 0.35714 654 MATRIX SIZE 710 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971675 -3.5963338 -3.5925633 -3.5917438 -3.5865139 -3.5863344 -3.4736808 -3.4736370 -2.2205143 -2.2204953 -2.2200488 -2.2200395 -2.2200283 -2.2200205 -2.2198844 -2.2198717 -2.2188819 -2.2188679 -1.4125524 -1.4124331 -1.4110506 -1.4105971 -1.4092520 -1.4089330 -0.4387702 -0.4228385 -0.0058148 0.0050050 0.0988712 0.1173566 0.1349471 0.1494808 0.1831438 0.1926437 0.2200906 0.2291987 0.2498306 0.2612112 0.3229346 0.3380216 0.3772104 0.3958576 0.5692902 0.6287625 0.7199882 0.7650333 0.7903329 0.8577707 0.9402078 0.9769373 0.9968784 1.0505822 1.1544057 1.1669351 1.2183031 1.2957643 1.3272567 1.3376275 1.4381260 1.4757822 1.5257585 1.5412534 1.5690250 1.5959479 1.6237535 1.6399328 1.6502610 1.7013591 1.7637829 1.7934933 1.8417770 1.8459324 1.9114376 1.9247346 1.9635897 1.9664925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1996.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1382.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 452.107 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.245 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.26923 0.42308 0.42857 655 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5971674 -3.5963341 -3.5925635 -3.5917442 -3.5865141 -3.5863344 -3.4736807 -3.4736371 -2.2205182 -2.2204953 -2.2200468 -2.2200375 -2.2200265 -2.2200190 -2.2198874 -2.2198795 -2.2188768 -2.2188624 -1.4125517 -1.4124326 -1.4110532 -1.4105986 -1.4092497 -1.4089327 -0.4384936 -0.4230098 -0.0062638 0.0048521 0.0975062 0.1161930 0.1356462 0.1499549 0.1830084 0.1932363 0.2203641 0.2289735 0.2498522 0.2610659 0.3224064 0.3388161 0.3786277 0.4004227 0.5670797 0.6361572 0.7082833 0.7525585 0.8105170 0.8609404 0.9323859 0.9639328 0.9920732 1.0273902 1.1732229 1.1768351 1.2339304 1.3168597 1.3253330 1.3485477 1.4028110 1.4801318 1.5262939 1.5363315 1.5763324 1.6078658 1.6383108 1.6531661 1.6765520 1.6941277 1.7743894 1.7837756 1.8112165 1.8280360 1.8744707 1.8842517 1.9564335 1.9589340 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) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2345.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1466.233 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 545.575 Mflops Seclr4(Backtransform (CPU)) : 0.020 473.514 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.26923 0.42308 0.50000 656 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5971667 -3.5963340 -3.5925634 -3.5917440 -3.5865137 -3.5863329 -3.4736807 -3.4736371 -2.2205121 -2.2204848 -2.2200408 -2.2200371 -2.2200196 -2.2199966 -2.2198895 -2.2198765 -2.2188632 -2.2188522 -1.4125513 -1.4124321 -1.4110539 -1.4105990 -1.4092486 -1.4089327 -0.4383931 -0.4230724 -0.0064237 0.0047967 0.0970542 0.1157871 0.1358670 0.1501143 0.1829673 0.1934502 0.2204730 0.2288895 0.2498625 0.2610194 0.3222227 0.3390983 0.3791282 0.4021079 0.5663794 0.6393330 0.7043230 0.7458767 0.8265180 0.8530265 0.9447695 0.9455383 0.9908332 1.0195183 1.1759352 1.1809284 1.2472034 1.3179579 1.3246551 1.3631119 1.3875837 1.4676607 1.5302748 1.5317321 1.5819148 1.6277991 1.6333054 1.6585307 1.6799319 1.7048891 1.7710019 1.7832082 1.8018030 1.8311951 1.8476596 1.8647409 1.9547087 1.9573732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2436.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1142.268 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 336.116 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.516 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.26923 0.46154 0.00000 657 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970143 -3.5965949 -3.5923102 -3.5918970 -3.5864697 -3.5863795 -3.4736692 -3.4736468 -2.2205077 -2.2204940 -2.2200836 -2.2200728 -2.2200438 -2.2200412 -2.2199079 -2.2199017 -2.2188953 -2.2188903 -1.4125709 -1.4125091 -1.4109163 -1.4106890 -1.4091817 -1.4090127 -0.4341254 -0.4248225 -0.0045531 -0.0001783 0.1227940 0.1248028 0.1298104 0.1413776 0.1851731 0.1858511 0.2204593 0.2261631 0.2519120 0.2595039 0.3236845 0.3259143 0.3682665 0.3722057 0.5923606 0.6023682 0.7067103 0.7225584 0.9152182 0.9239125 0.9367931 0.9718188 1.0005686 1.0172650 1.1633257 1.1645991 1.2696818 1.2790914 1.2999153 1.3200123 1.3590975 1.4119597 1.4508896 1.4841594 1.5157265 1.5240939 1.6883576 1.7205542 1.7441549 1.7717857 1.8059002 1.8277287 1.8548547 1.8671044 1.9513476 1.9584119 1.9984568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2406.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1443.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 462.749 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.260 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 1.4 K= 0.26923 0.46154 0.07143 658 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970138 -3.5965951 -3.5923097 -3.5918970 -3.5864695 -3.5863787 -3.4736692 -3.4736468 -2.2205096 -2.2204965 -2.2200780 -2.2200652 -2.2200411 -2.2200304 -2.2199077 -2.2198741 -2.2188955 -2.2188733 -1.4125705 -1.4125089 -1.4109171 -1.4106895 -1.4091809 -1.4090123 -0.4340689 -0.4248348 -0.0046841 -0.0002576 0.1199561 0.1248565 0.1313866 0.1420901 0.1850268 0.1860996 0.2204768 0.2261307 0.2519202 0.2594362 0.3235128 0.3263754 0.3692066 0.3731650 0.5905912 0.6022527 0.7097253 0.7275966 0.8793838 0.9159777 0.9552311 0.9716499 1.0134038 1.0340556 1.1406067 1.1643453 1.2596525 1.2686491 1.3130793 1.3496112 1.3598292 1.4105558 1.4514968 1.4910338 1.5095627 1.5338276 1.6844231 1.7197456 1.7263061 1.7626915 1.8036309 1.8130171 1.8666001 1.8799126 1.9521274 1.9668768 1.9931528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1996.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 798.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.620 182.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.951 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.26923 0.46154 0.14286 659 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970140 -3.5965947 -3.5923100 -3.5918973 -3.5864687 -3.5863783 -3.4736691 -3.4736468 -2.2205130 -2.2204969 -2.2200662 -2.2200532 -2.2200417 -2.2200386 -2.2198835 -2.2198765 -2.2188727 -2.2188717 -1.4125698 -1.4125083 -1.4109191 -1.4106912 -1.4091789 -1.4090113 -0.4339090 -0.4248711 -0.0050568 -0.0004828 0.1158485 0.1228802 0.1344746 0.1436923 0.1848049 0.1866050 0.2205345 0.2260273 0.2519356 0.2592515 0.3232609 0.3273912 0.3717140 0.3760091 0.5867571 0.6019070 0.7189350 0.7401077 0.8414709 0.8812261 0.9680830 0.9774316 1.0405074 1.0715359 1.1066598 1.1426157 1.2512728 1.2558523 1.3396025 1.3717030 1.3786138 1.4205491 1.4537183 1.5025336 1.5094305 1.5508771 1.6724898 1.6796391 1.7171289 1.7445433 1.7950358 1.8050730 1.8789831 1.8965130 1.9552211 1.9663431 1.9968051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1697.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 848.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 193.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 3.0 K= 0.26923 0.46154 0.21429 660 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970139 -3.5965942 -3.5923103 -3.5918974 -3.5864687 -3.5863788 -3.4736691 -3.4736468 -2.2205085 -2.2204918 -2.2200612 -2.2200508 -2.2200452 -2.2200287 -2.2198680 -2.2198565 -2.2188677 -2.2188618 -1.4125686 -1.4125077 -1.4109222 -1.4106936 -1.4091763 -1.4090102 -0.4336734 -0.4249275 -0.0056007 -0.0008153 0.1119942 0.1201834 0.1372834 0.1454231 0.1846307 0.1872046 0.2206352 0.2258546 0.2519523 0.2590129 0.3230908 0.3285768 0.3750593 0.3804763 0.5829606 0.6024128 0.7320783 0.7541733 0.8101165 0.8497543 0.9673259 0.9812767 1.0584825 1.0826529 1.1044551 1.1275825 1.2437193 1.2563112 1.3434902 1.3777148 1.4101402 1.4478983 1.4668776 1.5004759 1.5347750 1.5722353 1.6300671 1.6487173 1.6911597 1.7457490 1.7849709 1.8052889 1.8856198 1.8955792 1.9503293 1.9589649 1.9884782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 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) : 0.5 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1472.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 821.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 256.082 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.571 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 2.4 K= 0.26923 0.46154 0.28571 661 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970140 -3.5965933 -3.5923099 -3.5918978 -3.5864687 -3.5863777 -3.4736690 -3.4736469 -2.2205057 -2.2204928 -2.2200624 -2.2200471 -2.2200323 -2.2200242 -2.2198634 -2.2198558 -2.2188681 -2.2188547 -1.4125677 -1.4125066 -1.4109257 -1.4106962 -1.4091734 -1.4090090 -0.4334056 -0.4249963 -0.0062128 -0.0011934 0.1087908 0.1175960 0.1393940 0.1468818 0.1845181 0.1878200 0.2207895 0.2256466 0.2519659 0.2587697 0.3229743 0.3297146 0.3785099 0.3857873 0.5804665 0.6051074 0.7387436 0.7595629 0.7955052 0.8333215 0.9622916 0.9792179 1.0279886 1.0635018 1.1346873 1.1610812 1.2404075 1.2638756 1.3422852 1.3704125 1.4450789 1.4483641 1.4937241 1.5175072 1.5672520 1.5871390 1.5981238 1.6087530 1.6791639 1.7352416 1.7912005 1.8038412 1.8672862 1.8944841 1.9230282 1.9443272 1.9771672 1.9858013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1718.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1061.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 308.499 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.065 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.3, HORB = 0.0, DIAG = 2.0 K= 0.26923 0.46154 0.35714 662 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970141 -3.5965938 -3.5923102 -3.5918978 -3.5864690 -3.5863788 -3.4736690 -3.4736469 -2.2205062 -2.2204952 -2.2200602 -2.2200508 -2.2200345 -2.2200291 -2.2198858 -2.2198717 -2.2188795 -2.2188763 -1.4125668 -1.4125061 -1.4109291 -1.4106988 -1.4091713 -1.4090082 -0.4331577 -0.4250659 -0.0067721 -0.0015427 0.1064296 0.1155220 0.1407846 0.1479272 0.1844542 0.1883444 0.2209488 0.2254390 0.2519633 0.2585805 0.3228695 0.3306542 0.3814429 0.3907809 0.5797414 0.6100496 0.7273615 0.7509579 0.8050506 0.8410387 0.9487695 0.9704139 1.0066309 1.0342810 1.1742894 1.1886466 1.2431954 1.2808790 1.3410234 1.3648483 1.4328722 1.4639564 1.5016828 1.5281867 1.5727983 1.5878831 1.6084277 1.6286836 1.6714604 1.7169979 1.7973359 1.8063967 1.8451655 1.8657528 1.8933386 1.9146023 1.9503173 1.9738458 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) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1689.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1043.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 305.286 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.467 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.26923 0.46154 0.42857 663 MATRIX SIZE 708 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5970131 -3.5965939 -3.5923101 -3.5918981 -3.5864689 -3.5863779 -3.4736689 -3.4736470 -2.2205045 -2.2204914 -2.2200486 -2.2200410 -2.2200216 -2.2200154 -2.2198811 -2.2198760 -2.2188645 -2.2188616 -1.4125659 -1.4125055 -1.4109312 -1.4107004 -1.4091693 -1.4090072 -0.4329817 -0.4251174 -0.0071622 -0.0017884 0.1049978 0.1141968 0.1415534 0.1485442 0.1844315 0.1887083 0.2210821 0.2252916 0.2519615 0.2584590 0.3227935 0.3312713 0.3833996 0.3943253 0.5802628 0.6154129 0.7143303 0.7368985 0.8270604 0.8558869 0.9315652 0.9525306 0.9984192 1.0170511 1.1980541 1.2025679 1.2579327 1.3027659 1.3383310 1.3653727 1.4105983 1.4700912 1.4862092 1.5051225 1.5901616 1.6146441 1.6397752 1.6614547 1.6693329 1.6976596 1.7894666 1.8076363 1.8224876 1.8404798 1.8591403 1.8866590 1.9427980 1.9697926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1491.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1052.679 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 268.098 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.447 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.2 K= 0.26923 0.46154 0.50000 664 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970134 -3.5965940 -3.5923104 -3.5918986 -3.5864687 -3.5863773 -3.4736689 -3.4736470 -2.2205065 -2.2204926 -2.2200576 -2.2200440 -2.2200353 -2.2200130 -2.2198903 -2.2198828 -2.2188612 -2.2188564 -1.4125660 -1.4125055 -1.4109320 -1.4107011 -1.4091685 -1.4090071 -0.4329182 -0.4251367 -0.0073030 -0.0018775 0.1045187 0.1137413 0.1417958 0.1487460 0.1844234 0.1888356 0.2211351 0.2252350 0.2519590 0.2584201 0.3227621 0.3314851 0.3840804 0.3956030 0.5807029 0.6178589 0.7093709 0.7306344 0.8429342 0.8579335 0.9327043 0.9332159 0.9965559 1.0122830 1.2038855 1.2062678 1.2707791 1.3131846 1.3352656 1.3678493 1.4003452 1.4607711 1.4869604 1.4921711 1.6019705 1.6332038 1.6437194 1.6747644 1.6826354 1.6867804 1.7792086 1.8024222 1.8155917 1.8194196 1.8637015 1.8684014 1.9429235 1.9668585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1718.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1031.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 288.179 Mflops Seclr4(Backtransform (CPU)) : 0.050 187.569 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.26923 0.50000 0.00000 665 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5968224 -3.5968224 -3.5920862 -3.5920862 -3.5864243 -3.5864243 -3.4736577 -3.4736577 -2.2204997 -2.2204997 -2.2200754 -2.2200754 -2.2200322 -2.2200322 -2.2199042 -2.2199042 -2.2188904 -2.2188904 -1.4125549 -1.4125549 -1.4107992 -1.4107992 -1.4090960 -1.4090960 -0.4289122 -0.4289122 -0.0036131 -0.0036131 0.1257194 0.1257194 0.1354430 0.1354430 0.1851260 0.1851260 0.2229400 0.2229400 0.2556575 0.2556575 0.3230186 0.3230186 0.3702756 0.3702756 0.5968062 0.5968062 0.7123635 0.7123635 0.9267421 0.9267421 0.9486070 0.9486070 1.0063002 1.0063002 1.1712803 1.1712803 1.2762979 1.2762979 1.3164520 1.3164520 1.3833564 1.3833564 1.4675258 1.4675258 1.5041733 1.5041733 1.7257817 1.7257817 1.7608152 1.7608152 1.8288989 1.8288989 1.8398156 1.8398156 1.9550189 1.9550189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.7 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 827.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.110 118.084 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.8, HORB = 0.0, DIAG = 4.7 K= 0.26923 0.50000 0.07143 666 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968225 -3.5968225 -3.5920868 -3.5920868 -3.5864240 -3.5864240 -3.4736577 -3.4736577 -2.2205058 -2.2205058 -2.2200794 -2.2200794 -2.2200390 -2.2200390 -2.2198994 -2.2198994 -2.2188772 -2.2188772 -1.4125547 -1.4125547 -1.4108001 -1.4108001 -1.4090955 -1.4090955 -0.4288890 -0.4288890 -0.0037210 -0.0037210 0.1240751 0.1240751 0.1368406 0.1368406 0.1851605 0.1851605 0.2229206 0.2229206 0.2556220 0.2556220 0.3232006 0.3232006 0.3712193 0.3712193 0.5956868 0.5956868 0.7165782 0.7165782 0.8978769 0.8978769 0.9663776 0.9663776 1.0195311 1.0195311 1.1575728 1.1575728 1.2683485 1.2683485 1.3390055 1.3390055 1.3827696 1.3827696 1.4651789 1.4651789 1.5110710 1.5110710 1.7157999 1.7157999 1.7563908 1.7563908 1.8100496 1.8100496 1.8596993 1.8596993 1.9599302 1.9599302 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) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1689.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 959.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 366.816 Mflops Seclr4(Backtransform (CPU)) : 0.040 231.835 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.26923 0.50000 0.14286 667 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968219 -3.5968219 -3.5920866 -3.5920866 -3.5864233 -3.5864233 -3.4736576 -3.4736576 -2.2205025 -2.2205025 -2.2200591 -2.2200591 -2.2200327 -2.2200327 -2.2198750 -2.2198750 -2.2188686 -2.2188686 -1.4125539 -1.4125539 -1.4108018 -1.4108018 -1.4090938 -1.4090938 -0.4288238 -0.4288238 -0.0040254 -0.0040254 0.1207664 0.1207664 0.1394625 0.1394625 0.1852692 0.1852692 0.2228690 0.2228690 0.2555408 0.2555408 0.3236867 0.3236867 0.3738898 0.3738898 0.5932523 0.5932523 0.7278519 0.7278519 0.8606698 0.8606698 0.9744156 0.9744156 1.0543553 1.0543553 1.1267120 1.1267120 1.2609747 1.2609747 1.3764946 1.3764946 1.3845888 1.3845888 1.4627944 1.4627944 1.5279328 1.5279328 1.6845519 1.6845519 1.7437484 1.7437484 1.8046468 1.8046468 1.8724956 1.8724956 1.9658327 1.9658327 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1303.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1005.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 308.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 461.053 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 2.0 K= 0.26923 0.50000 0.21429 668 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968219 -3.5968219 -3.5920864 -3.5920864 -3.5864233 -3.5864233 -3.4736576 -3.4736576 -2.2205007 -2.2205007 -2.2200522 -2.2200522 -2.2200296 -2.2200296 -2.2198590 -2.2198590 -2.2188577 -2.2188577 -1.4125530 -1.4125530 -1.4108044 -1.4108044 -1.4090921 -1.4090921 -0.4287297 -0.4287297 -0.0044723 -0.0044723 0.1173071 0.1173071 0.1419270 0.1419270 0.1854302 0.1854302 0.2227969 0.2227969 0.2554345 0.2554345 0.3243193 0.3243193 0.3777755 0.3777755 0.5913414 0.5913414 0.7419814 0.7419814 0.8287987 0.8287987 0.9751658 0.9751658 1.0748560 1.0748560 1.1126920 1.1126920 1.2572310 1.2572310 1.3778252 1.3778252 1.4168848 1.4168848 1.4712732 1.4712732 1.5507659 1.5507659 1.6393279 1.6393279 1.7309998 1.7309998 1.8083456 1.8083456 1.8764900 1.8764900 1.9556361 1.9556361 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) : 0.1 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2345.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1675.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 625.593 Mflops Seclr4(Backtransform (CPU)) : 0.020 473.514 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.26923 0.50000 0.28571 669 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968220 -3.5968220 -3.5920864 -3.5920864 -3.5864229 -3.5864229 -3.4736576 -3.4736576 -2.2204999 -2.2204999 -2.2200492 -2.2200492 -2.2200214 -2.2200214 -2.2198652 -2.2198652 -2.2188584 -2.2188584 -1.4125520 -1.4125520 -1.4108075 -1.4108075 -1.4090901 -1.4090901 -0.4286251 -0.4286251 -0.0049777 -0.0049777 0.1142869 0.1142869 0.1438479 0.1438479 0.1856220 0.1856220 0.2227388 0.2227388 0.2553208 0.2553208 0.3249357 0.3249357 0.3821035 0.3821035 0.5913466 0.5913466 0.7485114 0.7485114 0.8129633 0.8129633 0.9714199 0.9714199 1.0453371 1.0453371 1.1508569 1.1508569 1.2568973 1.2568973 1.3751529 1.3751529 1.4293573 1.4293573 1.5010163 1.5010163 1.5774218 1.5774218 1.5954555 1.5954555 1.7185678 1.7185678 1.8115470 1.8115470 1.8748330 1.8748330 1.9328384 1.9328384 1.9713752 1.9713752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1118.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 318.143 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.9 K= 0.26923 0.50000 0.35714 670 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968213 -3.5968213 -3.5920871 -3.5920871 -3.5864237 -3.5864237 -3.4736576 -3.4736576 -2.2204976 -2.2204976 -2.2200488 -2.2200488 -2.2200328 -2.2200328 -2.2198703 -2.2198703 -2.2188759 -2.2188759 -1.4125513 -1.4125513 -1.4108104 -1.4108104 -1.4090887 -1.4090887 -0.4285311 -0.4285311 -0.0054398 -0.0054398 0.1119901 0.1119901 0.1451538 0.1451538 0.1858085 0.1858085 0.2226949 0.2226949 0.2552258 0.2552258 0.3254300 0.3254300 0.3859837 0.3859837 0.5935134 0.5935134 0.7378684 0.7378684 0.8227140 0.8227140 0.9598431 0.9598431 1.0196122 1.0196122 1.1875834 1.1875834 1.2634859 1.2634859 1.3709101 1.3709101 1.4313439 1.4313439 1.5099540 1.5099540 1.5813807 1.5813807 1.6114983 1.6114983 1.7047315 1.7047315 1.8113654 1.8113654 1.8627707 1.8627707 1.8974336 1.8974336 1.9500498 1.9500498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1193.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 290.985 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.263 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.26923 0.50000 0.42857 671 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5968215 -3.5968215 -3.5920874 -3.5920874 -3.5864235 -3.5864235 -3.4736576 -3.4736576 -2.2204977 -2.2204977 -2.2200427 -2.2200427 -2.2200314 -2.2200314 -2.2198869 -2.2198869 -2.2188613 -2.2188613 -1.4125508 -1.4125508 -1.4108124 -1.4108124 -1.4090873 -1.4090873 -0.4284658 -0.4284658 -0.0057643 -0.0057643 0.1105659 0.1105659 0.1458973 0.1458973 0.1859410 0.1859410 0.2226763 0.2226763 0.2551638 0.2551638 0.3257460 0.3257460 0.3886403 0.3886403 0.5965775 0.5965775 0.7240152 0.7240152 0.8431334 0.8431334 0.9398718 0.9398718 1.0074722 1.0074722 1.2081803 1.2081803 1.2812342 1.2812342 1.3635944 1.3635944 1.4339877 1.4339877 1.4816135 1.4816135 1.6069516 1.6069516 1.6470603 1.6470603 1.6900573 1.6900573 1.8071775 1.8071775 1.8306733 1.8306733 1.8755699 1.8755699 1.9496832 1.9496832 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) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1954.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1135.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 282.647 Mflops Seclr4(Backtransform (CPU)) : 0.020 473.514 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.5, HORB = 0.0, DIAG = 2.1 K= 0.26923 0.50000 0.50000 672 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5968215 -3.5968215 -3.5920873 -3.5920873 -3.5864226 -3.5864226 -3.4736576 -3.4736576 -2.2204970 -2.2204970 -2.2200406 -2.2200406 -2.2200117 -2.2200117 -2.2198837 -2.2198837 -2.2188417 -2.2188417 -1.4125506 -1.4125506 -1.4108131 -1.4108131 -1.4090864 -1.4090864 -0.4284423 -0.4284423 -0.0058806 -0.0058806 0.1100850 0.1100850 0.1461373 0.1461373 0.1859906 0.1859906 0.2226758 0.2226758 0.2551462 0.2551462 0.3258549 0.3258549 0.3895830 0.3895830 0.5980824 0.5980824 0.7183249 0.7183249 0.8549146 0.8549146 0.9276413 0.9276413 1.0045061 1.0045061 1.2133992 1.2133992 1.2942946 1.2942946 1.3576356 1.3576356 1.4376921 1.4376921 1.4650781 1.4650781 1.6212387 1.6212387 1.6650504 1.6650504 1.6838789 1.6838789 1.7972892 1.7972892 1.8162563 1.8162563 1.8706941 1.8706941 1.9518103 1.9518103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 728 2 Time for al,bl (hamilt) : 0.0 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2143.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1042.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 315.606 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.986 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.30769 0.30769 0.00000 673 MATRIX SIZE 728 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5974358 -3.5957445 -3.5931403 -3.5914732 -3.5866099 -3.5862445 -3.4737077 -3.4736169 -2.2205855 -2.2205204 -2.2200977 -2.2200934 -2.2200574 -2.2200563 -2.2199153 -2.2198612 -2.2189128 -2.2188980 -1.4124444 -1.4122105 -1.4113004 -1.4103965 -1.4094515 -1.4087984 -0.4548751 -0.4186824 0.0044277 0.0270373 0.0917793 0.1074905 0.1252363 0.1503614 0.1778801 0.2061138 0.2123679 0.2373606 0.2511204 0.2643772 0.3432568 0.3542903 0.3621140 0.3719769 0.5905648 0.6148372 0.7211016 0.7686504 0.8564251 0.8860801 0.9711154 0.9825483 1.0471623 1.0506527 1.0743091 1.1287602 1.1554778 1.1651974 1.3461871 1.3695053 1.4040037 1.4280166 1.4600974 1.4603773 1.4752055 1.6067574 1.6632498 1.6778458 1.6795151 1.7350422 1.7457780 1.8427567 1.8536041 1.8924094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 725 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 725 128 allocate hpanel 0.7 MB dimensions 725 128 allocate spanelus 0.7 MB dimensions 725 128 allocate slen 0.7 MB dimensions 725 128 allocate x2 0.7 MB dimensions 725 128 allocate legendre 9.2 MB dimensions 725 13 128 allocate al,bl (row) 0.2 MB dimensions 725 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 725 2 Time for al,bl (hamilt) : 0.0 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2117.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1587.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 529.275 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.633 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.30769 0.07143 674 MATRIX SIZE 725 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974357 -3.5957436 -3.5931403 -3.5914726 -3.5866089 -3.5862444 -3.4737076 -3.4736170 -2.2205851 -2.2205195 -2.2200954 -2.2200847 -2.2200538 -2.2200522 -2.2199140 -2.2198458 -2.2189103 -2.2188940 -1.4124437 -1.4122103 -1.4113016 -1.4103969 -1.4094500 -1.4087985 -0.4547343 -0.4188117 0.0042600 0.0272379 0.0898815 0.1090187 0.1249093 0.1504963 0.1778060 0.2064114 0.2124690 0.2375656 0.2511201 0.2643944 0.3418148 0.3550254 0.3607013 0.3750472 0.5891704 0.6182143 0.7190222 0.7747512 0.8285937 0.9160652 0.9713858 0.9770164 1.0338432 1.0502333 1.0736103 1.1035099 1.1720512 1.1976353 1.3088756 1.3969647 1.3988324 1.4309781 1.4663187 1.4692389 1.4786141 1.6036584 1.6394801 1.6810357 1.6852327 1.7352294 1.7604280 1.8357432 1.8505256 1.8914872 1.9769977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2519.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1181.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 273.865 Mflops Seclr4(Backtransform (CPU)) : 0.120 80.587 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 2.3 K= 0.30769 0.30769 0.14286 675 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974358 -3.5957431 -3.5931402 -3.5914723 -3.5866082 -3.5862445 -3.4737074 -3.4736171 -2.2205813 -2.2205170 -2.2200940 -2.2200654 -2.2200448 -2.2200386 -2.2199124 -2.2198519 -2.2189161 -2.2189028 -1.4124422 -1.4122099 -1.4113048 -1.4103983 -1.4094463 -1.4087992 -0.4543349 -0.4191800 0.0037855 0.0278068 0.0858183 0.1120435 0.1239875 0.1508581 0.1775823 0.2072687 0.2127497 0.2380746 0.2511208 0.2643990 0.3384488 0.3564521 0.3589919 0.3816031 0.5848872 0.6280934 0.7168218 0.7822587 0.8001168 0.9543861 0.9591700 0.9732859 1.0078346 1.0489560 1.0740683 1.0775640 1.2052432 1.2459140 1.2649608 1.3835172 1.4121405 1.4440746 1.4691934 1.4976965 1.4989351 1.5869596 1.6059188 1.6899771 1.6970081 1.7356642 1.7738383 1.8214309 1.8399878 1.8880376 1.9339307 1.9753024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1023.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 290.810 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.30769 0.30769 0.21429 676 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974352 -3.5957428 -3.5931389 -3.5914722 -3.5866092 -3.5862425 -3.4737072 -3.4736173 -2.2205830 -2.2205100 -2.2200787 -2.2200412 -2.2200328 -2.2200077 -2.2198887 -2.2198643 -2.2189069 -2.2188861 -1.4124401 -1.4122090 -1.4113098 -1.4104000 -1.4094409 -1.4088003 -0.4537416 -0.4197285 0.0030953 0.0286470 0.0814432 0.1149177 0.1226415 0.1513421 0.1772666 0.2085827 0.2131631 0.2386417 0.2511199 0.2643997 0.3344423 0.3577712 0.3585758 0.3896392 0.5778071 0.6437686 0.7189777 0.7567517 0.8102394 0.9297140 0.9604355 0.9869727 0.9987324 1.0471102 1.0636936 1.0795157 1.2057929 1.2622738 1.2942636 1.3710998 1.4140465 1.4552908 1.4706067 1.5256545 1.5274850 1.5507603 1.6074206 1.7016263 1.7027458 1.7358187 1.7659027 1.8125851 1.8181943 1.8828026 1.8965028 1.9557087 1.9565149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1523.024 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.630 134.261 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.516 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 4.0 K= 0.30769 0.30769 0.28571 677 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974356 -3.5957429 -3.5931383 -3.5914722 -3.5866085 -3.5862435 -3.4737069 -3.4736175 -2.2205773 -2.2205095 -2.2200772 -2.2200309 -2.2200082 -2.2200005 -2.2198883 -2.2198820 -2.2188941 -2.2188679 -1.4124379 -1.4122085 -1.4113153 -1.4104019 -1.4094349 -1.4088011 -0.4530585 -0.4203627 0.0023181 0.0296063 0.0775937 0.1171143 0.1211197 0.1518118 0.1769145 0.2101445 0.2136050 0.2390493 0.2511204 0.2644045 0.3305914 0.3587494 0.3594096 0.3982730 0.5687666 0.6641236 0.7244892 0.7327096 0.8216429 0.8942045 0.9482450 0.9834943 1.0196424 1.0457630 1.0574447 1.0956251 1.1716599 1.3017156 1.3329066 1.3659161 1.4155096 1.4614203 1.4774340 1.4821720 1.5572436 1.5768767 1.6314047 1.6789551 1.7151549 1.7339310 1.7652662 1.7853410 1.8014613 1.8668296 1.8801033 1.9190904 1.9467010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2436.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1142.268 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 327.093 Mflops Seclr4(Backtransform (CPU)) : 0.040 246.027 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.30769 0.30769 0.35714 678 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974359 -3.5957427 -3.5931383 -3.5914722 -3.5866093 -3.5862429 -3.4737067 -3.4736177 -2.2205755 -2.2205158 -2.2200731 -2.2200356 -2.2200091 -2.2200067 -2.2198897 -2.2198729 -2.2189061 -2.2188758 -1.4124360 -1.4122081 -1.4113204 -1.4104037 -1.4094295 -1.4088026 -0.4524178 -0.4209592 0.0016124 0.0304979 0.0746632 0.1185756 0.1197242 0.1521720 0.1766074 0.2116475 0.2140151 0.2391964 0.2511219 0.2644070 0.3274561 0.3594056 0.3608800 0.4064798 0.5594568 0.6873900 0.7090061 0.7408819 0.8211455 0.8584397 0.9462551 0.9838477 1.0259813 1.0455887 1.0541068 1.1036505 1.1619953 1.3373195 1.3416567 1.3811915 1.4177958 1.4365955 1.4659639 1.4960547 1.5903217 1.5946431 1.6413269 1.6680225 1.7102229 1.7300873 1.7575508 1.7684245 1.7987807 1.8413045 1.8809556 1.8993829 1.9397379 1.9878425 1.9901604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1019.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 307.809 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.954 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 2.0 K= 0.30769 0.30769 0.42857 679 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974361 -3.5957430 -3.5931384 -3.5914721 -3.5866087 -3.5862431 -3.4737066 -3.4736179 -2.2205761 -2.2205169 -2.2200747 -2.2200365 -2.2200140 -2.2200099 -2.2198943 -2.2198791 -2.2189172 -2.2188775 -1.4124347 -1.4122080 -1.4113241 -1.4104051 -1.4094260 -1.4088035 -0.4519594 -0.4213876 0.0011200 0.0311304 0.0728470 0.1187424 0.1193939 0.1523877 0.1763983 0.2127434 0.2142962 0.2391784 0.2511195 0.2644144 0.3254200 0.3597764 0.3621971 0.4126921 0.5522111 0.6966187 0.7097134 0.7561292 0.8094192 0.8281605 0.9567465 0.9834134 1.0252595 1.0462507 1.0519150 1.0861320 1.1877800 1.3390214 1.3467131 1.3947933 1.4159569 1.4210242 1.4713822 1.5256233 1.5879221 1.6206719 1.6275193 1.6780835 1.6837638 1.7228750 1.7477719 1.7809793 1.8102260 1.8280597 1.8828103 1.8943975 1.9160716 1.9545978 1.9592825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1503.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 546.885 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.934 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.30769 0.30769 0.50000 680 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5974359 -3.5957430 -3.5931377 -3.5914727 -3.5866088 -3.5862413 -3.4737065 -3.4736179 -2.2205808 -2.2204950 -2.2200880 -2.2200487 -2.2200158 -2.2199804 -2.2198907 -2.2198708 -2.2188993 -2.2188730 -1.4124346 -1.4122077 -1.4113254 -1.4104054 -1.4094242 -1.4088035 -0.4517924 -0.4215433 0.0009441 0.0313602 0.0722338 0.1183922 0.1196545 0.1524599 0.1763250 0.2131486 0.2144062 0.2391436 0.2511199 0.2644145 0.3247225 0.3599053 0.3627178 0.4150646 0.5494273 0.6923852 0.7206752 0.7656538 0.8002398 0.8144914 0.9653660 0.9814865 1.0238019 1.0467858 1.0509505 1.0767889 1.2036291 1.3377452 1.3382648 1.3986609 1.4162364 1.4230764 1.4769102 1.5439219 1.5722792 1.6339664 1.6345192 1.6607122 1.6808450 1.7129504 1.7464052 1.7946135 1.8239564 1.8259466 1.8774033 1.8949039 1.8956474 1.9399030 1.9535802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) 70 Time for los (hamilt) : 0.1 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1650.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 568.544 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.758 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.30769 0.34615 0.00000 681 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974493 -3.5960652 -3.5928302 -3.5914655 -3.5865746 -3.5862763 -3.4736970 -3.4736228 -2.2205709 -2.2205158 -2.2201050 -2.2200836 -2.2200589 -2.2200499 -2.2199135 -2.2198413 -2.2189064 -2.2188918 -1.4125111 -1.4123247 -1.4112107 -1.4104347 -1.4094181 -1.4088510 -0.4480175 -0.4178693 -0.0004751 0.0174871 0.1021746 0.1141833 0.1272209 0.1504112 0.1807492 0.1992091 0.2099052 0.2332069 0.2498385 0.2648801 0.3334022 0.3481004 0.3570509 0.3702484 0.5824882 0.6083463 0.7042762 0.7499542 0.8713019 0.8964541 0.9841248 1.0129785 1.0418625 1.0744715 1.0838494 1.1094927 1.1714690 1.1822902 1.3280863 1.3502915 1.4166846 1.4287507 1.4767788 1.4799758 1.5146241 1.6351832 1.6446697 1.6831500 1.6857657 1.7190252 1.7608091 1.8145845 1.8428230 1.8817607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 723 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2519.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1574.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 519.496 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.990 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.34615 0.07143 682 MATRIX SIZE 723 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974490 -3.5960651 -3.5928301 -3.5914659 -3.5865745 -3.5862763 -3.4736970 -3.4736228 -2.2205686 -2.2205065 -2.2201040 -2.2200882 -2.2200592 -2.2200402 -2.2199126 -2.2198429 -2.2189053 -2.2188893 -1.4125107 -1.4123245 -1.4112119 -1.4104351 -1.4094170 -1.4088511 -0.4478950 -0.4179717 -0.0006038 0.0176604 0.0997827 0.1161151 0.1268567 0.1505345 0.1806365 0.1995060 0.2100385 0.2333399 0.2498389 0.2648721 0.3322795 0.3480480 0.3574811 0.3720699 0.5812862 0.6115363 0.7031851 0.7557830 0.8401442 0.9293784 0.9798072 1.0005520 1.0407341 1.0618202 1.0895574 1.1087631 1.1712116 1.2118556 1.2883620 1.3895845 1.4125388 1.4297613 1.4779187 1.4823588 1.5213223 1.6285294 1.6466491 1.6644264 1.6901674 1.7254592 1.7604588 1.8184939 1.8386923 1.8793981 1.9898346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2498.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1629.589 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 526.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.853 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.30769 0.34615 0.14286 683 MATRIX SIZE 721 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974490 -3.5960636 -3.5928297 -3.5914660 -3.5865736 -3.5862762 -3.4736968 -3.4736229 -2.2205654 -2.2205041 -2.2200886 -2.2200713 -2.2200547 -2.2200367 -2.2199058 -2.2198568 -2.2189039 -2.2188928 -1.4125093 -1.4123236 -1.4112150 -1.4104365 -1.4094140 -1.4088514 -0.4475472 -0.4182636 -0.0009673 0.0181495 0.0951135 0.1194642 0.1258619 0.1508725 0.1803381 0.2003542 0.2104199 0.2336642 0.2498404 0.2648510 0.3294546 0.3481024 0.3585592 0.3769737 0.5778636 0.6206798 0.7031852 0.7678202 0.8045053 0.9561734 0.9675181 0.9906400 1.0222327 1.0628396 1.0847966 1.1063280 1.1983471 1.2434532 1.2580386 1.3984718 1.4228204 1.4453701 1.4794037 1.4938411 1.5387324 1.6049634 1.6275127 1.6693081 1.6928276 1.7339996 1.7509222 1.8228724 1.8286891 1.8754565 1.9533037 1.9854593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.2 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2467.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1609.331 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 503.600 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.2, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.34615 0.21429 684 MATRIX SIZE 718 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974491 -3.5960638 -3.5928284 -3.5914667 -3.5865746 -3.5862743 -3.4736966 -3.4736231 -2.2205680 -2.2205073 -2.2200846 -2.2200581 -2.2200516 -2.2200269 -2.2198963 -2.2198664 -2.2189008 -2.2188867 -1.4125076 -1.4123227 -1.4112195 -1.4104385 -1.4094093 -1.4088520 -0.4470306 -0.4186996 -0.0014992 0.0188674 0.0903185 0.1220862 0.1246739 0.1513356 0.1799245 0.2015886 0.2110030 0.2339830 0.2498424 0.2648233 0.3259262 0.3486036 0.3598640 0.3838873 0.5726420 0.6349281 0.7080149 0.7593060 0.7959521 0.9220962 0.9602699 1.0084433 1.0150682 1.0710675 1.0814505 1.1008884 1.1970360 1.2487699 1.3040472 1.3881086 1.4237402 1.4680643 1.4832899 1.5241152 1.5565829 1.5643734 1.6265277 1.6773804 1.6973859 1.7252585 1.7430100 1.8157463 1.8192013 1.8733657 1.9174520 1.9504689 1.9695246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2416.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1510.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 503.427 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.596 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.34615 0.28571 685 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974490 -3.5960631 -3.5928282 -3.5914669 -3.5865738 -3.5862749 -3.4736964 -3.4736233 -2.2205632 -2.2205012 -2.2200803 -2.2200464 -2.2200212 -2.2200078 -2.2198779 -2.2198508 -2.2188919 -2.2188542 -1.4125054 -1.4123216 -1.4112249 -1.4104405 -1.4094042 -1.4088523 -0.4464366 -0.4192047 -0.0020985 0.0196795 0.0861821 0.1220294 0.1251399 0.1518079 0.1794978 0.2029738 0.2116864 0.2341619 0.2498437 0.2647912 0.3224776 0.3495736 0.3610829 0.3917531 0.5664477 0.6531626 0.7173795 0.7340467 0.8069903 0.8878908 0.9379226 1.0052052 1.0295620 1.0816045 1.0890496 1.0937170 1.1736332 1.2931877 1.3433693 1.3806481 1.4279445 1.4693652 1.4884474 1.5072348 1.5735290 1.5927702 1.6354817 1.6660889 1.6956794 1.7126348 1.7473348 1.8009844 1.8048066 1.8715056 1.8904208 1.9100380 1.9481942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1455.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 500.336 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.119 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.34615 0.35714 686 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974494 -3.5960632 -3.5928282 -3.5914662 -3.5865749 -3.5862750 -3.4736962 -3.4736235 -2.2205532 -2.2205018 -2.2200625 -2.2200418 -2.2200193 -2.2200162 -2.2198901 -2.2198672 -2.2189036 -2.2188712 -1.4125031 -1.4123209 -1.4112298 -1.4104424 -1.4094000 -1.4088536 -0.4458804 -0.4196814 -0.0026474 0.0204252 0.0830641 0.1206693 0.1262687 0.1521856 0.1791390 0.2042171 0.2123684 0.2341411 0.2498434 0.2647683 0.3196591 0.3506980 0.3620698 0.3992940 0.5604979 0.6733732 0.7083669 0.7374595 0.8065412 0.8570240 0.9293038 1.0015185 1.0263324 1.0763920 1.0856652 1.1081263 1.1784813 1.3362539 1.3589409 1.3828794 1.4409136 1.4437355 1.4810612 1.5064892 1.6018598 1.6206787 1.6411620 1.6556605 1.6935243 1.7096627 1.7488027 1.7838573 1.7909374 1.8540469 1.8738925 1.8954558 1.9305157 1.9746241 1.9931983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1726.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1510.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 352.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 489.305 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.30769 0.34615 0.42857 687 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974495 -3.5960633 -3.5928282 -3.5914659 -3.5865741 -3.5862751 -3.4736961 -3.4736236 -2.2205510 -2.2205008 -2.2200635 -2.2200463 -2.2200158 -2.2200114 -2.2198921 -2.2198791 -2.2189047 -2.2188679 -1.4125017 -1.4123205 -1.4112332 -1.4104438 -1.4093969 -1.4088539 -0.4454826 -0.4200238 -0.0030315 0.0209499 0.0811438 0.1196322 0.1269249 0.1524194 0.1789027 0.2050732 0.2128872 0.2340349 0.2498418 0.2647572 0.3178306 0.3515689 0.3627265 0.4049176 0.5561355 0.6874114 0.6999954 0.7562791 0.7924656 0.8305741 0.9413350 0.9882349 1.0203141 1.0670673 1.0873725 1.1098018 1.2066874 1.3558550 1.3612509 1.3885845 1.4198693 1.4514130 1.4815071 1.5275787 1.5807205 1.6298298 1.6584062 1.6766103 1.6941745 1.7013817 1.7438521 1.7822833 1.7849776 1.8283525 1.8683269 1.8927808 1.9034414 1.9502748 1.9693224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1388.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 546.885 Mflops Seclr4(Backtransform (CPU)) : 0.040 243.967 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.30769 0.34615 0.50000 688 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974495 -3.5960632 -3.5928286 -3.5914658 -3.5865741 -3.5862743 -3.4736961 -3.4736236 -2.2205366 -2.2204897 -2.2200643 -2.2200448 -2.2200203 -2.2200149 -2.2198922 -2.2198913 -2.2188829 -2.2188706 -1.4125011 -1.4123204 -1.4112344 -1.4104443 -1.4093956 -1.4088541 -0.4453378 -0.4201486 -0.0031697 0.0211381 0.0804973 0.1192543 0.1271304 0.1524973 0.1788218 0.2053794 0.2130889 0.2339747 0.2498403 0.2647508 0.3171932 0.3518929 0.3629638 0.4070248 0.5545181 0.6860172 0.7058324 0.7703766 0.7805382 0.8170899 0.9640154 0.9652243 1.0187996 1.0639094 1.0882348 1.1091576 1.2232596 1.3524970 1.3582341 1.3904482 1.4258020 1.4504193 1.4835834 1.5433584 1.5623287 1.6410580 1.6491972 1.6833198 1.6996028 1.7063530 1.7349176 1.7814580 1.7956257 1.8210557 1.8615908 1.8688155 1.9110804 1.9369752 1.9673545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 721 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1784.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1561.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 485.185 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.355 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.30769 0.38462 0.00000 689 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974176 -3.5963619 -3.5925429 -3.5915029 -3.5865381 -3.5863106 -3.4736862 -3.4736296 -2.2205497 -2.2204969 -2.2201146 -2.2200889 -2.2200534 -2.2200516 -2.2199110 -2.2198450 -2.2189044 -2.2188850 -1.4125697 -1.4124286 -1.4111052 -1.4104917 -1.4093673 -1.4089140 -0.4412977 -0.4179209 -0.0046225 0.0085213 0.1128880 0.1205888 0.1287729 0.1505227 0.1832470 0.1919459 0.2097776 0.2288145 0.2494103 0.2649826 0.3248634 0.3358955 0.3584132 0.3690157 0.5778710 0.6028892 0.6916178 0.7319307 0.8897230 0.9079709 0.9874739 1.0212289 1.0293389 1.0865162 1.1001423 1.1122646 1.2016423 1.2096883 1.3041496 1.3346564 1.4137445 1.4190761 1.4932570 1.5141027 1.5552181 1.6133638 1.6433918 1.6673673 1.6796740 1.7496336 1.7925835 1.7970918 1.8370701 1.8781826 1.9913469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1435.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 523.857 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.360 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.38462 0.07143 690 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974174 -3.5963618 -3.5925422 -3.5915024 -3.5865381 -3.5863103 -3.4736862 -3.4736296 -2.2205444 -2.2204970 -2.2201011 -2.2200761 -2.2200606 -2.2200466 -2.2199110 -2.2198433 -2.2189031 -2.2188928 -1.4125690 -1.4124281 -1.4111062 -1.4104922 -1.4093665 -1.4089139 -0.4411964 -0.4179940 -0.0047166 0.0086475 0.1098649 0.1230299 0.1284264 0.1506483 0.1830883 0.1922753 0.2099108 0.2288848 0.2494183 0.2649545 0.3239917 0.3360919 0.3590342 0.3703343 0.5767667 0.6054969 0.6917728 0.7374817 0.8548332 0.9435616 0.9732592 1.0045370 1.0489239 1.0773413 1.0938306 1.1235020 1.1937451 1.2361061 1.2702531 1.3719868 1.4114829 1.4183771 1.4967248 1.5126883 1.5593445 1.6160024 1.6387352 1.6675285 1.6753807 1.7361857 1.7846892 1.8079049 1.8404864 1.8737835 1.9822631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1189.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.810 128.995 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 4.2 K= 0.30769 0.38462 0.14286 691 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974179 -3.5963612 -3.5925418 -3.5915020 -3.5865376 -3.5863101 -3.4736861 -3.4736297 -2.2205282 -2.2204968 -2.2200937 -2.2200669 -2.2200570 -2.2200444 -2.2199047 -2.2198655 -2.2188889 -2.2188787 -1.4125676 -1.4124274 -1.4111090 -1.4104936 -1.4093640 -1.4089140 -0.4409085 -0.4182029 -0.0049846 0.0090019 0.1047692 0.1255585 0.1283964 0.1509865 0.1826853 0.1931687 0.2102962 0.2290359 0.2494410 0.2648776 0.3217760 0.3366322 0.3605318 0.3741487 0.5740142 0.6127258 0.6947521 0.7503949 0.8161117 0.9369009 0.9798254 1.0021210 1.0474297 1.0596324 1.1092222 1.1265905 1.2038920 1.2327449 1.2775684 1.3976574 1.4166029 1.4303896 1.5023485 1.5130723 1.5691129 1.6159155 1.6269003 1.6550413 1.6837533 1.7159880 1.7635813 1.8200376 1.8428827 1.8694749 1.9592274 1.9938706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1726.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1575.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 478.504 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.38462 0.21429 692 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974177 -3.5963601 -3.5925414 -3.5915020 -3.5865381 -3.5863089 -3.4736859 -3.4736298 -2.2205224 -2.2204956 -2.2200678 -2.2200534 -2.2200471 -2.2200404 -2.2198813 -2.2198650 -2.2188905 -2.2188643 -1.4125656 -1.4124260 -1.4111132 -1.4104957 -1.4093601 -1.4089140 -0.4404820 -0.4185154 -0.0053762 0.0095182 0.0998048 0.1245289 0.1306495 0.1514543 0.1821872 0.1943995 0.2108838 0.2291448 0.2494626 0.2647713 0.3189859 0.3374629 0.3622901 0.3799116 0.5705344 0.6238021 0.7031960 0.7583501 0.7896816 0.9008635 0.9678748 1.0221065 1.0314677 1.0717972 1.1148901 1.1220625 1.2067969 1.2361776 1.3211823 1.3906070 1.4173013 1.4779697 1.4990204 1.5263286 1.5728384 1.5881349 1.6376883 1.6504795 1.6882782 1.7042026 1.7352870 1.8168782 1.8449573 1.8720827 1.9286242 1.9531570 1.9869484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1443.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 491.080 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.597 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.38462 0.28571 693 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974177 -3.5963598 -3.5925412 -3.5915031 -3.5865375 -3.5863095 -3.4736858 -3.4736299 -2.2205236 -2.2204967 -2.2200645 -2.2200502 -2.2200456 -2.2200228 -2.2198816 -2.2198584 -2.2188785 -2.2188673 -1.4125637 -1.4124248 -1.4111181 -1.4104981 -1.4093562 -1.4089142 -0.4399927 -0.4188791 -0.0058204 0.0100962 0.0955918 0.1226610 0.1326077 0.1519377 0.1817113 0.1957048 0.2115688 0.2291353 0.2494776 0.2646534 0.3162531 0.3384730 0.3639029 0.3866317 0.5672397 0.6381369 0.7153809 0.7413415 0.7923904 0.8707723 0.9397087 1.0176174 1.0311135 1.0848276 1.1154677 1.1289849 1.1961750 1.2793383 1.3540122 1.3830879 1.4294122 1.4834559 1.5065057 1.5416910 1.5597035 1.5998024 1.6382045 1.6536336 1.6719224 1.7092883 1.7230840 1.8015925 1.8382641 1.8752446 1.9008460 1.9170013 1.9617346 1.9974611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1711.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1562.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 479.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.564 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.38462 0.35714 694 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974175 -3.5963596 -3.5925412 -3.5915029 -3.5865380 -3.5863092 -3.4736856 -3.4736301 -2.2205167 -2.2204918 -2.2200591 -2.2200446 -2.2200262 -2.2200210 -2.2198835 -2.2198621 -2.2188814 -2.2188652 -1.4125616 -1.4124237 -1.4111226 -1.4105001 -1.4093526 -1.4089145 -0.4395351 -0.4192237 -0.0062273 0.0106216 0.0924391 0.1209320 0.1338116 0.1523366 0.1813413 0.1968446 0.2122349 0.2290027 0.2494880 0.2645625 0.3140135 0.3394526 0.3651684 0.3930155 0.5649250 0.6543853 0.7103018 0.7429514 0.7905674 0.8529283 0.9183615 1.0013307 1.0277008 1.0735590 1.1338539 1.1430307 1.2024662 1.3254239 1.3646359 1.3790791 1.4484648 1.4589409 1.5106220 1.5309862 1.5940838 1.6179509 1.6220665 1.6474326 1.6851368 1.7006101 1.7402367 1.7820361 1.8126809 1.8677372 1.8792139 1.9062870 1.9231107 1.9681057 1.9858162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2426.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1011.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 295.930 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.679 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.30769 0.38462 0.42857 695 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974180 -3.5963600 -3.5925413 -3.5915030 -3.5865379 -3.5863098 -3.4736855 -3.4736302 -2.2205181 -2.2204965 -2.2200649 -2.2200491 -2.2200331 -2.2200291 -2.2198938 -2.2198791 -2.2188950 -2.2188719 -1.4125603 -1.4124230 -1.4111258 -1.4105017 -1.4093504 -1.4089149 -0.4392083 -0.4194722 -0.0065142 0.0109869 0.0905039 0.1197335 0.1344247 0.1525885 0.1811082 0.1976171 0.2127255 0.2288423 0.2494876 0.2645030 0.3125559 0.3401617 0.3659658 0.3976430 0.5638367 0.6684609 0.6978536 0.7593378 0.7798575 0.8367767 0.9213493 0.9737989 1.0270520 1.0666036 1.1374499 1.1541866 1.2278340 1.3625684 1.3639205 1.3780475 1.4159755 1.4783448 1.5106062 1.5357399 1.5713857 1.6329831 1.6467303 1.6564181 1.6751961 1.7197674 1.7529967 1.7658639 1.7912141 1.8499719 1.8650813 1.8727474 1.9107476 1.9444406 1.9816077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1174.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 332.415 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.119 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.30769 0.38462 0.50000 696 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974183 -3.5963602 -3.5925416 -3.5915026 -3.5865376 -3.5863089 -3.4736855 -3.4736302 -2.2205185 -2.2205065 -2.2200603 -2.2200490 -2.2200346 -2.2200202 -2.2198963 -2.2198937 -2.2188779 -2.2188742 -1.4125598 -1.4124230 -1.4111270 -1.4105025 -1.4093494 -1.4089149 -0.4390896 -0.4195632 -0.0066172 0.0111177 0.0898532 0.1193068 0.1346097 0.1526719 0.1810324 0.1978916 0.2129112 0.2287735 0.2494858 0.2644891 0.3120507 0.3404199 0.3662384 0.3993410 0.5635829 0.6732672 0.6952453 0.7601275 0.7838289 0.8240835 0.9429339 0.9456430 1.0271095 1.0645498 1.1387551 1.1558374 1.2443071 1.3625455 1.3678111 1.3781334 1.4143198 1.4747794 1.5108039 1.5515522 1.5532490 1.6446155 1.6454564 1.6627100 1.6729630 1.7336865 1.7562499 1.7606479 1.7877130 1.8433528 1.8447669 1.8574390 1.9134129 1.9348223 1.9871967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1107.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.790 128.593 Mflops Seclr4(Backtransform (CPU)) : 0.020 472.883 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 4.2 K= 0.30769 0.42308 0.00000 697 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973422 -3.5966294 -3.5922817 -3.5915808 -3.5865004 -3.5863461 -3.4736755 -3.4736372 -2.2205041 -2.2204965 -2.2200902 -2.2200789 -2.2200579 -2.2200452 -2.2199069 -2.2198409 -2.2189017 -2.2188623 -1.4126103 -1.4125148 -1.4109912 -1.4105672 -1.4093016 -1.4089855 -0.4350084 -0.4190301 -0.0074991 0.0010154 0.1232783 0.1255511 0.1300511 0.1501414 0.1846124 0.1862172 0.2108979 0.2243574 0.2506182 0.2641947 0.3183052 0.3248640 0.3603066 0.3676625 0.5769339 0.5971956 0.6849355 0.7154722 0.9107694 0.9207461 0.9811145 1.0099104 1.0243255 1.0688446 1.1313587 1.1352178 1.2280605 1.2465220 1.2817446 1.3279251 1.4076902 1.4179508 1.5048484 1.5096547 1.5599251 1.5947053 1.6337653 1.6784793 1.7160837 1.7635079 1.7931327 1.8327813 1.8349376 1.8767481 1.9546255 1.9718575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2436.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1305.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 252.522 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.255 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 2.3 K= 0.30769 0.42308 0.07143 698 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973420 -3.5966293 -3.5922815 -3.5915808 -3.5865004 -3.5863462 -3.4736755 -3.4736373 -2.2205056 -2.2204940 -2.2200923 -2.2200708 -2.2200530 -2.2200404 -2.2199067 -2.2198590 -2.2189032 -2.2188740 -1.4126098 -1.4125146 -1.4109921 -1.4105679 -1.4093012 -1.4089856 -0.4349314 -0.4190725 -0.0075625 0.0010953 0.1189991 0.1280125 0.1307953 0.1503440 0.1842935 0.1866804 0.2110033 0.2243756 0.2506318 0.2641407 0.3176731 0.3251560 0.3610095 0.3687537 0.5759851 0.5988423 0.6865409 0.7206739 0.8718797 0.9500503 0.9647507 1.0102508 1.0420270 1.0763386 1.1031581 1.1473314 1.2245962 1.2555495 1.2717998 1.3562300 1.4068866 1.4159826 1.5028263 1.5152797 1.5580399 1.6010174 1.6321416 1.6764038 1.7137122 1.7432051 1.7949806 1.8162803 1.8554573 1.8722180 1.9541051 1.9775520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1462.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 487.368 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.273 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.42308 0.14286 699 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973425 -3.5966291 -3.5922820 -3.5915804 -3.5864996 -3.5863464 -3.4736754 -3.4736373 -2.2205053 -2.2204935 -2.2200977 -2.2200733 -2.2200512 -2.2200454 -2.2199004 -2.2198677 -2.2188893 -2.2188693 -1.4126084 -1.4125138 -1.4109949 -1.4105695 -1.4092992 -1.4089853 -0.4347127 -0.4191935 -0.0077418 0.0013175 0.1136703 0.1269099 0.1342837 0.1508532 0.1837538 0.1876259 0.2113100 0.2244047 0.2506647 0.2640068 0.3161087 0.3258420 0.3627921 0.3719252 0.5739639 0.6034341 0.6928275 0.7335281 0.8313990 0.9139832 0.9922764 1.0138392 1.0554002 1.0675568 1.1081115 1.1375425 1.2260317 1.2432046 1.3033225 1.3951395 1.4046021 1.4206281 1.5007234 1.5246729 1.5569862 1.6156999 1.6277088 1.6608299 1.7037883 1.7234567 1.7708874 1.8133802 1.8652606 1.8767947 1.9484870 1.9811251 1.9902657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2005.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1640.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 579.830 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.260 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.30769 0.42308 0.21429 700 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973424 -3.5966285 -3.5922816 -3.5915806 -3.5865003 -3.5863452 -3.4736753 -3.4736374 -2.2205020 -2.2204907 -2.2200745 -2.2200639 -2.2200494 -2.2200415 -2.2198722 -2.2198675 -2.2188854 -2.2188594 -1.4126065 -1.4125124 -1.4109986 -1.4105718 -1.4092961 -1.4089849 -0.4343895 -0.4193757 -0.0080050 0.0016400 0.1087144 0.1246796 0.1373419 0.1514762 0.1832675 0.1887158 0.2117861 0.2243844 0.2507086 0.2638201 0.3141759 0.3266919 0.3650132 0.3767215 0.5722079 0.6109339 0.7046677 0.7475707 0.7977186 0.8769817 0.9797996 1.0245305 1.0468344 1.0750858 1.1164099 1.1431705 1.2304822 1.2451215 1.3418071 1.3937665 1.4105021 1.4643856 1.4963529 1.5309002 1.5637187 1.6097200 1.6365678 1.6396807 1.6737090 1.7301554 1.7456389 1.8034874 1.8694670 1.8878888 1.9283774 1.9543804 1.9822826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1022.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 248.549 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.263 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 2.4 K= 0.30769 0.42308 0.28571 701 MATRIX SIZE 710 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973423 -3.5966277 -3.5922814 -3.5915806 -3.5864995 -3.5863458 -3.4736752 -3.4736375 -2.2205058 -2.2204901 -2.2200640 -2.2200527 -2.2200432 -2.2200273 -2.2198814 -2.2198567 -2.2188703 -2.2188664 -1.4126044 -1.4125108 -1.4110030 -1.4105746 -1.4092932 -1.4089845 -0.4340197 -0.4195893 -0.0083042 0.0019977 0.1045389 0.1222959 0.1394442 0.1520613 0.1828808 0.1897849 0.2123456 0.2242954 0.2507413 0.2636321 0.3122859 0.3275641 0.3671284 0.3822473 0.5717325 0.6215754 0.7184748 0.7477160 0.7835800 0.8485340 0.9503265 1.0121756 1.0393590 1.0775242 1.1351406 1.1661175 1.2290454 1.2727217 1.3648540 1.3853074 1.4334717 1.4825390 1.5085094 1.5396559 1.5716183 1.5877095 1.6269008 1.6399091 1.6603009 1.7189436 1.7530714 1.7921234 1.8641553 1.8836320 1.9002887 1.9302982 1.9682064 1.9932339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.6 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1980.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1188.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 368.373 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.554 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.30769 0.42308 0.35714 702 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973423 -3.5966274 -3.5922816 -3.5915802 -3.5864995 -3.5863460 -3.4736750 -3.4736376 -2.2204985 -2.2204764 -2.2200578 -2.2200409 -2.2200358 -2.2200315 -2.2198826 -2.2198717 -2.2188795 -2.2188564 -1.4126024 -1.4125092 -1.4110070 -1.4105767 -1.4092905 -1.4089843 -0.4336747 -0.4197936 -0.0085801 0.0023199 0.1014110 0.1202418 0.1407028 0.1525192 0.1826068 0.1906812 0.2128873 0.2241475 0.2507623 0.2634865 0.3107273 0.3283218 0.3688074 0.3873503 0.5729564 0.6346018 0.7148796 0.7485447 0.7808287 0.8398342 0.9206267 0.9855011 1.0371967 1.0687321 1.1723684 1.1794021 1.2332671 1.3120508 1.3703949 1.3783635 1.4528553 1.4698158 1.5218871 1.5447617 1.5757374 1.5976070 1.6077455 1.6361256 1.6793767 1.7071673 1.7681337 1.7847104 1.8272252 1.8734167 1.8789001 1.9087452 1.9409479 1.9597780 1.9824503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1726.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1510.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.260 148.248 Mflops Seclr4(Backtransform (CPU)) : 0.020 489.305 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 3.6 K= 0.30769 0.42308 0.42857 703 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973424 -3.5966279 -3.5922819 -3.5915810 -3.5864998 -3.5863457 -3.4736750 -3.4736376 -2.2205012 -2.2204845 -2.2200597 -2.2200552 -2.2200358 -2.2200264 -2.2198957 -2.2198820 -2.2188686 -2.2188604 -1.4126013 -1.4125085 -1.4110099 -1.4105787 -1.4092886 -1.4089842 -0.4334293 -0.4199420 -0.0087749 0.0025423 0.0994855 0.1188629 0.1413347 0.1528028 0.1824408 0.1912795 0.2132843 0.2240102 0.2507676 0.2633851 0.3097088 0.3288381 0.3698659 0.3909265 0.5751174 0.6469408 0.7011895 0.7475470 0.7876274 0.8396767 0.9076900 0.9535620 1.0368947 1.0643566 1.1858099 1.1937190 1.2518056 1.3495336 1.3710254 1.3757548 1.4180865 1.4885574 1.5246542 1.5290959 1.5691006 1.6105342 1.6368773 1.6462763 1.6810114 1.7108595 1.7626592 1.7913310 1.7961111 1.8508730 1.8570357 1.8860538 1.9236368 1.9406293 1.9827824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.1 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1718.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1640.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 397.735 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.934 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.30769 0.42308 0.50000 704 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973427 -3.5966280 -3.5922818 -3.5915818 -3.5864996 -3.5863450 -3.4736750 -3.4736377 -2.2205035 -2.2204883 -2.2200648 -2.2200576 -2.2200308 -2.2200270 -2.2198931 -2.2198819 -2.2188666 -2.2188583 -1.4126010 -1.4125081 -1.4110109 -1.4105793 -1.4092879 -1.4089842 -0.4333401 -0.4199962 -0.0088460 0.0026217 0.0988370 0.1183777 0.1415227 0.1528980 0.1823835 0.1914907 0.2134348 0.2239535 0.2507700 0.2633535 0.3093573 0.3290221 0.3702259 0.3922103 0.5762521 0.6523859 0.6960532 0.7416245 0.8002944 0.8316597 0.9208631 0.9267924 1.0369455 1.0630732 1.1880538 1.1978696 1.2667199 1.3617813 1.3710117 1.3788760 1.4041304 1.4794385 1.5252421 1.5286579 1.5711239 1.6126532 1.6524184 1.6597278 1.6750161 1.7150332 1.7560779 1.7868115 1.7961345 1.8266530 1.8552280 1.8803043 1.9130057 1.9375511 1.9848805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2406.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1203.147 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 351.284 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.615 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.30769 0.46154 0.00000 705 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972231 -3.5968647 -3.5920519 -3.5917001 -3.5864620 -3.5863834 -3.4736650 -3.4736458 -2.2204964 -2.2204878 -2.2200867 -2.2200788 -2.2200536 -2.2200398 -2.2199056 -2.2198721 -2.2188958 -2.2188649 -1.4126272 -1.4125788 -1.4108754 -1.4106592 -1.4092259 -1.4090638 -0.4294322 -0.4213184 -0.0086458 -0.0044806 0.1285259 0.1295160 0.1342241 0.1477306 0.1833683 0.1844591 0.2130589 0.2200321 0.2537450 0.2618894 0.3142560 0.3170132 0.3622993 0.3660602 0.5793667 0.5907728 0.6849068 0.7014473 0.9332981 0.9345297 0.9682470 0.9863520 1.0324539 1.0550301 1.1528310 1.1530425 1.2398401 1.2558701 1.2969077 1.3316783 1.4006963 1.4366989 1.4556619 1.5098003 1.5418910 1.5766835 1.6658395 1.7101084 1.7393293 1.7683639 1.8028818 1.8398796 1.8537978 1.8693847 1.9264877 1.9436589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2406.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1203.147 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 364.590 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.840 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.30769 0.46154 0.07143 706 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972237 -3.5968646 -3.5920518 -3.5916999 -3.5864614 -3.5863838 -3.4736650 -3.4736458 -2.2204956 -2.2204871 -2.2200838 -2.2200767 -2.2200533 -2.2200420 -2.2198984 -2.2198720 -2.2188838 -2.2188716 -1.4126266 -1.4125784 -1.4108763 -1.4106599 -1.4092256 -1.4090634 -0.4293824 -0.4213290 -0.0086781 -0.0044429 0.1253351 0.1289200 0.1366567 0.1482158 0.1833309 0.1845726 0.2131225 0.2200339 0.2537509 0.2618390 0.3139009 0.3172219 0.3630787 0.3670215 0.5787138 0.5914099 0.6878712 0.7061602 0.8907166 0.9316170 0.9795323 1.0093858 1.0391014 1.0600445 1.1253034 1.1537716 1.2432795 1.2598605 1.3065839 1.3481280 1.4002380 1.4346777 1.4557171 1.5092880 1.5449856 1.5820286 1.6637472 1.7035055 1.7380635 1.7554901 1.7985957 1.8228333 1.8566739 1.8836008 1.9256693 1.9502385 1.9929646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1234.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 309.880 Mflops Seclr4(Backtransform (CPU)) : 0.020 472.594 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.30769 0.46154 0.14286 707 MATRIX SIZE 710 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972238 -3.5968641 -3.5920524 -3.5916992 -3.5864607 -3.5863838 -3.4736650 -3.4736458 -2.2204974 -2.2204809 -2.2200851 -2.2200714 -2.2200437 -2.2200410 -2.2198763 -2.2198648 -2.2188730 -2.2188661 -1.4126252 -1.4125774 -1.4108787 -1.4106613 -1.4092240 -1.4090628 -0.4292409 -0.4213604 -0.0087688 -0.0043372 0.1205859 0.1266093 0.1401757 0.1493265 0.1832446 0.1848845 0.2133139 0.2200363 0.2537631 0.2617049 0.3130563 0.3176729 0.3651501 0.3697561 0.5776458 0.5935355 0.6969665 0.7184019 0.8493440 0.8911208 1.0043559 1.0194542 1.0567277 1.0771915 1.1028690 1.1305237 1.2516023 1.2636331 1.3346301 1.3847123 1.4001557 1.4317106 1.4563872 1.5067217 1.5555153 1.5955532 1.6578518 1.6786729 1.7160299 1.7481551 1.7861307 1.8043169 1.8600443 1.9048271 1.9244917 1.9562302 1.9796353 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1954.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1256.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 360.919 Mflops Seclr4(Backtransform (CPU)) : 0.020 473.514 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.30769 0.46154 0.21429 708 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972237 -3.5968637 -3.5920519 -3.5916988 -3.5864614 -3.5863824 -3.4736649 -3.4736458 -2.2204925 -2.2204777 -2.2200638 -2.2200575 -2.2200395 -2.2200252 -2.2198670 -2.2198593 -2.2188783 -2.2188465 -1.4126234 -1.4125758 -1.4108819 -1.4106638 -1.4092217 -1.4090620 -0.4290330 -0.4214091 -0.0089042 -0.0041862 0.1159830 0.1236353 0.1430573 0.1505158 0.1831496 0.1853293 0.2136186 0.2200211 0.2537818 0.2615213 0.3120271 0.3181699 0.3678868 0.3737531 0.5776926 0.5980018 0.7111370 0.7338947 0.8131790 0.8537698 0.9931804 1.0180153 1.0604348 1.0777539 1.1163751 1.1392699 1.2569274 1.2680869 1.3658154 1.4050321 1.4104813 1.4480423 1.4596163 1.5036103 1.5717687 1.6122675 1.6389060 1.6450045 1.6834566 1.7439663 1.7820721 1.7924611 1.8664926 1.9099704 1.9257216 1.9480432 1.9673267 1.9965768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1963.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1262.119 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 303.994 Mflops Seclr4(Backtransform (CPU)) : 1.290 7.459 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 3.2 K= 0.30769 0.46154 0.28571 709 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972236 -3.5968636 -3.5920523 -3.5916988 -3.5864611 -3.5863834 -3.4736649 -3.4736459 -2.2204872 -2.2204754 -2.2200644 -2.2200573 -2.2200372 -2.2200283 -2.2198711 -2.2198570 -2.2188656 -2.2188609 -1.4126215 -1.4125743 -1.4108858 -1.4106667 -1.4092196 -1.4090612 -0.4287967 -0.4214693 -0.0090604 -0.0040217 0.1120247 0.1207029 0.1450990 0.1514871 0.1830660 0.1858158 0.2139756 0.2199906 0.2537896 0.2613412 0.3110067 0.3186299 0.3706247 0.3781900 0.5799141 0.6055675 0.7253216 0.7442306 0.7892457 0.8260903 0.9648478 0.9977479 1.0504235 1.0697192 1.1526615 1.1776962 1.2593239 1.2792779 1.3768393 1.4025124 1.4394406 1.4526310 1.4925064 1.5105027 1.5838512 1.5964043 1.6140896 1.6352556 1.6690276 1.7313287 1.7809490 1.7958447 1.8704146 1.8931730 1.9021284 1.9307470 1.9655534 1.9766752 1.9866281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 2 Time for al,bl (hamilt) : 0.0 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) 70 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) : 0.4 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2396.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1283.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 416.725 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.883 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.30769 0.46154 0.35714 710 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972237 -3.5968634 -3.5920526 -3.5917000 -3.5864609 -3.5863840 -3.4736648 -3.4736460 -2.2204947 -2.2204800 -2.2200663 -2.2200505 -2.2200388 -2.2200318 -2.2198860 -2.2198703 -2.2188738 -2.2188624 -1.4126200 -1.4125728 -1.4108895 -1.4106695 -1.4092181 -1.4090605 -0.4285780 -0.4215294 -0.0092066 -0.0038758 0.1090140 0.1182895 0.1463683 0.1521649 0.1830053 0.1862579 0.2143349 0.2199475 0.2537807 0.2611891 0.3101495 0.3189988 0.3728682 0.3821306 0.5843971 0.6157831 0.7224392 0.7432567 0.7869044 0.8215463 0.9321070 0.9665855 1.0471292 1.0631267 1.1941178 1.2062458 1.2639147 1.3009919 1.3776568 1.3977175 1.4410155 1.4658449 1.5061639 1.5335225 1.5671064 1.5804684 1.6156534 1.6501473 1.6711981 1.7164216 1.7780108 1.8050365 1.8437662 1.8727384 1.8777314 1.8958183 1.9506355 1.9671851 1.9798157 1.9884494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 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) 70 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) : 0.6 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1697.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1113.753 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 250.106 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.743 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.3 K= 0.30769 0.46154 0.42857 711 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5972236 -3.5968632 -3.5920530 -3.5916996 -3.5864609 -3.5863834 -3.4736648 -3.4736460 -2.2204927 -2.2204824 -2.2200483 -2.2200377 -2.2200318 -2.2200207 -2.2198867 -2.2198785 -2.2188610 -2.2188483 -1.4126186 -1.4125718 -1.4108920 -1.4106715 -1.4092164 -1.4090599 -0.4284228 -0.4215745 -0.0093099 -0.0037764 0.1071420 0.1167165 0.1470320 0.1525536 0.1829787 0.1865631 0.2146025 0.2199139 0.2537722 0.2610991 0.3095826 0.3192394 0.3743057 0.3848042 0.5895603 0.6260120 0.7084293 0.7323549 0.8029613 0.8334609 0.9066962 0.9338898 1.0462257 1.0603075 1.2202135 1.2212176 1.2783396 1.3288359 1.3762544 1.3973242 1.4186733 1.4770570 1.4969924 1.5099283 1.5784898 1.6145889 1.6276041 1.6629962 1.6801142 1.7017504 1.7735483 1.7987493 1.8098419 1.8373290 1.8650472 1.8889530 1.9341948 1.9615956 1.9757790 1.9882369 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) : 0.0 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) 70 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) : 0.7 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1971.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1043.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 281.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.30769 0.46154 0.50000 712 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972229 -3.5968635 -3.5920530 -3.5916995 -3.5864607 -3.5863824 -3.4736648 -3.4736460 -2.2204943 -2.2204849 -2.2200468 -2.2200434 -2.2200363 -2.2200175 -2.2198869 -2.2198801 -2.2188573 -2.2188523 -1.4126181 -1.4125716 -1.4108929 -1.4106721 -1.4092158 -1.4090597 -0.4283664 -0.4215913 -0.0093469 -0.0037406 0.1065079 0.1161716 0.1472341 0.1526791 0.1829717 0.1866716 0.2147024 0.2199056 0.2537703 0.2610702 0.3093859 0.3193226 0.3748045 0.3857465 0.5920149 0.6307247 0.7023074 0.7255714 0.8171923 0.8359046 0.9050046 0.9109787 1.0460666 1.0595114 1.2249892 1.2273047 1.2911092 1.3430925 1.3746993 1.3993162 1.4056981 1.4742317 1.4891582 1.4989356 1.5927395 1.6295282 1.6365272 1.6743004 1.6845604 1.6911846 1.7640971 1.7941671 1.7949873 1.8216143 1.8645075 1.8875972 1.9291081 1.9575382 1.9757459 1.9875402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1455.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 527.528 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.871 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.50000 0.00000 713 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5970640 -3.5970640 -3.5918573 -3.5918573 -3.5864230 -3.5864230 -3.4736551 -3.4736551 -2.2204886 -2.2204886 -2.2200875 -2.2200875 -2.2200407 -2.2200407 -2.2199032 -2.2199032 -2.2188907 -2.2188907 -1.4126169 -1.4126169 -1.4107632 -1.4107632 -1.4091454 -1.4091454 -0.4248118 -0.4248118 -0.0077059 -0.0077059 0.1297563 0.1297563 0.1421321 0.1421321 0.1834193 0.1834193 0.2161598 0.2161598 0.2580264 0.2580264 0.3135227 0.3135227 0.3642444 0.3642444 0.5843796 0.5843796 0.6908459 0.6908459 0.9466668 0.9466668 0.9641536 0.9641536 1.0430709 1.0430709 1.1605928 1.1605928 1.2448546 1.2448546 1.3283201 1.3283201 1.4125509 1.4125509 1.4713434 1.4713434 1.5564014 1.5564014 1.7022698 1.7022698 1.7591754 1.7591754 1.8347360 1.8347360 1.8498459 1.8498459 1.9308020 1.9308020 1.9954359 1.9954359 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1971.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1314.426 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 487.828 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.100 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.50000 0.07143 714 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970635 -3.5970635 -3.5918572 -3.5918572 -3.5864222 -3.5864222 -3.4736551 -3.4736551 -2.2204876 -2.2204876 -2.2200779 -2.2200779 -2.2200344 -2.2200344 -2.2198731 -2.2198731 -2.2188715 -2.2188715 -1.4126163 -1.4126163 -1.4107638 -1.4107638 -1.4091447 -1.4091447 -0.4247912 -0.4247912 -0.0077037 -0.0077037 0.1281969 0.1281969 0.1432688 0.1432688 0.1834410 0.1834410 0.2161863 0.2161863 0.2580050 0.2580050 0.3134828 0.3134828 0.3651132 0.3651132 0.5842366 0.5842366 0.6948490 0.6948490 0.9108527 0.9108527 0.9964427 0.9964427 1.0469517 1.0469517 1.1435599 1.1435599 1.2551038 1.2551038 1.3383831 1.3383831 1.4122922 1.4122922 1.4696429 1.4696429 1.5612051 1.5612051 1.6974742 1.6974742 1.7534311 1.7534311 1.8175305 1.8175305 1.8620828 1.8620828 1.9343233 1.9343233 1.9951584 1.9951584 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1971.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1419.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 468.508 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.201 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.30769 0.50000 0.14286 715 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970634 -3.5970634 -3.5918571 -3.5918571 -3.5864222 -3.5864222 -3.4736551 -3.4736551 -2.2204867 -2.2204867 -2.2200746 -2.2200746 -2.2200345 -2.2200345 -2.2198751 -2.2198751 -2.2188702 -2.2188702 -1.4126152 -1.4126152 -1.4107660 -1.4107660 -1.4091438 -1.4091438 -0.4247340 -0.4247340 -0.0077017 -0.0077017 0.1247651 0.1247651 0.1455094 0.1455094 0.1834948 0.1834948 0.2162568 0.2162568 0.2579413 0.2579413 0.3133642 0.3133642 0.3674933 0.3674933 0.5844932 0.5844932 0.7058938 0.7058938 0.8693967 0.8693967 1.0146459 1.0146459 1.0672605 1.0672605 1.1152905 1.1152905 1.2673295 1.2673295 1.3675806 1.3675806 1.4117903 1.4117903 1.4664590 1.4664590 1.5739902 1.5739902 1.6801139 1.6801139 1.7356288 1.7356288 1.8042696 1.8042696 1.8717511 1.8717511 1.9411070 1.9411070 1.9891702 1.9891702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1052.679 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 348.332 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 1.3, HNS = 3.2, HORB = 0.0, DIAG = 1.8 K= 0.30769 0.50000 0.21429 716 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970636 -3.5970636 -3.5918578 -3.5918578 -3.5864221 -3.5864221 -3.4736550 -3.4736550 -2.2204878 -2.2204878 -2.2200670 -2.2200670 -2.2200472 -2.2200472 -2.2198578 -2.2198578 -2.2188584 -2.2188584 -1.4126137 -1.4126137 -1.4107689 -1.4107689 -1.4091423 -1.4091423 -0.4246514 -0.4246514 -0.0077023 -0.0077023 0.1209266 0.1209266 0.1476273 0.1476273 0.1835794 0.1835794 0.2163667 0.2163667 0.2578561 0.2578561 0.3131884 0.3131884 0.3708126 0.3708126 0.5865483 0.5865483 0.7212598 0.7212598 0.8322615 0.8322615 1.0065292 1.0065292 1.0718745 1.0718745 1.1260156 1.1260156 1.2736059 1.2736059 1.4014331 1.4014331 1.4145528 1.4145528 1.4679789 1.4679789 1.5913220 1.5913220 1.6456146 1.6456146 1.7182588 1.7182588 1.8005369 1.8005369 1.8783673 1.8783673 1.9431789 1.9431789 1.9727954 1.9727954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1704.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 561.429 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.665 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.30769 0.50000 0.28571 717 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970634 -3.5970634 -3.5918578 -3.5918578 -3.5864222 -3.5864222 -3.4736550 -3.4736550 -2.2204846 -2.2204846 -2.2200671 -2.2200671 -2.2200373 -2.2200373 -2.2198669 -2.2198669 -2.2188676 -2.2188676 -1.4126117 -1.4126117 -1.4107723 -1.4107723 -1.4091410 -1.4091410 -0.4245598 -0.4245598 -0.0077065 -0.0077065 0.1174194 0.1174194 0.1492328 0.1492328 0.1836944 0.1836944 0.2165133 0.2165133 0.2577664 0.2577664 0.3129843 0.3129843 0.3743205 0.3743205 0.5913977 0.5913977 0.7346450 0.7346450 0.8055445 0.8055445 0.9811724 0.9811724 1.0607284 1.0607284 1.1685119 1.1685119 1.2783805 1.2783805 1.4061460 1.4061460 1.4307229 1.4307229 1.4897567 1.4897567 1.5944422 1.5944422 1.6183869 1.6183869 1.7068517 1.7068517 1.7990156 1.7990156 1.8822913 1.8822913 1.9179447 1.9179447 1.9608917 1.9608917 1.9902980 1.9902980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) 70 Time for los (hamilt) : 0.1 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2467.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1609.331 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 357.629 Mflops Seclr4(Backtransform (CPU)) : 0.030 335.091 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 0.30769 0.50000 0.35714 718 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970638 -3.5970638 -3.5918584 -3.5918584 -3.5864228 -3.5864228 -3.4736551 -3.4736551 -2.2204935 -2.2204935 -2.2200745 -2.2200745 -2.2200456 -2.2200456 -2.2198883 -2.2198883 -2.2188808 -2.2188808 -1.4126103 -1.4126103 -1.4107756 -1.4107756 -1.4091401 -1.4091401 -0.4244775 -0.4244775 -0.0077151 -0.0077151 0.1146596 0.1146596 0.1502794 0.1502794 0.1838069 0.1838069 0.2166591 0.2166591 0.2576885 0.2576885 0.3127927 0.3127927 0.3773031 0.3773031 0.5988411 0.5988411 0.7324604 0.7324604 0.8027902 0.8027902 0.9481940 0.9481940 1.0559342 1.0559342 1.2077867 1.2077867 1.2871251 1.2871251 1.4029402 1.4029402 1.4352382 1.4352382 1.5160289 1.5160289 1.5685568 1.5685568 1.6358710 1.6358710 1.6980963 1.6980963 1.7967848 1.7967848 1.8619934 1.8619934 1.8874285 1.8874285 1.9571851 1.9571851 1.9780586 1.9780586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1582.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 564.332 Mflops Seclr4(Backtransform (CPU)) : 0.020 497.051 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.30769 0.50000 0.42857 719 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5970630 -3.5970630 -3.5918589 -3.5918589 -3.5864221 -3.5864221 -3.4736551 -3.4736551 -2.2204923 -2.2204923 -2.2200617 -2.2200617 -2.2200436 -2.2200436 -2.2198844 -2.2198844 -2.2188653 -2.2188653 -1.4126093 -1.4126093 -1.4107777 -1.4107777 -1.4091387 -1.4091387 -0.4244200 -0.4244200 -0.0077219 -0.0077219 0.1129088 0.1129088 0.1508535 0.1508535 0.1838978 0.1838978 0.2167729 0.2167729 0.2576397 0.2576397 0.3126594 0.3126594 0.3792741 0.3792741 0.6066893 0.6066893 0.7189953 0.7189953 0.8194213 0.8194213 0.9172056 0.9172056 1.0541972 1.0541972 1.2315219 1.2315219 1.3048289 1.3048289 1.3958994 1.3958994 1.4385554 1.4385554 1.4939559 1.4939559 1.5952066 1.5952066 1.6533501 1.6533501 1.6903715 1.6903715 1.7899823 1.7899823 1.8204688 1.8204688 1.8798025 1.8798025 1.9585455 1.9585455 1.9747770 1.9747770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1704.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 619.759 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.497 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.30769 0.50000 0.50000 720 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5970629 -3.5970629 -3.5918589 -3.5918589 -3.5864213 -3.5864213 -3.4736550 -3.4736550 -2.2204879 -2.2204879 -2.2200567 -2.2200567 -2.2200195 -2.2200195 -2.2198864 -2.2198864 -2.2188463 -2.2188463 -1.4126089 -1.4126089 -1.4107784 -1.4107784 -1.4091380 -1.4091380 -0.4243995 -0.4243995 -0.0077249 -0.0077249 0.1123100 0.1123100 0.1510349 0.1510349 0.1839315 0.1839315 0.2168172 0.2168172 0.2576260 0.2576260 0.3126119 0.3126119 0.3799572 0.3799572 0.6103513 0.6103513 0.7123361 0.7123361 0.8309634 0.8309634 0.9017990 0.9017990 1.0537569 1.0537569 1.2380614 1.2380614 1.3176631 1.3176631 1.3900427 1.3900427 1.4420449 1.4420449 1.4776020 1.4776020 1.6147130 1.6147130 1.6615655 1.6615655 1.6861295 1.6861295 1.7785554 1.7785554 1.8086564 1.8086564 1.8762298 1.8762298 1.9610296 1.9610296 1.9733828 1.9733828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 724 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time 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)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1725.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 568.544 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.758 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.34615 0.34615 0.00000 721 MATRIX SIZE 724 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5975033 -3.5963706 -3.5925358 -3.5914198 -3.5865454 -3.5863022 -3.4736879 -3.4736272 -2.2205592 -2.2205106 -2.2201145 -2.2200899 -2.2200709 -2.2200633 -2.2199122 -2.2198287 -2.2189056 -2.2188872 -1.4125725 -1.4124263 -1.4111299 -1.4104521 -1.4094081 -1.4089069 -0.4416557 -0.4165491 -0.0050803 0.0096936 0.1123621 0.1199290 0.1293108 0.1521679 0.1829163 0.1960910 0.2036420 0.2284865 0.2492959 0.2656037 0.3241178 0.3397756 0.3535527 0.3672750 0.5736396 0.6015257 0.6860293 0.7304972 0.8859734 0.9088669 1.0202542 1.0281004 1.0609177 1.0696878 1.0813774 1.1357894 1.1528731 1.1960458 1.3023373 1.3346026 1.4619566 1.4659973 1.4670587 1.4814236 1.5481354 1.6521039 1.6630941 1.6764478 1.6894655 1.7101614 1.7413473 1.8093089 1.8273446 1.8711897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 722 2 Time for al,bl (hamilt) : 0.0 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1568.196 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 517.343 Mflops Seclr4(Backtransform (CPU)) : 0.020 469.156 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.34615 0.34615 0.07143 722 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975033 -3.5963705 -3.5925347 -3.5914205 -3.5865461 -3.5863019 -3.4736879 -3.4736272 -2.2205577 -2.2205088 -2.2201019 -2.2200781 -2.2200572 -2.2200561 -2.2199100 -2.2198453 -2.2189061 -2.2188875 -1.4125720 -1.4124258 -1.4111307 -1.4104527 -1.4094072 -1.4089071 -0.4415497 -0.4166309 -0.0051556 0.0098926 0.1089606 0.1227773 0.1288997 0.1522155 0.1827507 0.1964602 0.2037754 0.2285873 0.2492925 0.2655861 0.3231049 0.3398039 0.3540565 0.3687321 0.5729198 0.6047394 0.6856141 0.7360145 0.8522671 0.9437964 1.0041288 1.0159103 1.0480317 1.0825755 1.0866842 1.1304950 1.1665290 1.2139545 1.2674267 1.3734893 1.4582220 1.4586981 1.4716521 1.4830287 1.5561814 1.6488227 1.6576849 1.6634658 1.7005207 1.7115834 1.7363283 1.8088348 1.8302259 1.8662122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1602.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.440 110.691 Mflops Seclr4(Backtransform (CPU)) : 0.110 86.460 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 4.8 K= 0.34615 0.34615 0.14286 723 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975028 -3.5963702 -3.5925342 -3.5914197 -3.5865456 -3.5863015 -3.4736877 -3.4736273 -2.2205480 -2.2204873 -2.2200913 -2.2200732 -2.2200545 -2.2200327 -2.2199031 -2.2198414 -2.2188999 -2.2188854 -1.4125701 -1.4124247 -1.4111340 -1.4104539 -1.4094049 -1.4089070 -0.4412481 -0.4168636 -0.0053688 0.0104552 0.1033671 0.1268027 0.1277401 0.1523675 0.1823260 0.1974866 0.2041346 0.2288298 0.2492721 0.2655913 0.3204658 0.3400135 0.3552820 0.3728076 0.5708831 0.6141607 0.6868888 0.7487638 0.8134092 0.9692641 0.9703488 1.0031679 1.0447299 1.0843629 1.0945453 1.1231255 1.1998251 1.2282369 1.2534503 1.4259787 1.4449287 1.4543208 1.4786378 1.4839863 1.5763544 1.6189101 1.6443130 1.6645466 1.7150752 1.7151193 1.7245874 1.8075053 1.8315147 1.8534424 1.9689132 1.9789061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1740.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1075.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 280.096 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.516 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 2.2 K= 0.34615 0.34615 0.21429 724 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975028 -3.5963689 -3.5925341 -3.5914202 -3.5865463 -3.5863002 -3.4736876 -3.4736274 -2.2205466 -2.2204858 -2.2200783 -2.2200544 -2.2200448 -2.2200260 -2.2198993 -2.2198633 -2.2188962 -2.2188756 -1.4125679 -1.4124234 -1.4111384 -1.4104562 -1.4094008 -1.4089076 -0.4408008 -0.4172123 -0.0056832 0.0112841 0.0979008 0.1260562 0.1299508 0.1526097 0.1817751 0.1989686 0.2046535 0.2290527 0.2492421 0.2655853 0.3170625 0.3405662 0.3567069 0.3787581 0.5680295 0.6291525 0.6928568 0.7549624 0.7883795 0.9287618 0.9435886 1.0375279 1.0438653 1.0789196 1.1005392 1.1180062 1.1929802 1.2487107 1.3005872 1.4310145 1.4512040 1.4673499 1.4845541 1.4972381 1.5710451 1.6029404 1.6434955 1.6662806 1.6969554 1.7182692 1.7358932 1.8047930 1.8198253 1.8460820 1.9272840 1.9561314 1.9661563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1718.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1127.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 336.545 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.630 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 0.34615 0.34615 0.28571 725 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975035 -3.5963686 -3.5925340 -3.5914203 -3.5865454 -3.5863011 -3.4736874 -3.4736276 -2.2205426 -2.2204884 -2.2200834 -2.2200353 -2.2200280 -2.2200217 -2.2198821 -2.2198569 -2.2188851 -2.2188466 -1.4125654 -1.4124220 -1.4111437 -1.4104585 -1.4093967 -1.4089075 -0.4402866 -0.4176171 -0.0060409 0.0122281 0.0932091 0.1241740 0.1320395 0.1528989 0.1812385 0.2006186 0.2052036 0.2291452 0.2492073 0.2655889 0.3136880 0.3414267 0.3579557 0.3855786 0.5652591 0.6486444 0.7039953 0.7337890 0.7944200 0.8880240 0.9170047 1.0334035 1.0516211 1.0936235 1.1048344 1.1147238 1.1799962 1.2959203 1.3478167 1.4193591 1.4502204 1.4731373 1.4875925 1.5157240 1.5522587 1.6318185 1.6484852 1.6619724 1.6688526 1.7174365 1.7499129 1.7973640 1.8049621 1.8437882 1.8925328 1.9215378 1.9373476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1070.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 271.132 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.871 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.2 K= 0.34615 0.34615 0.35714 726 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975035 -3.5963688 -3.5925337 -3.5914203 -3.5865464 -3.5863010 -3.4736873 -3.4736277 -2.2205408 -2.2204858 -2.2200847 -2.2200391 -2.2200301 -2.2200289 -2.2198894 -2.2198645 -2.2188998 -2.2188682 -1.4125631 -1.4124207 -1.4111484 -1.4104607 -1.4093934 -1.4089085 -0.4398061 -0.4180000 -0.0063690 0.0131025 0.0896475 0.1224636 0.1332450 0.1531629 0.1808079 0.2021212 0.2057022 0.2290780 0.2491713 0.2655888 0.3109160 0.3423683 0.3588885 0.3920085 0.5634134 0.6708192 0.7069843 0.7231083 0.7988612 0.8502973 0.9058924 1.0070196 1.0527227 1.1078113 1.1116952 1.1126748 1.1938776 1.3415215 1.3861235 1.4121614 1.4450723 1.4647338 1.4815640 1.4977038 1.5971028 1.6255286 1.6544897 1.6594412 1.6739796 1.7112522 1.7572641 1.7827433 1.7959961 1.8431503 1.8622345 1.8982066 1.9139139 1.9637131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.2 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1733.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 742.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.050 159.123 Mflops Seclr4(Backtransform (CPU)) : 0.040 248.526 Mflops TIME HAMILT (CPU) = 0.3, HNS = 3.1, HORB = 0.0, DIAG = 3.7 K= 0.34615 0.34615 0.42857 727 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975035 -3.5963684 -3.5925342 -3.5914203 -3.5865456 -3.5863014 -3.4736872 -3.4736278 -2.2205401 -2.2204833 -2.2200940 -2.2200554 -2.2200339 -2.2200142 -2.2198921 -2.2198913 -2.2189064 -2.2188582 -1.4125619 -1.4124200 -1.4111518 -1.4104620 -1.4093908 -1.4089088 -0.4394624 -0.4182756 -0.0066009 0.0137213 0.0874346 0.1212708 0.1338380 0.1533380 0.1805366 0.2031861 0.2060434 0.2289540 0.2491463 0.2655974 0.3091090 0.3430896 0.3594493 0.3966610 0.5627009 0.6914520 0.6916877 0.7420530 0.7875356 0.8200182 0.9170915 0.9747347 1.0538756 1.1096637 1.1114714 1.1153303 1.2254085 1.3699836 1.3990094 1.4175793 1.4271834 1.4567791 1.4753665 1.5176493 1.5734994 1.6523747 1.6547103 1.6711792 1.6737350 1.7214021 1.7609133 1.7684489 1.7930489 1.8275177 1.8443955 1.8707238 1.9066705 1.9524049 1.9655352 1.9892679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.0 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) : 0.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1503.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 751.967 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.040 158.309 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.514 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.6 K= 0.34615 0.34615 0.50000 728 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5975037 -3.5963681 -3.5925342 -3.5914202 -3.5865456 -3.5863004 -3.4736871 -3.4736279 -2.2205082 -2.2204847 -2.2200942 -2.2200562 -2.2200324 -2.2200206 -2.2198929 -2.2198920 -2.2188827 -2.2188720 -1.4125612 -1.4124198 -1.4111529 -1.4104626 -1.4093897 -1.4089088 -0.4393374 -0.4183761 -0.0066843 0.0139453 0.0866849 0.1208453 0.1340116 0.1533983 0.1804446 0.2035728 0.2061699 0.2288911 0.2491417 0.2655980 0.3084893 0.3433590 0.3596400 0.3983647 0.5626005 0.6855896 0.7015734 0.7589647 0.7720099 0.8069885 0.9409011 0.9450366 1.0543627 1.1105079 1.1108629 1.1154008 1.2432888 1.3672427 1.3987443 1.4229128 1.4322495 1.4525429 1.4759173 1.5312071 1.5543085 1.6451358 1.6720275 1.6726533 1.6733019 1.7409978 1.7567679 1.7665017 1.7939376 1.8104742 1.8395030 1.8488931 1.9229092 1.9414152 1.9541872 1.9792129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.8 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1147.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 289.595 Mflops Seclr4(Backtransform (CPU)) : 0.020 467.799 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 0.34615 0.38462 0.00000 729 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975117 -3.5966475 -3.5922666 -3.5914170 -3.5865160 -3.5863295 -3.4736787 -3.4736323 -2.2205364 -2.2204886 -2.2200939 -2.2200623 -2.2200574 -2.2200372 -2.2199078 -2.2198406 -2.2188972 -2.2188798 -1.4126274 -1.4125184 -1.4110317 -1.4104879 -1.4093794 -1.4089722 -0.4354924 -0.4160291 -0.0089845 0.0021210 0.1227994 0.1253011 0.1309059 0.1544510 0.1848521 0.1903345 0.2019541 0.2236364 0.2494824 0.2660010 0.3156462 0.3275852 0.3542110 0.3652260 0.5687601 0.5960305 0.6720246 0.7118915 0.9040349 0.9218726 1.0218614 1.0394815 1.0497597 1.0938478 1.0956917 1.1284797 1.1806440 1.2210152 1.2754532 1.3237670 1.4515402 1.4642824 1.5077377 1.5092941 1.5842315 1.6222371 1.6567973 1.6755412 1.6838911 1.7361821 1.7583807 1.7921633 1.8354340 1.8705141 1.9794042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1535.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 501.499 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.532 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.34615 0.38462 0.07143 730 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975115 -3.5966472 -3.5922673 -3.5914174 -3.5865160 -3.5863295 -3.4736787 -3.4736324 -2.2205261 -2.2204863 -2.2201047 -2.2200749 -2.2200608 -2.2200422 -2.2199066 -2.2198384 -2.2188978 -2.2188773 -1.4126270 -1.4125181 -1.4110329 -1.4104885 -1.4093787 -1.4089721 -0.4354049 -0.4160877 -0.0090154 0.0023035 0.1179335 0.1294610 0.1305648 0.1544232 0.1845703 0.1907856 0.2021080 0.2237003 0.2494717 0.2659923 0.3147795 0.3277047 0.3547084 0.3664203 0.5683456 0.5989630 0.6725003 0.7171109 0.8673343 0.9579817 0.9955191 1.0254428 1.0706016 1.0790290 1.1081006 1.1367800 1.1832628 1.2339615 1.2513655 1.3551939 1.4498909 1.4633879 1.5039469 1.5108380 1.5900053 1.6233347 1.6489426 1.6718565 1.6917585 1.7252407 1.7552727 1.7967865 1.8340957 1.8647223 1.9788224 1.9943566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1622.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.300 150.807 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 3.6 K= 0.34615 0.38462 0.14286 731 MATRIX SIZE 720 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975117 -3.5966470 -3.5922672 -3.5914182 -3.5865158 -3.5863295 -3.4736786 -3.4736325 -2.2205259 -2.2204908 -2.2201032 -2.2200869 -2.2200783 -2.2200529 -2.2199035 -2.2198585 -2.2188969 -2.2188885 -1.4126258 -1.4125170 -1.4110361 -1.4104902 -1.4093770 -1.4089721 -0.4351572 -0.4162554 -0.0091042 0.0028203 0.1119292 0.1290297 0.1340515 0.1543626 0.1839423 0.1919079 0.2025484 0.2238420 0.2494393 0.2659665 0.3125239 0.3280538 0.3559609 0.3697944 0.5674060 0.6074999 0.6758286 0.7299515 0.8262699 0.9500226 0.9831610 1.0197046 1.0715775 1.0781674 1.1189069 1.1437809 1.2026114 1.2225232 1.2677918 1.4060300 1.4457251 1.4608552 1.4976931 1.5127514 1.6026358 1.6196551 1.6339783 1.6690075 1.7024544 1.7049873 1.7466088 1.8059333 1.8317444 1.8482136 1.9653253 1.9757242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1223.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 342.249 Mflops Seclr4(Backtransform (CPU)) : 0.060 160.205 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.34615 0.38462 0.21429 732 MATRIX SIZE 716 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975117 -3.5966464 -3.5922669 -3.5914184 -3.5865165 -3.5863283 -3.4736785 -3.4736325 -2.2205211 -2.2204803 -2.2200902 -2.2200777 -2.2200610 -2.2200458 -2.2198773 -2.2198703 -2.2188913 -2.2188701 -1.4126233 -1.4125153 -1.4110402 -1.4104925 -1.4093738 -1.4089723 -0.4347896 -0.4165069 -0.0092347 0.0035811 0.1062856 0.1271387 0.1372774 0.1543281 0.1832611 0.1933330 0.2032022 0.2239546 0.2493924 0.2659347 0.3095939 0.3285995 0.3574960 0.3747507 0.5667202 0.6210230 0.6842359 0.7432316 0.7925811 0.9108463 0.9490656 1.0488816 1.0657768 1.0780265 1.1301296 1.1419008 1.2059674 1.2412591 1.3114936 1.4370887 1.4572192 1.4638956 1.4918044 1.5146718 1.5837241 1.6141174 1.6413565 1.6713643 1.6788034 1.7169600 1.7350014 1.8080890 1.8293738 1.8364519 1.9304817 1.9500519 1.9745600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1726.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1510.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 531.087 Mflops Seclr4(Backtransform (CPU)) : 0.020 482.951 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.34615 0.38462 0.28571 733 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975118 -3.5966454 -3.5922669 -3.5914180 -3.5865155 -3.5863291 -3.4736783 -3.4736327 -2.2205170 -2.2204821 -2.2200861 -2.2200627 -2.2200465 -2.2200299 -2.2198830 -2.2198633 -2.2188807 -2.2188611 -1.4126206 -1.4125135 -1.4110451 -1.4104949 -1.4093707 -1.4089722 -0.4343683 -0.4167999 -0.0093832 0.0044446 0.1014625 0.1250357 0.1393657 0.1543577 0.1826753 0.1947716 0.2039404 0.2239684 0.2493336 0.2659111 0.3066677 0.3292573 0.3589072 0.3803688 0.5672256 0.6386030 0.6977569 0.7371807 0.7831260 0.8744677 0.9141748 1.0224049 1.0744058 1.1037211 1.1394356 1.1429643 1.2016983 1.2880203 1.3568038 1.4305310 1.4577241 1.4839956 1.5060084 1.5266022 1.5425993 1.6191057 1.6452496 1.6533465 1.6860526 1.7160777 1.7350722 1.7984716 1.8287824 1.8327209 1.8926286 1.9282534 1.9459928 1.9857155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.1 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1569.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 528.856 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.934 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.34615 0.38462 0.35714 734 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975120 -3.5966456 -3.5922668 -3.5914180 -3.5865159 -3.5863290 -3.4736782 -3.4736328 -2.2205128 -2.2204787 -2.2200876 -2.2200478 -2.2200359 -2.2200311 -2.2198849 -2.2198653 -2.2188799 -2.2188564 -1.4126182 -1.4125119 -1.4110496 -1.4104972 -1.4093678 -1.4089723 -0.4339748 -0.4170783 -0.0095226 0.0052411 0.0977950 0.1231445 0.1405230 0.1544375 0.1822410 0.1959829 0.2046399 0.2238672 0.2492752 0.2658895 0.3042596 0.3298910 0.3599935 0.3855058 0.5693882 0.6585918 0.7077474 0.7230886 0.7867319 0.8446437 0.8910692 0.9872744 1.0763375 1.1154802 1.1470081 1.1555861 1.2151314 1.3361026 1.3932429 1.4240047 1.4561336 1.4722741 1.5026172 1.5184256 1.5762736 1.6051882 1.6273729 1.6618634 1.6882423 1.7253821 1.7394686 1.7899736 1.8094914 1.8331840 1.8760795 1.8989871 1.9145563 1.9534073 1.9851568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 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) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2396.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1711.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 424.101 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.883 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.34615 0.38462 0.42857 735 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975118 -3.5966452 -3.5922670 -3.5914176 -3.5865152 -3.5863295 -3.4736781 -3.4736329 -2.2205038 -2.2204755 -2.2200794 -2.2200450 -2.2200423 -2.2200276 -2.2198916 -2.2198815 -2.2188936 -2.2188604 -1.4126163 -1.4125108 -1.4110525 -1.4104987 -1.4093661 -1.4089727 -0.4336939 -0.4172789 -0.0096213 0.0058032 0.0955099 0.1218359 0.1410578 0.1545146 0.1819806 0.1967921 0.2051474 0.2237423 0.2492307 0.2658812 0.3026898 0.3303495 0.3606645 0.3890997 0.5723626 0.6769554 0.6940726 0.7403919 0.7764557 0.8206936 0.8942046 0.9516928 1.0776996 1.1161285 1.1502982 1.1627433 1.2460273 1.3747015 1.4092462 1.4202444 1.4312446 1.4794118 1.4959089 1.5220207 1.5623833 1.6283389 1.6301692 1.6572819 1.6878148 1.7335224 1.7534153 1.7777208 1.7993468 1.8326734 1.8508827 1.8560891 1.9128926 1.9512315 1.9598144 1.9906181 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) : 0.0 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) 70 Time for los (hamilt) : 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2365.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1689.976 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 531.678 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.822 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.34615 0.38462 0.50000 736 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975119 -3.5966450 -3.5922669 -3.5914175 -3.5865152 -3.5863285 -3.4736781 -3.4736329 -2.2204789 -2.2204783 -2.2200568 -2.2200426 -2.2200383 -2.2200173 -2.2198904 -2.2198819 -2.2188674 -2.2188656 -1.4126157 -1.4125103 -1.4110536 -1.4104993 -1.4093653 -1.4089727 -0.4335919 -0.4173523 -0.0096568 0.0060061 0.0947347 0.1213698 0.1412076 0.1545448 0.1818949 0.1970781 0.2053382 0.2236844 0.2492170 0.2658754 0.3021521 0.3305162 0.3608946 0.3903870 0.5738546 0.6827845 0.6907461 0.7563199 0.7633672 0.8082158 0.9142734 0.9231045 1.0782168 1.1158673 1.1515250 1.1638135 1.2645813 1.3789660 1.4144074 1.4207479 1.4285400 1.4766208 1.4946076 1.5330246 1.5442432 1.6298118 1.6470527 1.6512405 1.6904417 1.7353483 1.7598635 1.7827052 1.7939035 1.8202778 1.8386417 1.8406027 1.9231523 1.9396999 1.9613577 1.9762583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 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) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1726.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1035.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 250.409 Mflops Seclr4(Backtransform (CPU)) : 0.020 470.241 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 2.4 K= 0.34615 0.42308 0.00000 737 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974742 -3.5968914 -3.5920303 -3.5914588 -3.5864850 -3.5863586 -3.4736696 -3.4736384 -2.2204978 -2.2204846 -2.2200919 -2.2200759 -2.2200608 -2.2200498 -2.2199031 -2.2198373 -2.2188983 -2.2188689 -1.4126680 -1.4125949 -1.4109253 -1.4105450 -1.4093322 -1.4090443 -0.4298133 -0.4165123 -0.0117140 -0.0043799 0.1292513 0.1317432 0.1332995 0.1565488 0.1846200 0.1856976 0.2030137 0.2187319 0.2512374 0.2656677 0.3088218 0.3159634 0.3557691 0.3633773 0.5679479 0.5902625 0.6643064 0.6949808 0.9245995 0.9357526 1.0070007 1.0273012 1.0512753 1.1000997 1.1267233 1.1276067 1.2079560 1.2458208 1.2622407 1.3258374 1.4465692 1.4509637 1.5152278 1.5273515 1.5893611 1.6107186 1.6533943 1.6596129 1.7241082 1.7420760 1.7838605 1.8063445 1.8467398 1.8735334 1.9436532 1.9605509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2416.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1575.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 503.427 Mflops Seclr4(Backtransform (CPU)) : 0.030 313.494 Mflops TIME HAMILT (CPU) = 1.3, HNS = 2.8, HORB = 0.0, DIAG = 1.3 K= 0.34615 0.42308 0.07143 738 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974744 -3.5968911 -3.5920305 -3.5914584 -3.5864844 -3.5863588 -3.4736696 -3.4736384 -2.2204996 -2.2204851 -2.2200945 -2.2200781 -2.2200684 -2.2200472 -2.2198959 -2.2198490 -2.2188867 -2.2188750 -1.4126675 -1.4125946 -1.4109262 -1.4105457 -1.4093317 -1.4090443 -0.4297472 -0.4165463 -0.0117060 -0.0042281 0.1251855 0.1312998 0.1366696 0.1565190 0.1842852 0.1861711 0.2031602 0.2187638 0.2512303 0.2656500 0.3081430 0.3160775 0.3563171 0.3643775 0.5678164 0.5924983 0.6659526 0.6998526 0.8847117 0.9629835 0.9858765 1.0397529 1.0568781 1.0964701 1.1117568 1.1459098 1.2078167 1.2441241 1.2688362 1.3455845 1.4451322 1.4504679 1.5129559 1.5286294 1.5878596 1.6136916 1.6549226 1.6583948 1.7261608 1.7299927 1.7759509 1.8126382 1.8411047 1.8676884 1.9476525 1.9596597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3020.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1066.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 311.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.0 K= 0.34615 0.42308 0.14286 739 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974748 -3.5968908 -3.5920307 -3.5914581 -3.5864844 -3.5863587 -3.4736696 -3.4736384 -2.2204966 -2.2204870 -2.2200905 -2.2200821 -2.2200690 -2.2200412 -2.2198784 -2.2198641 -2.2188796 -2.2188738 -1.4126658 -1.4125932 -1.4109290 -1.4105475 -1.4093302 -1.4090441 -0.4295598 -0.4166437 -0.0116828 -0.0037997 0.1195719 0.1296872 0.1407271 0.1564279 0.1837796 0.1870590 0.2035766 0.2188306 0.2512088 0.2655758 0.3063836 0.3163496 0.3577321 0.3671907 0.5679140 0.5990394 0.6720531 0.7123748 0.8421765 0.9264308 0.9978569 1.0387584 1.0635575 1.0911545 1.1270167 1.1463656 1.2184395 1.2422102 1.2935666 1.3884253 1.4411788 1.4495979 1.5085352 1.5296006 1.5869466 1.6151412 1.6518550 1.6620486 1.7018499 1.7337322 1.7594783 1.8125715 1.8345016 1.8611297 1.9473092 1.9580972 1.9780805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2426.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1255.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 356.857 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.622 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.34615 0.42308 0.21429 740 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974749 -3.5968905 -3.5920311 -3.5914580 -3.5864854 -3.5863583 -3.4736695 -3.4736385 -2.2204954 -2.2204750 -2.2200987 -2.2200816 -2.2200693 -2.2200420 -2.2198761 -2.2198647 -2.2188907 -2.2188705 -1.4126634 -1.4125913 -1.4109332 -1.4105501 -1.4093283 -1.4090441 -0.4292829 -0.4167908 -0.0116508 -0.0031710 0.1141848 0.1274104 0.1438515 0.1562790 0.1833325 0.1880640 0.2041928 0.2188679 0.2511739 0.2654867 0.3041028 0.3166798 0.3595198 0.3712533 0.5692685 0.6096681 0.6836321 0.7279598 0.8047655 0.8862709 0.9637910 1.0369068 1.0814121 1.0907670 1.1418726 1.1585266 1.2330985 1.2493565 1.3320484 1.4317292 1.4401406 1.4530886 1.5029759 1.5284007 1.5875633 1.6024132 1.6427618 1.6613788 1.6862663 1.7395925 1.7447715 1.7979797 1.8325218 1.8666567 1.9366847 1.9405824 1.9494187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1711.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 538.465 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.163 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.34615 0.42308 0.28571 741 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974746 -3.5968902 -3.5920310 -3.5914579 -3.5864849 -3.5863586 -3.4736694 -3.4736386 -2.2204863 -2.2204599 -2.2200711 -2.2200666 -2.2200511 -2.2200396 -2.2198826 -2.2198654 -2.2188690 -2.2188621 -1.4126607 -1.4125893 -1.4109375 -1.4105525 -1.4093258 -1.4090438 -0.4289662 -0.4169634 -0.0116173 -0.0024602 0.1095247 0.1249581 0.1459632 0.1561229 0.1829803 0.1890433 0.2048973 0.2188535 0.2511256 0.2653963 0.3018278 0.3170088 0.3612302 0.3757232 0.5727921 0.6240440 0.6995974 0.7361880 0.7807223 0.8513049 0.9258611 1.0023000 1.0896189 1.1111774 1.1575174 1.1795691 1.2368595 1.2814288 1.3726123 1.4277046 1.4519506 1.4916681 1.4979705 1.5266172 1.5708582 1.5912781 1.6201868 1.6553355 1.6947665 1.7242743 1.7546014 1.7912798 1.8335010 1.8554555 1.9068777 1.9239926 1.9348980 1.9669487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1883.742 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 542.289 Mflops Seclr4(Backtransform (CPU)) : 0.020 485.196 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.34615 0.42308 0.35714 742 MATRIX SIZE 710 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974745 -3.5968894 -3.5920313 -3.5914585 -3.5864841 -3.5863590 -3.4736693 -3.4736386 -2.2204846 -2.2204620 -2.2200699 -2.2200500 -2.2200462 -2.2200438 -2.2198840 -2.2198806 -2.2188686 -2.2188507 -1.4126584 -1.4125873 -1.4109414 -1.4105549 -1.4093238 -1.4090435 -0.4286710 -0.4171286 -0.0115882 -0.0018077 0.1059495 0.1228012 0.1471928 0.1560113 0.1827273 0.1898687 0.2055615 0.2187816 0.2510651 0.2653268 0.2999403 0.3172889 0.3625704 0.3796766 0.5785861 0.6410384 0.7107910 0.7299493 0.7768860 0.8295084 0.8929637 0.9647778 1.0908350 1.1165469 1.1898710 1.1916944 1.2450607 1.3246965 1.4004457 1.4209268 1.4649949 1.4742168 1.5190622 1.5421464 1.5572398 1.5823656 1.5959368 1.6584136 1.6964521 1.7204609 1.7625692 1.7979276 1.8121906 1.8399950 1.8790975 1.9053605 1.9143776 1.9500072 1.9820839 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) : 0.1 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) 70 Time for los (hamilt) : 0.1 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2365.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1314.426 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 508.810 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.732 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.34615 0.42308 0.42857 743 MATRIX SIZE 708 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5974750 -3.5968894 -3.5920313 -3.5914580 -3.5864838 -3.5863587 -3.4736692 -3.4736387 -2.2204691 -2.2204611 -2.2200653 -2.2200502 -2.2200358 -2.2200304 -2.2198898 -2.2198774 -2.2188588 -2.2188465 -1.4126567 -1.4125860 -1.4109441 -1.4105567 -1.4093223 -1.4090434 -0.4284610 -0.4172484 -0.0115696 -0.0013486 0.1037085 0.1213332 0.1477834 0.1559597 0.1825808 0.1904129 0.2060347 0.2187010 0.2510216 0.2652884 0.2987152 0.3174765 0.3634080 0.3823497 0.5849668 0.6573383 0.6988238 0.7389395 0.7727852 0.8219519 0.8788450 0.9286836 1.0918293 1.1167136 1.1975380 1.2075444 1.2693418 1.3671082 1.4084589 1.4133276 1.4406005 1.4933160 1.5168134 1.5260705 1.5541490 1.5945385 1.6062612 1.6591109 1.6980225 1.7161044 1.7631341 1.7888756 1.8030768 1.8324569 1.8479154 1.8855210 1.9115448 1.9542221 1.9564074 1.9945481 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) : 0.1 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) 70 Time for los (hamilt) : 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2365.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1364.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 482.850 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.732 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.34615 0.42308 0.50000 744 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974749 -3.5968894 -3.5920314 -3.5914580 -3.5864842 -3.5863580 -3.4736692 -3.4736387 -2.2204684 -2.2204603 -2.2200645 -2.2200471 -2.2200393 -2.2200263 -2.2198905 -2.2198848 -2.2188564 -2.2188487 -1.4126561 -1.4125857 -1.4109451 -1.4105573 -1.4093217 -1.4090436 -0.4283848 -0.4172926 -0.0115631 -0.0011833 0.1029459 0.1208136 0.1479500 0.1559462 0.1825331 0.1906035 0.2062087 0.2186655 0.2510045 0.2652727 0.2982904 0.3175430 0.3636931 0.3832881 0.5879984 0.6648952 0.6924112 0.7392716 0.7768821 0.8136202 0.8905190 0.9025258 1.0922197 1.1165329 1.1995584 1.2107046 1.2870561 1.3862060 1.4011536 1.4138323 1.4331686 1.4877381 1.5172998 1.5257383 1.5490958 1.5945334 1.6269233 1.6578550 1.7023734 1.7106562 1.7542298 1.7928609 1.7948682 1.8186478 1.8510474 1.8785083 1.9105208 1.9411887 1.9629653 1.9861421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1996.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.580 139.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 365.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.245 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 4.0 K= 0.34615 0.46154 0.00000 745 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973921 -3.5970989 -3.5918294 -3.5915414 -3.5864533 -3.5863893 -3.4736609 -3.4736452 -2.2204848 -2.2204762 -2.2200958 -2.2200785 -2.2200516 -2.2200412 -2.2199013 -2.2198406 -2.2188923 -2.2188599 -1.4126872 -1.4126506 -1.4108174 -1.4106216 -1.4092698 -1.4091209 -0.4248897 -0.4181363 -0.0128433 -0.0092147 0.1315016 0.1324682 0.1427067 0.1559223 0.1819707 0.1849198 0.2055776 0.2138553 0.2549710 0.2637619 0.3044133 0.3073404 0.3576229 0.3614985 0.5707939 0.5834352 0.6638187 0.6806053 0.9463161 0.9501591 0.9904990 1.0028507 1.0643254 1.0905002 1.1406690 1.1480509 1.2174142 1.2281762 1.3041997 1.3409213 1.4382482 1.4447535 1.4823375 1.5134673 1.5904058 1.6296224 1.6448937 1.6788576 1.7480433 1.7524343 1.7963273 1.8456988 1.8589307 1.8722254 1.9124353 1.9165102 1.9875651 1.9899751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1516.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 630.293 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.34615 0.46154 0.07143 746 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973929 -3.5970985 -3.5918294 -3.5915419 -3.5864530 -3.5863898 -3.4736609 -3.4736452 -2.2204879 -2.2204780 -2.2200964 -2.2200915 -2.2200654 -2.2200510 -2.2198911 -2.2198707 -2.2188815 -2.2188769 -1.4126869 -1.4126501 -1.4108183 -1.4106226 -1.4092696 -1.4091207 -0.4248473 -0.4181445 -0.0127993 -0.0090988 0.1294088 0.1316689 0.1442636 0.1561078 0.1820061 0.1849211 0.2056814 0.2138760 0.2549656 0.2637267 0.3039537 0.3073539 0.3582466 0.3623484 0.5710084 0.5848260 0.6666537 0.6850169 0.9038995 0.9454992 0.9991919 1.0366498 1.0572137 1.0884298 1.1241323 1.1501564 1.2217202 1.2454523 1.3096087 1.3502043 1.4376045 1.4449754 1.4807816 1.5125229 1.5921433 1.6328078 1.6435333 1.6761317 1.7383404 1.7538696 1.7922298 1.8342275 1.8492396 1.8807078 1.9122613 1.9215968 1.9777822 1.9973093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1052.679 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 257.954 Mflops Seclr4(Backtransform (CPU)) : 0.070 136.827 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 0.34615 0.46154 0.14286 747 MATRIX SIZE 710 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973927 -3.5970984 -3.5918291 -3.5915414 -3.5864524 -3.5863893 -3.4736609 -3.4736452 -2.2204871 -2.2204744 -2.2200862 -2.2200801 -2.2200608 -2.2200411 -2.2198733 -2.2198609 -2.2188744 -2.2188713 -1.4126851 -1.4126485 -1.4108206 -1.4106245 -1.4092684 -1.4091202 -0.4247263 -0.4181685 -0.0126729 -0.0087699 0.1251105 0.1295388 0.1470770 0.1565168 0.1820892 0.1849536 0.2059809 0.2139359 0.2549545 0.2636506 0.3027787 0.3073336 0.3599061 0.3647016 0.5722299 0.5891761 0.6753682 0.6968286 0.8605504 0.9030909 1.0136629 1.0455992 1.0617897 1.0960460 1.1220318 1.1402733 1.2435761 1.2628638 1.3279926 1.3784372 1.4360866 1.4457091 1.4772550 1.5096918 1.5965558 1.6393023 1.6405873 1.6654957 1.7147768 1.7534056 1.7827150 1.8115451 1.8404443 1.8925258 1.9154356 1.9263618 1.9630390 1.9993021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1443.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 511.977 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.597 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.34615 0.46154 0.21429 748 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973929 -3.5970984 -3.5918289 -3.5915415 -3.5864535 -3.5863889 -3.4736609 -3.4736452 -2.2204864 -2.2204746 -2.2200852 -2.2200772 -2.2200616 -2.2200420 -2.2198766 -2.2198644 -2.2188901 -2.2188680 -1.4126828 -1.4126465 -1.4108242 -1.4106274 -1.4092671 -1.4091200 -0.4245490 -0.4182067 -0.0124901 -0.0082894 0.1204557 0.1266807 0.1495880 0.1568854 0.1821924 0.1850378 0.2064353 0.2140074 0.2549283 0.2635343 0.3012510 0.3072243 0.3620753 0.3679970 0.5755779 0.5969628 0.6894709 0.7129134 0.8212936 0.8626342 0.9807875 1.0183883 1.0965857 1.1012334 1.1416412 1.1558432 1.2612551 1.2739330 1.3596065 1.4181980 1.4349032 1.4499500 1.4736298 1.5056013 1.5998178 1.6286129 1.6413002 1.6485938 1.6929977 1.7435135 1.7779450 1.7946919 1.8417149 1.8982205 1.9147135 1.9303968 1.9384454 1.9859441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2436.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1179.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 278.496 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.036 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.34615 0.46154 0.28571 749 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973926 -3.5970986 -3.5918296 -3.5915418 -3.5864539 -3.5863896 -3.4736608 -3.4736453 -2.2204851 -2.2204620 -2.2200806 -2.2200728 -2.2200602 -2.2200469 -2.2198848 -2.2198752 -2.2188742 -2.2188687 -1.4126803 -1.4126444 -1.4108281 -1.4106303 -1.4092655 -1.4091195 -0.4243474 -0.4182542 -0.0122865 -0.0077488 0.1162381 0.1237284 0.1514358 0.1570832 0.1822768 0.1851818 0.2069601 0.2140827 0.2548842 0.2634191 0.2997001 0.3070586 0.3642134 0.3714926 0.5818518 0.6084185 0.7066119 0.7276259 0.7905122 0.8282723 0.9420813 0.9811495 1.1007459 1.1126992 1.1725402 1.1945231 1.2706836 1.2888999 1.3920461 1.4296975 1.4485690 1.4697845 1.4802033 1.5025325 1.5859109 1.6044931 1.6161449 1.6545383 1.6887280 1.7309267 1.7718857 1.7974312 1.8481624 1.8773740 1.8963120 1.9120712 1.9319846 1.9627511 1.9876705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 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) 70 Time for los (hamilt) : 0.1 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2013.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1575.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 488.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.440 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.34615 0.46154 0.35714 750 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973926 -3.5970984 -3.5918302 -3.5915413 -3.5864526 -3.5863898 -3.4736608 -3.4736453 -2.2204829 -2.2204640 -2.2200676 -2.2200621 -2.2200544 -2.2200347 -2.2198865 -2.2198839 -2.2188699 -2.2188522 -1.4126779 -1.4126423 -1.4108317 -1.4106331 -1.4092642 -1.4091188 -0.4241607 -0.4183012 -0.0121007 -0.0072540 0.1129232 0.1212164 0.1526195 0.1571322 0.1823361 0.1853543 0.2074606 0.2141506 0.2548344 0.2633319 0.2984014 0.3068916 0.3659312 0.3744801 0.5908244 0.6227615 0.7170504 0.7314095 0.7776777 0.8095343 0.9054749 0.9428986 1.1014585 1.1145357 1.2133938 1.2222611 1.2785949 1.3154406 1.4081432 1.4258567 1.4583675 1.4737953 1.5028228 1.5260781 1.5564811 1.5675557 1.6126058 1.6617880 1.6919409 1.7206709 1.7739117 1.8021954 1.8232036 1.8614692 1.8640241 1.8865387 1.9300207 1.9596003 1.9879831 1.9935036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1437.702 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.300 145.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.589 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 3.6 K= 0.34615 0.46154 0.42857 751 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5973924 -3.5970974 -3.5918308 -3.5915411 -3.5864525 -3.5863893 -3.4736607 -3.4736453 -2.2204673 -2.2204627 -2.2200768 -2.2200562 -2.2200439 -2.2200408 -2.2198858 -2.2198812 -2.2188628 -2.2188532 -1.4126762 -1.4126410 -1.4108342 -1.4106349 -1.4092630 -1.4091184 -0.4240280 -0.4183366 -0.0119708 -0.0069066 0.1108163 0.1195428 0.1532485 0.1571172 0.1823664 0.1854976 0.2078222 0.2141914 0.2547989 0.2632761 0.2975456 0.3067669 0.3670186 0.3764478 0.6002079 0.6370067 0.7065523 0.7288540 0.7830389 0.8140670 0.8781185 0.9075829 1.1020574 1.1145929 1.2360391 1.2393754 1.2962609 1.3486712 1.4119943 1.4181358 1.4449919 1.4868280 1.5034981 1.5127150 1.5540191 1.5848794 1.6117390 1.6681577 1.6936050 1.7127628 1.7704251 1.7898038 1.7988079 1.8228892 1.8672454 1.8824278 1.9299440 1.9554847 1.9762244 1.9854044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1084.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 407.876 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.497 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.34615 0.46154 0.50000 752 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5973929 -3.5970975 -3.5918307 -3.5915413 -3.5864523 -3.5863888 -3.4736607 -3.4736453 -2.2204679 -2.2204632 -2.2200717 -2.2200712 -2.2200451 -2.2200303 -2.2198920 -2.2198773 -2.2188566 -2.2188501 -1.4126757 -1.4126404 -1.4108350 -1.4106356 -1.4092626 -1.4091184 -0.4239802 -0.4183498 -0.0119247 -0.0067819 0.1100943 0.1189565 0.1534405 0.1571050 0.1823710 0.1855490 0.2079568 0.2142062 0.2547857 0.2632573 0.2972483 0.3067218 0.3673870 0.3771277 0.6046637 0.6438227 0.6996731 0.7235971 0.7935082 0.8163588 0.8746203 0.8850041 1.1022947 1.1145246 1.2400696 1.2455664 1.3112096 1.3665548 1.4089403 1.4123135 1.4409816 1.4860457 1.4926086 1.5038096 1.5640399 1.6052364 1.6115032 1.6710366 1.6938966 1.7078847 1.7551937 1.7813964 1.7951239 1.8158546 1.8635897 1.8867712 1.9317700 1.9474046 1.9760336 1.9803998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1310.935 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 440.915 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.023 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.34615 0.50000 0.00000 753 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5972662 -3.5972662 -3.5916663 -3.5916663 -3.5864212 -3.5864212 -3.4736528 -3.4736528 -2.2204839 -2.2204839 -2.2200986 -2.2200986 -2.2200598 -2.2200598 -2.2198789 -2.2198789 -2.2188952 -2.2188952 -1.4126820 -1.4126820 -1.4107145 -1.4107145 -1.4091979 -1.4091979 -0.4209473 -0.4209473 -0.0120596 -0.0120596 0.1324243 0.1324243 0.1508052 0.1508052 0.1829814 0.1829814 0.2093100 0.2093100 0.2597950 0.2597950 0.3035005 0.3035005 0.3595642 0.3595642 0.5764109 0.5764109 0.6697714 0.6697714 0.9603220 0.9603220 0.9836238 0.9836238 1.0776359 1.0776359 1.1518102 1.1518102 1.2188067 1.2188067 1.3401303 1.3401303 1.4335432 1.4335432 1.4849207 1.4849207 1.6084027 1.6084027 1.6743792 1.6743792 1.7528771 1.7528771 1.8391810 1.8391810 1.8655290 1.8655290 1.8995569 1.8995569 1.9736087 1.9736087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2426.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1733.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 505.548 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.34615 0.50000 0.07143 754 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972667 -3.5972667 -3.5916662 -3.5916662 -3.5864211 -3.5864211 -3.4736527 -3.4736527 -2.2204831 -2.2204831 -2.2200910 -2.2200910 -2.2200606 -2.2200606 -2.2198725 -2.2198725 -2.2188797 -2.2188797 -1.4126813 -1.4126813 -1.4107153 -1.4107153 -1.4091974 -1.4091974 -0.4209296 -0.4209296 -0.0119793 -0.0119793 0.1312171 0.1312171 0.1514640 0.1514640 0.1829596 0.1829596 0.2093610 0.2093610 0.2597806 0.2597806 0.3033000 0.3033000 0.3602918 0.3602918 0.5771105 0.5771105 0.6735327 0.6735327 0.9244243 0.9244243 1.0176708 1.0176708 1.0728581 1.0728581 1.1400175 1.1400175 1.2359090 1.2359090 1.3453026 1.3453026 1.4339459 1.4339459 1.4832182 1.4832182 1.6111156 1.6111156 1.6716787 1.6716787 1.7486033 1.7486033 1.8279075 1.8279075 1.8665486 1.8665486 1.9036950 1.9036950 1.9730120 1.9730120 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) : 0.1 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) 70 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1971.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1613.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 290.303 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.201 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.9 K= 0.34615 0.50000 0.14286 755 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972666 -3.5972666 -3.5916651 -3.5916651 -3.5864205 -3.5864205 -3.4736527 -3.4736527 -2.2204781 -2.2204781 -2.2200810 -2.2200810 -2.2200494 -2.2200494 -2.2198612 -2.2198612 -2.2188716 -2.2188716 -1.4126796 -1.4126796 -1.4107172 -1.4107172 -1.4091966 -1.4091966 -0.4208799 -0.4208799 -0.0117517 -0.0117517 0.1282311 0.1282311 0.1529125 0.1529125 0.1829158 0.1829158 0.2095182 0.2095182 0.2597425 0.2597425 0.3027527 0.3027527 0.3622630 0.3622630 0.5796914 0.5796914 0.6841358 0.6841358 0.8809768 0.8809768 1.0300612 1.0300612 1.0812086 1.0812086 1.1298503 1.1298503 1.2621526 1.2621526 1.3630598 1.3630598 1.4355001 1.4355001 1.4788850 1.4788850 1.6178983 1.6178983 1.6622456 1.6622456 1.7349119 1.7349119 1.8085466 1.8085466 1.8689552 1.8689552 1.9123971 1.9123971 1.9684482 1.9684482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1265.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 404.476 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.023 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.34615 0.50000 0.21429 756 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972670 -3.5972670 -3.5916656 -3.5916656 -3.5864217 -3.5864217 -3.4736527 -3.4736527 -2.2204822 -2.2204822 -2.2200900 -2.2200900 -2.2200479 -2.2200479 -2.2198775 -2.2198775 -2.2188900 -2.2188900 -1.4126775 -1.4126775 -1.4107205 -1.4107205 -1.4091962 -1.4091962 -0.4208091 -0.4208091 -0.0114212 -0.0114212 0.1245421 0.1245421 0.1543707 0.1543707 0.1828611 0.1828611 0.2097504 0.2097504 0.2596712 0.2596712 0.3019829 0.3019829 0.3649273 0.3649273 0.5851131 0.5851131 0.6997025 0.6997025 0.8408029 0.8408029 0.9992250 0.9992250 1.1045676 1.1045676 1.1455459 1.1455459 1.2800040 1.2800040 1.3930026 1.3930026 1.4401327 1.4401327 1.4741282 1.4741282 1.6224885 1.6224885 1.6441903 1.6441903 1.7174841 1.7174841 1.7962979 1.7962979 1.8721669 1.8721669 1.9201871 1.9201871 1.9513748 1.9513748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1255.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 397.808 Mflops Seclr4(Backtransform (CPU)) : 0.020 497.051 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.34615 0.50000 0.28571 757 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972668 -3.5972668 -3.5916655 -3.5916655 -3.5864216 -3.5864216 -3.4736527 -3.4736527 -2.2204801 -2.2204801 -2.2200716 -2.2200716 -2.2200447 -2.2200447 -2.2198733 -2.2198733 -2.2188766 -2.2188766 -1.4126750 -1.4126750 -1.4107239 -1.4107239 -1.4091950 -1.4091950 -0.4207299 -0.4207299 -0.0110493 -0.0110493 0.1209602 0.1209602 0.1554794 0.1554794 0.1828254 0.1828254 0.2100399 0.2100399 0.2596030 0.2596030 0.3011658 0.3011658 0.3676537 0.3676537 0.5939645 0.5939645 0.7165897 0.7165897 0.8074862 0.8074862 0.9607905 0.9607905 1.1087210 1.1087210 1.1869707 1.1869707 1.2913696 1.2913696 1.4174696 1.4174696 1.4521266 1.4521266 1.4777880 1.4777880 1.5966056 1.5966056 1.6408398 1.6408398 1.7078451 1.7078451 1.7914539 1.7914539 1.8743077 1.8743077 1.8954717 1.8954717 1.9436865 1.9436865 1.9945896 1.9945896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1019.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 347.103 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.226 Mflops TIME HAMILT (CPU) = 1.1, HNS = 3.3, HORB = 0.0, DIAG = 1.9 K= 0.34615 0.50000 0.35714 758 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972667 -3.5972667 -3.5916664 -3.5916664 -3.5864215 -3.5864215 -3.4736527 -3.4736527 -2.2204664 -2.2204664 -2.2200791 -2.2200791 -2.2200535 -2.2200535 -2.2198885 -2.2198885 -2.2188665 -2.2188665 -1.4126730 -1.4126730 -1.4107271 -1.4107271 -1.4091941 -1.4091941 -0.4206583 -0.4206583 -0.0107109 -0.0107109 0.1180323 0.1180323 0.1561808 0.1561808 0.1828073 0.1828073 0.2103223 0.2103223 0.2595344 0.2595344 0.3004507 0.3004507 0.3699072 0.3699072 0.6057279 0.6057279 0.7250698 0.7250698 0.7907229 0.7907229 0.9227949 0.9227949 1.1094064 1.1094064 1.2267803 1.2267803 1.3039873 1.3039873 1.4238705 1.4238705 1.4550337 1.4550337 1.5075907 1.5075907 1.5584925 1.5584925 1.6448077 1.6448077 1.7056320 1.7056320 1.7903900 1.7903900 1.8418436 1.8418436 1.8768095 1.8768095 1.9540925 1.9540925 1.9796866 1.9796866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2406.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1336.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 601.574 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.270 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.8, HORB = 0.0, DIAG = 1.1 K= 0.34615 0.50000 0.42857 759 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5972664 -3.5972664 -3.5916663 -3.5916663 -3.5864209 -3.5864209 -3.4736527 -3.4736527 -2.2204646 -2.2204646 -2.2200758 -2.2200758 -2.2200424 -2.2200424 -2.2198857 -2.2198857 -2.2188585 -2.2188585 -1.4126714 -1.4126714 -1.4107291 -1.4107291 -1.4091933 -1.4091933 -0.4206085 -0.4206085 -0.0104733 -0.0104733 0.1161303 0.1161303 0.1565441 0.1565441 0.1828065 0.1828065 0.2105287 0.2105287 0.2594931 0.2594931 0.2999704 0.2999704 0.3713571 0.3713571 0.6177103 0.6177103 0.7169113 0.7169113 0.7988098 0.7988098 0.8897870 0.8897870 1.1096557 1.1096557 1.2509703 1.2509703 1.3243886 1.3243886 1.4210707 1.4210707 1.4556246 1.4556246 1.5024593 1.5024593 1.5657355 1.5657355 1.6470316 1.6470316 1.7049121 1.7049121 1.7817669 1.7817669 1.8064199 1.8064199 1.8750204 1.8750204 1.9604359 1.9604359 1.9716932 1.9716932 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) : 0.1 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2345.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1256.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 347.551 Mflops Seclr4(Backtransform (CPU)) : 0.160 60.747 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.34615 0.50000 0.50000 760 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5972656 -3.5972656 -3.5916659 -3.5916659 -3.5864198 -3.5864198 -3.4736527 -3.4736527 -2.2204655 -2.2204655 -2.2200614 -2.2200614 -2.2200259 -2.2200259 -2.2198772 -2.2198772 -2.2188436 -2.2188436 -1.4126706 -1.4126706 -1.4107300 -1.4107300 -1.4091926 -1.4091926 -0.4205905 -0.4205905 -0.0103870 -0.0103870 0.1154717 0.1154717 0.1566524 0.1566524 0.1828135 0.1828135 0.2106125 0.2106125 0.2594803 0.2594803 0.2998013 0.2998013 0.3718598 0.3718598 0.6234425 0.6234425 0.7102306 0.7102306 0.8089361 0.8089361 0.8735360 0.8735360 1.1097336 1.1097336 1.2576930 1.2576930 1.3384630 1.3384630 1.4163491 1.4163491 1.4582371 1.4582371 1.4864581 1.4864581 1.5834338 1.5834338 1.6478986 1.6478986 1.7031946 1.7031946 1.7668923 1.7668923 1.8028842 1.8028842 1.8737771 1.8737771 1.9590341 1.9590341 1.9728926 1.9728926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2005.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1569.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 414.878 Mflops Seclr4(Backtransform (CPU)) : 0.020 468.923 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.38462 0.38462 0.00000 761 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5975597 -3.5969006 -3.5920234 -3.5913754 -3.5864919 -3.5863505 -3.4736712 -3.4736358 -2.2205179 -2.2204597 -2.2201028 -2.2200650 -2.2200548 -2.2200447 -2.2199026 -2.2198257 -2.2188908 -2.2188720 -1.4126809 -1.4126007 -1.4109426 -1.4104987 -1.4093750 -1.4090379 -0.4299525 -0.4148673 -0.0127454 -0.0042130 0.1293575 0.1325349 0.1328649 0.1593916 0.1864791 0.1882563 0.1964032 0.2184921 0.2499746 0.2667548 0.3070095 0.3167161 0.3528366 0.3624524 0.5639882 0.5912124 0.6561759 0.6928385 0.9215943 0.9358271 1.0377633 1.0432222 1.0635949 1.0775980 1.1181941 1.1509017 1.1812433 1.2418262 1.2474468 1.3182444 1.4649936 1.4908496 1.5156705 1.5300489 1.5992697 1.6257088 1.6280367 1.7054424 1.7096872 1.7256237 1.7450307 1.7822647 1.8463056 1.8714515 1.9505432 1.9981776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1996.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1239.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 368.641 Mflops Seclr4(Backtransform (CPU)) : 0.020 467.607 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.38462 0.38462 0.07143 762 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975595 -3.5969000 -3.5920228 -3.5913763 -3.5864926 -3.5863500 -3.4736712 -3.4736359 -2.2204961 -2.2204581 -2.2200914 -2.2200699 -2.2200666 -2.2200451 -2.2198967 -2.2198362 -2.2188779 -2.2188651 -1.4126805 -1.4126000 -1.4109437 -1.4104993 -1.4093746 -1.4090378 -0.4298812 -0.4149092 -0.0127244 -0.0040171 0.1249584 0.1320380 0.1366669 0.1592178 0.1858429 0.1890756 0.1965623 0.2185421 0.2499497 0.2667325 0.3062333 0.3167592 0.3532932 0.3634722 0.5640654 0.5942752 0.6570910 0.6977420 0.8825579 0.9711933 1.0127786 1.0160943 1.0791709 1.1027354 1.1129716 1.1619744 1.1802001 1.2352530 1.2502286 1.3410146 1.4647191 1.4901240 1.5155687 1.5263234 1.5973047 1.6244905 1.6344853 1.6964824 1.7096951 1.7282800 1.7408573 1.7879594 1.8361259 1.8658551 1.9522093 1.9932565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1718.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1569.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 506.588 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.840 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.38462 0.38462 0.14286 763 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975596 -3.5968997 -3.5920228 -3.5913759 -3.5864926 -3.5863502 -3.4736711 -3.4736359 -2.2204951 -2.2204586 -2.2200878 -2.2200745 -2.2200639 -2.2200282 -2.2198937 -2.2198629 -2.2188902 -2.2188748 -1.4126786 -1.4125987 -1.4109466 -1.4105012 -1.4093734 -1.4090378 -0.4296786 -0.4150304 -0.0126662 -0.0034628 0.1190439 0.1306447 0.1408934 0.1587456 0.1849198 0.1905266 0.1969971 0.2186509 0.2498591 0.2667286 0.3041711 0.3168816 0.3544633 0.3663170 0.5646060 0.6032710 0.6612186 0.7103092 0.8397742 0.9605130 0.9684860 1.0366118 1.0716880 1.1115169 1.1306762 1.1778683 1.1938651 1.2198522 1.2748844 1.3867048 1.4639889 1.4877784 1.5149570 1.5179223 1.5955563 1.6119259 1.6536418 1.6801235 1.6990484 1.7328969 1.7369126 1.8007032 1.8215442 1.8470754 1.9446859 1.9692783 1.9951933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2013.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1575.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.130 117.019 Mflops Seclr4(Backtransform (CPU)) : 0.050 190.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 4.5 K= 0.38462 0.38462 0.21429 764 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975594 -3.5968997 -3.5920237 -3.5913761 -3.5864936 -3.5863496 -3.4736711 -3.4736360 -2.2204965 -2.2204625 -2.2200998 -2.2200808 -2.2200688 -2.2200308 -2.2198731 -2.2198667 -2.2188944 -2.2188649 -1.4126761 -1.4125970 -1.4109510 -1.4105037 -1.4093712 -1.4090380 -0.4293781 -0.4152125 -0.0125809 -0.0026459 0.1133642 0.1286375 0.1440989 0.1581201 0.1841362 0.1920970 0.1976077 0.2187267 0.2497235 0.2667279 0.3014541 0.3170688 0.3559319 0.3704017 0.5664166 0.6176221 0.6702053 0.7258121 0.8021498 0.9238439 0.9241419 1.0402358 1.0836725 1.1159092 1.1493796 1.1753904 1.2106381 1.2396009 1.3125909 1.4396363 1.4629717 1.4833474 1.5099514 1.5132093 1.5858590 1.5956345 1.6540430 1.6742243 1.6945966 1.7278027 1.7389669 1.8120620 1.8150957 1.8283228 1.9231693 1.9313559 1.9794377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 992.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 302.108 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.954 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 0.38462 0.38462 0.28571 765 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975605 -3.5968995 -3.5920237 -3.5913769 -3.5864931 -3.5863505 -3.4736710 -3.4736361 -2.2204954 -2.2204670 -2.2200912 -2.2200882 -2.2200596 -2.2200505 -2.2198881 -2.2198785 -2.2188869 -2.2188791 -1.4126738 -1.4125949 -1.4109555 -1.4105066 -1.4093688 -1.4090383 -0.4290348 -0.4154254 -0.0124889 -0.0017182 0.1084303 0.1264151 0.1462333 0.1575222 0.1835381 0.1936082 0.1982521 0.2187172 0.2495683 0.2667274 0.2987323 0.3172894 0.3573154 0.3748779 0.5703682 0.6362974 0.6841844 0.7328680 0.7788983 0.8813429 0.8904370 1.0025362 1.1168411 1.1303134 1.1608540 1.1733058 1.2122062 1.2889998 1.3569063 1.4593969 1.4768844 1.4959098 1.5060893 1.5099208 1.5478837 1.5968364 1.6243825 1.6834919 1.6950938 1.7287481 1.7363205 1.8075491 1.8213553 1.8238709 1.8804501 1.9163247 1.9587327 1.9603795 1.9978066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1516.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 466.659 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.679 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.38462 0.38462 0.35714 766 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975603 -3.5968989 -3.5920241 -3.5913769 -3.5864928 -3.5863507 -3.4736708 -3.4736362 -2.2204892 -2.2204693 -2.2200912 -2.2200553 -2.2200491 -2.2200486 -2.2198889 -2.2198851 -2.2188742 -2.2188566 -1.4126711 -1.4125929 -1.4109597 -1.4105089 -1.4093666 -1.4090380 -0.4287141 -0.4156280 -0.0124042 -0.0008607 0.1046286 0.1244123 0.1474515 0.1570869 0.1831324 0.1948830 0.1988245 0.2186312 0.2494181 0.2667305 0.2964817 0.3174965 0.3583990 0.3788321 0.5765853 0.6574498 0.7009132 0.7189712 0.7786935 0.8431735 0.8678393 0.9637749 1.1205952 1.1575050 1.1677461 1.1717976 1.2312820 1.3391521 1.3998614 1.4496848 1.4700226 1.5046495 1.5080795 1.5097088 1.5508674 1.5907516 1.5984827 1.6760241 1.6970479 1.7176760 1.7599644 1.7992831 1.8083798 1.8260264 1.8693775 1.8795653 1.9297331 1.9388163 1.9787390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.1 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2406.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 949.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 318.714 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.270 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.38462 0.38462 0.42857 767 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975602 -3.5968988 -3.5920238 -3.5913767 -3.5864921 -3.5863505 -3.4736708 -3.4736362 -2.2204876 -2.2204661 -2.2200904 -2.2200581 -2.2200508 -2.2200360 -2.2198937 -2.2198831 -2.2188845 -2.2188546 -1.4126693 -1.4125914 -1.4109625 -1.4105105 -1.4093653 -1.4090382 -0.4284856 -0.4157746 -0.0123455 -0.0002540 0.1022363 0.1230258 0.1480147 0.1568501 0.1828982 0.1957370 0.1992110 0.2185297 0.2493126 0.2667361 0.2950317 0.3176450 0.3590756 0.3815069 0.5833622 0.6770363 0.6955221 0.7278198 0.7718831 0.8134074 0.8689551 0.9268951 1.1224182 1.1665664 1.1707849 1.1716086 1.2656882 1.3816096 1.4282794 1.4313458 1.4643995 1.4916539 1.4963148 1.5169093 1.5512432 1.6001139 1.6021359 1.6602999 1.7000260 1.7131831 1.7636628 1.7987818 1.8101226 1.8266811 1.8299223 1.8594860 1.9299216 1.9368448 1.9597513 1.9880815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1310.935 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 470.592 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.226 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.38462 0.38462 0.50000 768 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5975610 -3.5968993 -3.5920240 -3.5913773 -3.5864922 -3.5863497 -3.4736708 -3.4736363 -2.2204973 -2.2204853 -2.2201013 -2.2200661 -2.2200584 -2.2200425 -2.2198988 -2.2198763 -2.2188781 -2.2188676 -1.4126689 -1.4125909 -1.4109636 -1.4105114 -1.4093648 -1.4090383 -0.4284029 -0.4158285 -0.0123249 -0.0000354 0.1014199 0.1225296 0.1481678 0.1567746 0.1828203 0.1960394 0.1993505 0.2184826 0.2492699 0.2667315 0.2945319 0.3176955 0.3593023 0.3824439 0.5865855 0.6860684 0.6883683 0.7485151 0.7539699 0.8009880 0.8860817 0.9000171 1.1230448 1.1681973 1.1705374 1.1727581 1.2859835 1.3892553 1.4277619 1.4428547 1.4615966 1.4850069 1.4895625 1.5240793 1.5366850 1.6010172 1.6218902 1.6502983 1.7074778 1.7082809 1.7550049 1.8007815 1.8159127 1.8223206 1.8259956 1.8397101 1.9378922 1.9463413 1.9519489 1.9636021 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) : 0.1 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1946.681 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1523.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 295.698 Mflops Seclr4(Backtransform (CPU)) : 0.020 465.961 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.38462 0.42308 0.00000 769 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975614 -3.5971161 -3.5918146 -3.5913769 -3.5864685 -3.5863725 -3.4736639 -3.4736400 -2.2204559 -2.2204403 -2.2201000 -2.2200633 -2.2200590 -2.2200261 -2.2198950 -2.2198312 -2.2188825 -2.2188594 -1.4127212 -1.4126683 -1.4108458 -1.4105308 -1.4093509 -1.4091087 -0.4249571 -0.4146499 -0.0154473 -0.0097227 0.1321431 0.1336422 0.1426976 0.1643011 0.1838972 0.1872258 0.1957895 0.2134016 0.2518536 0.2668698 0.2997843 0.3054501 0.3531665 0.3600990 0.5635277 0.5864504 0.6464791 0.6755978 0.9414749 0.9502463 1.0247289 1.0454808 1.0580153 1.0885636 1.1401578 1.1472671 1.2085749 1.2234784 1.2740089 1.3256353 1.4599917 1.4815008 1.5323186 1.5325092 1.5994005 1.6057931 1.6570164 1.6965039 1.7215219 1.7409038 1.7802901 1.7866794 1.8578240 1.8755689 1.9188586 1.9648091 1.9726757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1963.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1218.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 453.068 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.406 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.9, HORB = 0.0, DIAG = 1.4 K= 0.38462 0.42308 0.07143 770 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975616 -3.5971161 -3.5918146 -3.5913779 -3.5864684 -3.5863724 -3.4736639 -3.4736401 -2.2204692 -2.2204451 -2.2200968 -2.2200814 -2.2200674 -2.2200322 -2.2198866 -2.2198354 -2.2188726 -2.2188584 -1.4127210 -1.4126678 -1.4108468 -1.4105314 -1.4093505 -1.4091085 -0.4249034 -0.4146739 -0.0153831 -0.0095376 0.1297247 0.1330791 0.1445188 0.1640612 0.1838374 0.1874219 0.1959756 0.2134237 0.2518094 0.2668594 0.2991285 0.3054071 0.3536314 0.3609495 0.5640264 0.5891937 0.6481575 0.6801490 0.8999837 0.9754622 1.0047902 1.0335808 1.0690209 1.1059463 1.1312417 1.1638104 1.2041430 1.2299200 1.2795415 1.3387380 1.4596985 1.4812423 1.5301585 1.5335494 1.5929829 1.6062953 1.6622274 1.6921936 1.7195030 1.7431808 1.7677705 1.8005634 1.8438957 1.8662628 1.9238975 1.9620118 1.9706180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 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) 70 Time for los (hamilt) : 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1980.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1113.753 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 252.767 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.176 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.3 K= 0.38462 0.42308 0.14286 771 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975616 -3.5971161 -3.5918144 -3.5913788 -3.5864685 -3.5863720 -3.4736639 -3.4736401 -2.2204701 -2.2204460 -2.2200951 -2.2200871 -2.2200683 -2.2200400 -2.2198661 -2.2198549 -2.2188828 -2.2188636 -1.4127195 -1.4126661 -1.4108495 -1.4105334 -1.4093497 -1.4091085 -0.4247509 -0.4147433 -0.0152031 -0.0090125 0.1249344 0.1315190 0.1476445 0.1633940 0.1836774 0.1879505 0.1964855 0.2134736 0.2516915 0.2668318 0.2974041 0.3052768 0.3548523 0.3632975 0.5658888 0.5972615 0.6540657 0.6922078 0.8560413 0.9403954 0.9814279 1.0542548 1.0577798 1.1323595 1.1398967 1.1840585 1.2080192 1.2368545 1.2972852 1.3734067 1.4587466 1.4806157 1.5272996 1.5327923 1.5832613 1.6014229 1.6717548 1.6758698 1.7191405 1.7431165 1.7592138 1.8119606 1.8222829 1.8510638 1.9203704 1.9548943 1.9606226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2013.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1575.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 366.128 Mflops Seclr4(Backtransform (CPU)) : 0.020 482.951 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.38462 0.42308 0.21429 772 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975622 -3.5971162 -3.5918144 -3.5913792 -3.5864697 -3.5863720 -3.4736638 -3.4736402 -2.2204707 -2.2204491 -2.2201025 -2.2200875 -2.2200774 -2.2200450 -2.2198812 -2.2198705 -2.2188907 -2.2188627 -1.4127170 -1.4126639 -1.4108534 -1.4105362 -1.4093484 -1.4091087 -0.4245254 -0.4148487 -0.0149397 -0.0082418 0.1198160 0.1292904 0.1503832 0.1624355 0.1834916 0.1886759 0.1972075 0.2135001 0.2515076 0.2668045 0.2951257 0.3050694 0.3564073 0.3665846 0.5699564 0.6102053 0.6651222 0.7084351 0.8161233 0.8989597 0.9396940 1.0197220 1.1039859 1.1402409 1.1683949 1.1898124 1.2320165 1.2469487 1.3282251 1.4204168 1.4568062 1.4801339 1.5238121 1.5296916 1.5754938 1.5885267 1.6448271 1.6777961 1.7234655 1.7350791 1.7574974 1.8082468 1.8120246 1.8514071 1.9114259 1.9220800 1.9487964 1.9909280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3020.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1342.471 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 469.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 482.951 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.38462 0.42308 0.28571 773 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975620 -3.5971161 -3.5918150 -3.5913786 -3.5864695 -3.5863727 -3.4736638 -3.4736402 -2.2204678 -2.2204498 -2.2200868 -2.2200775 -2.2200671 -2.2200391 -2.2198823 -2.2198803 -2.2188738 -2.2188722 -1.4127138 -1.4126616 -1.4108576 -1.4105390 -1.4093468 -1.4091087 -0.4242678 -0.4149732 -0.0146419 -0.0073660 0.1151840 0.1268481 0.1524231 0.1613767 0.1833290 0.1894373 0.1979847 0.2134878 0.2512907 0.2667877 0.2928373 0.3048265 0.3579142 0.3700756 0.5769407 0.6272249 0.6809712 0.7228400 0.7847160 0.8606631 0.8995749 0.9795700 1.1410894 1.1498466 1.1876446 1.1958440 1.2413476 1.2852537 1.3680689 1.4528859 1.4712865 1.4821733 1.5182532 1.5250836 1.5633432 1.5735438 1.6084934 1.6774899 1.7133549 1.7266599 1.7673899 1.8031035 1.8186253 1.8439552 1.8884034 1.9002368 1.9353495 1.9426395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1075.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 297.176 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.054 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.38462 0.42308 0.35714 774 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975627 -3.5971161 -3.5918160 -3.5913787 -3.5864692 -3.5863733 -3.4736637 -3.4736403 -2.2204684 -2.2204577 -2.2200929 -2.2200737 -2.2200653 -2.2200431 -2.2198925 -2.2198887 -2.2188692 -2.2188580 -1.4127112 -1.4126595 -1.4108616 -1.4105417 -1.4093453 -1.4091086 -0.4240282 -0.4150925 -0.0143707 -0.0065588 0.1115346 0.1246685 0.1537838 0.1604169 0.1832085 0.1900940 0.1986805 0.2134371 0.2510820 0.2667708 0.2909513 0.3045984 0.3591036 0.3730554 0.5866343 0.6467765 0.6991643 0.7218896 0.7724967 0.8299600 0.8656394 0.9398586 1.1455085 1.1679481 1.2039679 1.2076613 1.2557046 1.3330051 1.4075066 1.4439250 1.4814487 1.5050694 1.5212159 1.5271551 1.5412724 1.5707322 1.5722171 1.6719143 1.6961573 1.7210807 1.7837613 1.8000181 1.8132131 1.8295950 1.8583215 1.8884172 1.9155830 1.9360882 1.9829767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2396.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1239.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 465.276 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.589 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.38462 0.42308 0.42857 775 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975627 -3.5971155 -3.5918159 -3.5913789 -3.5864679 -3.5863726 -3.4736637 -3.4736403 -2.2204693 -2.2204589 -2.2200889 -2.2200667 -2.2200434 -2.2200347 -2.2198929 -2.2198775 -2.2188592 -2.2188420 -1.4127094 -1.4126578 -1.4108641 -1.4105434 -1.4093441 -1.4091083 -0.4238578 -0.4151790 -0.0141797 -0.0059883 0.1092085 0.1231691 0.1545652 0.1597420 0.1831386 0.1905419 0.1991653 0.2133869 0.2509318 0.2667627 0.2897362 0.3044379 0.3598579 0.3750266 0.5967384 0.6652440 0.7000363 0.7257734 0.7667305 0.8111717 0.8511254 0.9031377 1.1472815 1.1714742 1.2095627 1.2181414 1.2874539 1.3784550 1.4239048 1.4348962 1.4786214 1.4999405 1.5144159 1.5255398 1.5431075 1.5699358 1.5756261 1.6628846 1.6872208 1.7172056 1.7594604 1.8036843 1.8103487 1.8215458 1.8412950 1.8799106 1.9177728 1.9437456 1.9660042 1.9996442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.730 131.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 397.679 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.665 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 4.0 K= 0.38462 0.42308 0.50000 776 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975625 -3.5971153 -3.5918155 -3.5913790 -3.5864681 -3.5863719 -3.4736636 -3.4736403 -2.2204698 -2.2204558 -2.2200922 -2.2200729 -2.2200421 -2.2200392 -2.2198951 -2.2198760 -2.2188613 -2.2188474 -1.4127089 -1.4126572 -1.4108650 -1.4105440 -1.4093437 -1.4091084 -0.4237959 -0.4152108 -0.0141113 -0.0057819 0.1084105 0.1226367 0.1548203 0.1594961 0.1831152 0.1906989 0.1993406 0.2133620 0.2508791 0.2667595 0.2893184 0.3043811 0.3601150 0.3757055 0.6015762 0.6739319 0.6932052 0.7363828 0.7594012 0.8014058 0.8612780 0.8785716 1.1478811 1.1719577 1.2114012 1.2200605 1.3083559 1.3967741 1.4143326 1.4428875 1.4760469 1.4925894 1.5061537 1.5263533 1.5379562 1.5698492 1.5953484 1.6573994 1.6869390 1.7135551 1.7462363 1.7866727 1.8089177 1.8260920 1.8603416 1.8608583 1.9255692 1.9426555 1.9724007 1.9754723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1626.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 619.759 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.38462 0.46154 0.00000 777 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975177 -3.5972926 -3.5916448 -3.5914245 -3.5864438 -3.5863960 -3.4736571 -3.4736450 -2.2204557 -2.2204489 -2.2201052 -2.2200924 -2.2200861 -2.2200529 -2.2198738 -2.2198389 -2.2188846 -2.2188680 -1.4127434 -1.4127168 -1.4107495 -1.4105858 -1.4093073 -1.4091807 -0.4207639 -0.4155311 -0.0166902 -0.0138310 0.1336818 0.1342333 0.1519079 0.1652806 0.1817405 0.1863568 0.1984184 0.2081312 0.2558297 0.2653625 0.2947519 0.2966823 0.3543610 0.3579616 0.5668547 0.5801355 0.6446875 0.6610145 0.9619685 0.9646407 1.0091158 1.0215348 1.0737421 1.0965392 1.1359645 1.1581944 1.2120157 1.2194190 1.3155994 1.3476972 1.4453694 1.4613893 1.5064408 1.5175305 1.6176513 1.6321325 1.6693351 1.6761340 1.7300470 1.7704202 1.7955059 1.8310507 1.8700060 1.8758391 1.8890990 1.9182995 1.9495786 1.9728246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 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) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1682.825 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1039.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 294.494 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.857 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.38462 0.46154 0.07143 778 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975173 -3.5972930 -3.5916439 -3.5914246 -3.5864440 -3.5863956 -3.4736571 -3.4736451 -2.2204541 -2.2204444 -2.2200951 -2.2200915 -2.2200785 -2.2200423 -2.2198668 -2.2198424 -2.2188762 -2.2188678 -1.4127427 -1.4127159 -1.4107503 -1.4105865 -1.4093073 -1.4091804 -0.4207290 -0.4155357 -0.0165892 -0.0136671 0.1322688 0.1335461 0.1527364 0.1652347 0.1817561 0.1863125 0.1985638 0.2081492 0.2557983 0.2653457 0.2942529 0.2965350 0.3548807 0.3586712 0.5677809 0.5822131 0.6473419 0.6651236 0.9191468 0.9600347 1.0152941 1.0483526 1.0569174 1.0946465 1.1418489 1.1678421 1.2138261 1.2339665 1.3191983 1.3535909 1.4453586 1.4615956 1.5057776 1.5169051 1.6146259 1.6292587 1.6698751 1.6772040 1.7279940 1.7700182 1.7926381 1.8303610 1.8516341 1.8720302 1.8967061 1.9174850 1.9472484 1.9761039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1193.037 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 235.081 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.4 K= 0.38462 0.46154 0.14286 779 MATRIX SIZE 710 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975178 -3.5972933 -3.5916441 -3.5914250 -3.5864441 -3.5863955 -3.4736570 -3.4736451 -2.2204662 -2.2204465 -2.2201004 -2.2200881 -2.2200841 -2.2200449 -2.2198700 -2.2198578 -2.2188786 -2.2188645 -1.4127410 -1.4127143 -1.4107528 -1.4105886 -1.4093067 -1.4091804 -0.4206304 -0.4155502 -0.0163035 -0.0132066 0.1288361 0.1316610 0.1545387 0.1650443 0.1818227 0.1861863 0.1989686 0.2081992 0.2556942 0.2652972 0.2929368 0.2960886 0.3562451 0.3605989 0.5709393 0.5884809 0.6555278 0.6763744 0.8746262 0.9172866 0.9988065 1.0366903 1.0776077 1.1205709 1.1527126 1.1777148 1.2326713 1.2556732 1.3314219 1.3733523 1.4451593 1.4624434 1.5041156 1.5149831 1.6066862 1.6217942 1.6701118 1.6729271 1.7253266 1.7637139 1.7891892 1.8172683 1.8288740 1.8742682 1.8977363 1.9180206 1.9415399 1.9817885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1733.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1174.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 337.032 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.679 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.38462 0.46154 0.21429 780 MATRIX SIZE 714 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975180 -3.5972934 -3.5916441 -3.5914247 -3.5864453 -3.5863954 -3.4736570 -3.4736451 -2.2204653 -2.2204478 -2.2201023 -2.2200951 -2.2200817 -2.2200412 -2.2198804 -2.2198723 -2.2188958 -2.2188753 -1.4127383 -1.4127120 -1.4107564 -1.4105916 -1.4093060 -1.4091805 -0.4204856 -0.4155738 -0.0158846 -0.0125304 0.1246574 0.1290313 0.1564012 0.1646312 0.1819539 0.1860152 0.1995567 0.2082739 0.2555323 0.2652324 0.2912004 0.2954248 0.3580275 0.3632318 0.5770999 0.5989785 0.6690593 0.6924627 0.8333411 0.8751677 0.9575582 0.9981247 1.1240371 1.1500220 1.1713406 1.1854861 1.2579619 1.2725662 1.3551676 1.4082184 1.4443738 1.4647801 1.5022366 1.5117382 1.5953059 1.6093178 1.6499496 1.6712387 1.7232287 1.7481776 1.7851115 1.8024843 1.8242640 1.8792957 1.8949496 1.9119781 1.9295779 1.9702535 1.9873458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1548.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 953.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.350 147.938 Mflops Seclr4(Backtransform (CPU)) : 0.510 19.513 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 4.3 K= 0.38462 0.46154 0.28571 781 MATRIX SIZE 719 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975186 -3.5972933 -3.5916448 -3.5914247 -3.5864452 -3.5863970 -3.4736570 -3.4736452 -2.2204674 -2.2204617 -2.2200990 -2.2200939 -2.2200793 -2.2200534 -2.2198921 -2.2198876 -2.2188911 -2.2188795 -1.4127355 -1.4127093 -1.4107604 -1.4105947 -1.4093052 -1.4091804 -0.4203211 -0.4156035 -0.0154115 -0.0117646 0.1206228 0.1262168 0.1579419 0.1639943 0.1821380 0.1858292 0.2002061 0.2083667 0.2553330 0.2651715 0.2894379 0.2946817 0.3597726 0.3659462 0.5867393 0.6134377 0.6866632 0.7098127 0.7981061 0.8372244 0.9163913 0.9569661 1.1545422 1.1607032 1.1974797 1.2122728 1.2757660 1.2920291 1.3881360 1.4405178 1.4537152 1.4716450 1.5010212 1.5072214 1.5768654 1.5897538 1.6196994 1.6695487 1.7105775 1.7340221 1.7868580 1.8025809 1.8307682 1.8595067 1.8808750 1.8903484 1.9176702 1.9464356 1.9836688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 891.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 283.353 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.2 K= 0.38462 0.46154 0.35714 782 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975182 -3.5972936 -3.5916447 -3.5914254 -3.5864442 -3.5863961 -3.4736569 -3.4736452 -2.2204654 -2.2204618 -2.2200908 -2.2200792 -2.2200628 -2.2200478 -2.2198927 -2.2198832 -2.2188703 -2.2188536 -1.4127328 -1.4127069 -1.4107639 -1.4105973 -1.4093041 -1.4091797 -0.4201685 -0.4156335 -0.0149775 -0.0110582 0.1173323 0.1237552 0.1591066 0.1632471 0.1823339 0.1856622 0.2008048 0.2084659 0.2551442 0.2651186 0.2879801 0.2940192 0.3611880 0.3682078 0.5993494 0.6307635 0.7046445 0.7200797 0.7758265 0.8085650 0.8787729 0.9172185 1.1581601 1.1692534 1.2329269 1.2370065 1.2884929 1.3250154 1.4178757 1.4353479 1.4790893 1.4999347 1.5009249 1.5079087 1.5493689 1.5577069 1.6021132 1.6658676 1.6956683 1.7246867 1.7949898 1.8069436 1.8107296 1.8362806 1.8452859 1.8763552 1.9207688 1.9530419 1.9885282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1726.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1208.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 280.982 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.440 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 0.38462 0.46154 0.42857 783 MATRIX SIZE 713 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975188 -3.5972934 -3.5916455 -3.5914249 -3.5864437 -3.5863953 -3.4736569 -3.4736452 -2.2204669 -2.2204606 -2.2200908 -2.2200717 -2.2200480 -2.2200422 -2.2198930 -2.2198844 -2.2188562 -2.2188441 -1.4127309 -1.4127052 -1.4107663 -1.4105993 -1.4093031 -1.4091795 -0.4200607 -0.4156566 -0.0146725 -0.0105613 0.1151935 0.1220859 0.1599289 0.1625507 0.1824876 0.1855379 0.2012230 0.2085376 0.2550033 0.2650895 0.2870281 0.2935626 0.3620816 0.3696692 0.6122471 0.6477618 0.7067497 0.7229329 0.7705194 0.8006357 0.8504966 0.8815504 1.1596773 1.1710979 1.2490545 1.2548851 1.3127475 1.3637586 1.4219992 1.4328441 1.4843274 1.4987615 1.5080437 1.5150987 1.5330852 1.5532514 1.5960300 1.6616202 1.6873494 1.7171477 1.7603204 1.7902952 1.8110046 1.8199329 1.8491529 1.8680800 1.9335116 1.9649334 1.9860912 1.9961648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2005.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 925.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 501.311 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.514 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.38462 0.46154 0.50000 784 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975186 -3.5972926 -3.5916459 -3.5914247 -3.5864437 -3.5863954 -3.4736569 -3.4736452 -2.2204639 -2.2204572 -2.2200963 -2.2200772 -2.2200463 -2.2200375 -2.2198932 -2.2198800 -2.2188646 -2.2188493 -1.4127302 -1.4127047 -1.4107671 -1.4105999 -1.4093029 -1.4091795 -0.4200216 -0.4156651 -0.0145621 -0.0103820 0.1144535 0.1214962 0.1602846 0.1622136 0.1825442 0.1854985 0.2013699 0.2085635 0.2549529 0.2650779 0.2866985 0.2934014 0.3623845 0.3701731 0.6185156 0.6560508 0.7006810 0.7230648 0.7737714 0.8012969 0.8453511 0.8600374 1.1601702 1.1714526 1.2525601 1.2596114 1.3317456 1.3850949 1.4101773 1.4358393 1.4844628 1.4864003 1.5040435 1.5103718 1.5361205 1.5722120 1.5944659 1.6596473 1.6851599 1.7117978 1.7429469 1.7711160 1.8142783 1.8248800 1.8548224 1.8605290 1.9428062 1.9745250 1.9794973 1.9876566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1289.086 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 381.951 Mflops Seclr4(Backtransform (CPU)) : 0.210 45.866 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.38462 0.50000 0.00000 785 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5974273 -3.5974273 -3.5915145 -3.5915145 -3.5864198 -3.5864198 -3.4736508 -3.4736508 -2.2204551 -2.2204551 -2.2201123 -2.2201123 -2.2200772 -2.2200772 -2.2198694 -2.2198694 -2.2188730 -2.2188730 -1.4127424 -1.4127424 -1.4106608 -1.4106608 -1.4092487 -1.4092487 -0.4175794 -0.4175794 -0.0161891 -0.0161891 0.1342892 0.1342892 0.1599881 0.1599881 0.1839390 0.1839390 0.2028513 0.2028513 0.2611773 0.2611773 0.2931327 0.2931327 0.3560230 0.3560230 0.5729395 0.5729395 0.6501771 0.6501771 0.9738905 0.9738905 1.0037862 1.0037862 1.0883187 1.0883187 1.1475857 1.1475857 1.2161208 1.2161208 1.3518108 1.3518108 1.4385498 1.4385498 1.5025661 1.5025661 1.6394764 1.6394764 1.6673124 1.6673124 1.7520846 1.7520846 1.8451743 1.8451743 1.8649844 1.8649844 1.8893382 1.8893382 1.9433907 1.9433907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2005.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1503.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 471.822 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.597 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.38462 0.50000 0.07143 786 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974277 -3.5974277 -3.5915141 -3.5915141 -3.5864198 -3.5864198 -3.4736507 -3.4736507 -2.2204530 -2.2204530 -2.2201066 -2.2201066 -2.2200774 -2.2200774 -2.2198667 -2.2198667 -2.2188809 -2.2188809 -1.4127416 -1.4127416 -1.4106616 -1.4106616 -1.4092487 -1.4092487 -0.4175642 -0.4175642 -0.0160549 -0.0160549 0.1333592 0.1333592 0.1603126 0.1603126 0.1838595 0.1838595 0.2029124 0.2029124 0.2611586 0.2611586 0.2928170 0.2928170 0.3566206 0.3566206 0.5743719 0.5743719 0.6536759 0.6536759 0.9395212 0.9395212 1.0322940 1.0322940 1.0751817 1.0751817 1.1566025 1.1566025 1.2267724 1.2267724 1.3550795 1.3550795 1.4389722 1.4389722 1.5017640 1.5017640 1.6360397 1.6360397 1.6685506 1.6685506 1.7503282 1.7503282 1.8374709 1.8374709 1.8605647 1.8605647 1.8927327 1.8927327 1.9432949 1.9432949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1052.679 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 429.923 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.263 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.3, HORB = 0.0, DIAG = 1.6 K= 0.38462 0.50000 0.14286 787 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974279 -3.5974279 -3.5915137 -3.5915137 -3.5864196 -3.5864196 -3.4736507 -3.4736507 -2.2204504 -2.2204504 -2.2200965 -2.2200965 -2.2200697 -2.2200697 -2.2198593 -2.2198593 -2.2188698 -2.2188698 -1.4127397 -1.4127397 -1.4106635 -1.4106635 -1.4092483 -1.4092483 -0.4175217 -0.4175217 -0.0156753 -0.0156753 0.1308975 0.1308975 0.1610757 0.1610757 0.1836511 0.1836511 0.2031045 0.2031045 0.2610952 0.2610952 0.2919552 0.2919552 0.3582242 0.3582242 0.5789455 0.5789455 0.6636939 0.6636939 0.8951656 0.8951656 1.0174486 1.0174486 1.0994661 1.0994661 1.1663253 1.1663253 1.2521701 1.2521701 1.3664266 1.3664266 1.4404290 1.4404290 1.4995628 1.4995628 1.6272228 1.6272228 1.6687080 1.6687080 1.7445853 1.7445853 1.8163843 1.8163843 1.8554991 1.8554991 1.9029787 1.9029787 1.9425213 1.9425213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1516.643 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1299.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 462.215 Mflops Seclr4(Backtransform (CPU)) : 0.040 248.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.38462 0.50000 0.21429 788 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974280 -3.5974280 -3.5915140 -3.5915140 -3.5864196 -3.5864196 -3.4736507 -3.4736507 -2.2204607 -2.2204607 -2.2200949 -2.2200949 -2.2200675 -2.2200675 -2.2198749 -2.2198749 -2.2188851 -2.2188851 -1.4127371 -1.4127371 -1.4106668 -1.4106668 -1.4092479 -1.4092479 -0.4174607 -0.4174607 -0.0151193 -0.0151193 0.1276213 0.1276213 0.1618870 0.1618870 0.1833632 0.1833632 0.2034074 0.2034074 0.2609902 0.2609902 0.2907641 0.2907641 0.3603596 0.3603596 0.5871771 0.5871771 0.6789178 0.6789178 0.8531658 0.8531658 0.9771775 0.9771775 1.1419572 1.1419572 1.1764472 1.1764472 1.2774434 1.2774434 1.3885460 1.3885460 1.4440308 1.4440308 1.4965344 1.4965344 1.6128097 1.6128097 1.6622735 1.6622735 1.7335647 1.7335647 1.8004955 1.8004955 1.8528548 1.8528548 1.9094492 1.9094492 1.9381949 1.9381949 1.9826513 1.9826513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1555.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 746.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 220.205 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.960 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.38462 0.50000 0.28571 789 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974283 -3.5974283 -3.5915144 -3.5915144 -3.5864210 -3.5864210 -3.4736508 -3.4736508 -2.2204628 -2.2204628 -2.2200964 -2.2200964 -2.2200682 -2.2200682 -2.2198907 -2.2198907 -2.2188892 -2.2188892 -1.4127344 -1.4127344 -1.4106704 -1.4106704 -1.4092478 -1.4092478 -0.4173933 -0.4173933 -0.0144905 -0.0144905 0.1242578 0.1242578 0.1624994 0.1624994 0.1830650 0.1830650 0.2037635 0.2037635 0.2608673 0.2608673 0.2895141 0.2895141 0.3625015 0.3625015 0.5992315 0.5992315 0.6970785 0.6970785 0.8160853 0.8160853 0.9357238 0.9357238 1.1616341 1.1616341 1.2074064 1.2074064 1.2962390 1.2962390 1.4149886 1.4149886 1.4557092 1.4557092 1.4937384 1.4937384 1.5881879 1.5881879 1.6501355 1.6501355 1.7213782 1.7213782 1.7995801 1.7995801 1.8503277 1.8503277 1.8755776 1.8755776 1.9454330 1.9454330 1.9717904 1.9717904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1147.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 294.829 Mflops Seclr4(Backtransform (CPU)) : 0.050 199.936 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.7, HORB = 0.0, DIAG = 2.1 K= 0.38462 0.50000 0.35714 790 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974282 -3.5974282 -3.5915139 -3.5915139 -3.5864202 -3.5864202 -3.4736507 -3.4736507 -2.2204644 -2.2204644 -2.2200850 -2.2200850 -2.2200611 -2.2200611 -2.2198881 -2.2198881 -2.2188695 -2.2188695 -1.4127317 -1.4127317 -1.4106734 -1.4106734 -1.4092471 -1.4092471 -0.4173316 -0.4173316 -0.0139116 -0.0139116 0.1214059 0.1214059 0.1628649 0.1628649 0.1828222 0.1828222 0.2041251 0.2041251 0.2607554 0.2607554 0.2884456 0.2884456 0.3642559 0.3642559 0.6143194 0.6143194 0.7128375 0.7128375 0.7893071 0.7893071 0.8966021 0.8966021 1.1657765 1.1657765 1.2452756 1.2452756 1.3145942 1.3145942 1.4268299 1.4268299 1.4806634 1.4806634 1.4976367 1.4976367 1.5530555 1.5530555 1.6401128 1.6401128 1.7127194 1.7127194 1.8046977 1.8046977 1.8218616 1.8218616 1.8514874 1.8514874 1.9577599 1.9577599 1.9773097 1.9773097 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) : 0.1 Time for phase (hamilt) : 0.6 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1478.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1109.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 372.593 Mflops Seclr4(Backtransform (CPU)) : 0.040 244.366 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.38462 0.50000 0.42857 791 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5974280 -3.5974280 -3.5915133 -3.5915133 -3.5864191 -3.5864191 -3.4736507 -3.4736507 -2.2204608 -2.2204608 -2.2200649 -2.2200649 -2.2200390 -2.2200390 -2.2198848 -2.2198848 -2.2188439 -2.2188439 -1.4127297 -1.4127297 -1.4106754 -1.4106754 -1.4092463 -1.4092463 -0.4172888 -0.4172888 -0.0135039 -0.0135039 0.1195105 0.1195105 0.1630364 0.1630364 0.1826693 0.1826693 0.2043889 0.2043889 0.2606767 0.2606767 0.2877349 0.2877349 0.3653785 0.3653785 0.6294971 0.6294971 0.7151732 0.7151732 0.7840827 0.7840827 0.8631846 0.8631846 1.1671833 1.1671833 1.2674831 1.2674831 1.3405103 1.3405103 1.4267128 1.4267128 1.4847431 1.4847431 1.5104617 1.5104617 1.5362424 1.5362424 1.6346735 1.6346735 1.7063064 1.7063064 1.7718441 1.7718441 1.8187700 1.8187700 1.8492366 1.8492366 1.9646409 1.9646409 1.9879115 1.9879115 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) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1466.233 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1066.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 344.996 Mflops Seclr4(Backtransform (CPU)) : 0.040 242.988 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.2, HORB = 0.0, DIAG = 1.8 K= 0.38462 0.50000 0.50000 792 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5974284 -3.5974284 -3.5915125 -3.5915125 -3.5864191 -3.5864191 -3.4736507 -3.4736507 -2.2204565 -2.2204565 -2.2200595 -2.2200595 -2.2200280 -2.2200280 -2.2198863 -2.2198863 -2.2188398 -2.2188398 -1.4127289 -1.4127289 -1.4106761 -1.4106761 -1.4092461 -1.4092461 -0.4172737 -0.4172737 -0.0133574 -0.0133574 0.1188475 0.1188475 0.1630839 0.1630839 0.1826150 0.1826150 0.2044809 0.2044809 0.2606515 0.2606515 0.2874870 0.2874870 0.3657566 0.3657566 0.6369464 0.6369464 0.7108065 0.7108065 0.7904265 0.7904265 0.8467046 0.8467046 1.1675705 1.1675705 1.2734195 1.2734195 1.3576259 1.3576259 1.4229818 1.4229818 1.4845423 1.4845423 1.4970809 1.4970809 1.5511032 1.5511032 1.6330158 1.6330158 1.7024877 1.7024877 1.7535210 1.7535210 1.8226534 1.8226534 1.8482360 1.8482360 1.9667704 1.9667704 1.9943927 1.9943927 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) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1633.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1143.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 322.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 310.333 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.8 K= 0.42308 0.42308 0.00000 793 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5976024 -3.5973014 -3.5916361 -3.5913415 -3.5864511 -3.5863869 -3.4736585 -3.4736424 -2.2204370 -2.2204227 -2.2200936 -2.2200726 -2.2200669 -2.2200319 -2.2198701 -2.2198119 -2.2188728 -2.2188574 -1.4127632 -1.4127284 -1.4107613 -1.4105342 -1.4093519 -1.4091746 -0.4207102 -0.4136683 -0.0182465 -0.0143603 0.1340652 0.1347841 0.1519468 0.1721571 0.1829581 0.1882612 0.1909909 0.2084366 0.2533602 0.2676822 0.2919218 0.2943767 0.3522415 0.3574308 0.5635079 0.5838716 0.6337701 0.6581607 0.9603418 0.9647758 1.0337332 1.0549569 1.0611403 1.0689145 1.1333346 1.1631632 1.2166764 1.2348701 1.2970646 1.3324605 1.4606482 1.4865440 1.5187687 1.5275707 1.5989238 1.6212284 1.6870789 1.6875127 1.7497505 1.7633175 1.7814696 1.7925751 1.8562776 1.8791152 1.9060565 1.9267235 1.9557176 1.9948598 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) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 934.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 305.473 Mflops Seclr4(Backtransform (CPU)) : 0.040 234.082 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.42308 0.42308 0.07143 794 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976027 -3.5973018 -3.5916365 -3.5913410 -3.5864517 -3.5863872 -3.4736585 -3.4736424 -2.2204402 -2.2204238 -2.2201024 -2.2200744 -2.2200644 -2.2200187 -2.2198817 -2.2198312 -2.2188650 -2.2188551 -1.4127625 -1.4127279 -1.4107622 -1.4105350 -1.4093518 -1.4091749 -0.4206695 -0.4136814 -0.0181392 -0.0141667 0.1325688 0.1342138 0.1528417 0.1717565 0.1829745 0.1884180 0.1911746 0.2084344 0.2532756 0.2676725 0.2913418 0.2941991 0.3526815 0.3581337 0.5645415 0.5868131 0.6356578 0.6623608 0.9172888 0.9836603 1.0129680 1.0320270 1.0671205 1.1093071 1.1311383 1.1802691 1.2197988 1.2345057 1.3011197 1.3406191 1.4605638 1.4865634 1.5191626 1.5272631 1.5970347 1.6151504 1.6819764 1.6922990 1.7482019 1.7660756 1.7716765 1.8069480 1.8491446 1.8572447 1.9113766 1.9248956 1.9552499 1.9883043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1325.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1022.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 307.880 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.447 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.42308 0.42308 0.14286 795 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976033 -3.5973020 -3.5916370 -3.5913422 -3.5864523 -3.5863870 -3.4736585 -3.4736425 -2.2204435 -2.2204349 -2.2201038 -2.2201035 -2.2200814 -2.2200381 -2.2198697 -2.2198644 -2.2188836 -2.2188610 -1.4127610 -1.4127261 -1.4107653 -1.4105371 -1.4093515 -1.4091751 -0.4205549 -0.4137187 -0.0178364 -0.0136198 0.1289641 0.1326255 0.1547702 0.1706625 0.1830376 0.1888272 0.1916675 0.2084130 0.2530421 0.2676561 0.2898133 0.2937032 0.3538379 0.3600511 0.5679437 0.5954661 0.6418972 0.6737848 0.8724893 0.9504792 0.9651822 1.0374194 1.0764117 1.1511078 1.1576696 1.2027894 1.2282438 1.2335594 1.3141695 1.3653643 1.4602019 1.4866523 1.5202992 1.5263072 1.5911608 1.6019992 1.6663725 1.6983560 1.7451913 1.7657227 1.7679830 1.8222087 1.8273246 1.8385803 1.9018886 1.9196937 1.9499875 1.9886169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1336.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 721.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.550 135.566 Mflops Seclr4(Backtransform (CPU)) : 0.090 109.838 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 4.2 K= 0.42308 0.42308 0.21429 796 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976029 -3.5973020 -3.5916370 -3.5913429 -3.5864533 -3.5863866 -3.4736585 -3.4736425 -2.2204461 -2.2204353 -2.2201037 -2.2201015 -2.2200841 -2.2200609 -2.2198729 -2.2198685 -2.2188896 -2.2188780 -1.4127586 -1.4127236 -1.4107690 -1.4105398 -1.4093507 -1.4091753 -0.4203845 -0.4137761 -0.0173911 -0.0128135 0.1246026 0.1303539 0.1567734 0.1691267 0.1831418 0.1893549 0.1923595 0.2083617 0.2526877 0.2676524 0.2877951 0.2929981 0.3553424 0.3626775 0.5743791 0.6092982 0.6530725 0.6899972 0.8309169 0.9105445 0.9190443 0.9973742 1.1257491 1.1805012 1.1842229 1.2323554 1.2328382 1.2403989 1.3380314 1.4043773 1.4591099 1.4869038 1.5220353 1.5245706 1.5806090 1.5878835 1.6392814 1.6956415 1.7385627 1.7488907 1.7792327 1.8024253 1.8300318 1.8465854 1.8909359 1.9063003 1.9282743 1.9668263 1.9869536 1.9990120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 953.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 416.465 Mflops Seclr4(Backtransform (CPU)) : 0.050 201.615 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.7 K= 0.42308 0.42308 0.28571 797 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976040 -3.5973026 -3.5916373 -3.5913431 -3.5864540 -3.5863879 -3.4736585 -3.4736426 -2.2204519 -2.2204365 -2.2201146 -2.2201036 -2.2200963 -2.2200648 -2.2198972 -2.2198964 -2.2188894 -2.2188852 -1.4127556 -1.4127210 -1.4107730 -1.4105431 -1.4093499 -1.4091758 -0.4201914 -0.4138450 -0.0168884 -0.0118996 0.1204010 0.1278556 0.1584768 0.1674224 0.1832624 0.1898592 0.1930751 0.2082966 0.2522726 0.2676502 0.2857806 0.2922223 0.3568085 0.3653860 0.5842844 0.6273088 0.6689400 0.7073635 0.7952956 0.8727071 0.8759561 0.9555820 1.1719302 1.1908247 1.2064851 1.2311860 1.2471054 1.2832775 1.3720181 1.4502547 1.4576011 1.4874769 1.5214552 1.5241639 1.5644578 1.5756618 1.6025742 1.6866187 1.7178596 1.7295823 1.7971056 1.7993780 1.8318637 1.8422887 1.8802763 1.8850496 1.9158354 1.9182860 1.9838471 1.9870987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 998.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1057.134 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 305.245 Mflops Seclr4(Backtransform (CPU)) : 0.040 246.441 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.42308 0.42308 0.35714 798 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976038 -3.5973019 -3.5916372 -3.5913430 -3.5864526 -3.5863876 -3.4736584 -3.4736426 -2.2204480 -2.2204317 -2.2201036 -2.2200765 -2.2200590 -2.2200462 -2.2198906 -2.2198806 -2.2188682 -2.2188472 -1.4127527 -1.4127182 -1.4107763 -1.4105454 -1.4093486 -1.4091750 -0.4200114 -0.4139111 -0.0164250 -0.0110546 0.1169759 0.1256212 0.1598593 0.1657796 0.1833855 0.1902717 0.1937002 0.2082467 0.2518852 0.2676555 0.2841481 0.2915296 0.3579911 0.3676525 0.5971661 0.6476392 0.6882779 0.7170853 0.7725574 0.8378196 0.8412838 0.9153842 1.1917269 1.2081614 1.2195935 1.2302490 1.2694707 1.3338445 1.4099894 1.4461052 1.4886806 1.5019972 1.5150071 1.5265659 1.5455553 1.5628009 1.5668307 1.6760912 1.6894673 1.7211187 1.7898075 1.8013350 1.8311392 1.8323926 1.8385064 1.8899230 1.9036665 1.9239368 1.9720172 1.9855620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1485.003 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1018.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 276.280 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.057 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.2 K= 0.42308 0.42308 0.42857 799 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976039 -3.5973023 -3.5916371 -3.5913435 -3.5864516 -3.5863866 -3.4736583 -3.4736426 -2.2204504 -2.2204355 -2.2201014 -2.2200680 -2.2200529 -2.2200408 -2.2198911 -2.2198819 -2.2188518 -2.2188346 -1.4127509 -1.4127164 -1.4107789 -1.4105473 -1.4093479 -1.4091748 -0.4198840 -0.4139602 -0.0160995 -0.0104580 0.1147491 0.1240801 0.1609685 0.1643906 0.1834703 0.1905245 0.1941218 0.2082144 0.2516034 0.2676562 0.2831070 0.2910524 0.3587458 0.3691223 0.6103475 0.6662432 0.7015699 0.7177754 0.7637354 0.8085916 0.8275998 0.8790734 1.1947629 1.2193303 1.2263394 1.2296451 1.3067357 1.3818611 1.4261969 1.4408271 1.4909253 1.4997601 1.5249317 1.5292178 1.5351628 1.5479418 1.5622981 1.6659833 1.6734658 1.7137929 1.7528258 1.7894189 1.8110853 1.8284180 1.8532327 1.8856447 1.9144782 1.9435732 1.9544716 1.9870220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1019.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 307.809 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.226 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.42308 0.42308 0.50000 800 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5976042 -3.5973018 -3.5916388 -3.5913436 -3.5864519 -3.5863873 -3.4736584 -3.4736426 -2.2204546 -2.2204391 -2.2201163 -2.2200835 -2.2200705 -2.2200596 -2.2199012 -2.2198878 -2.2188729 -2.2188541 -1.4127503 -1.4127162 -1.4107801 -1.4105482 -1.4093479 -1.4091752 -0.4198379 -0.4139784 -0.0159825 -0.0102435 0.1139770 0.1235307 0.1615457 0.1636937 0.1834990 0.1906146 0.1942593 0.2082005 0.2514988 0.2676542 0.2827421 0.2908802 0.3589993 0.3696279 0.6167824 0.6746667 0.6972953 0.7304392 0.7534899 0.7966355 0.8349783 0.8565458 1.1955864 1.2217023 1.2284386 1.2294171 1.3303823 1.4034957 1.4144388 1.4524006 1.4847530 1.4926994 1.5116746 1.5307985 1.5328891 1.5614020 1.5665783 1.6606539 1.6703615 1.7084639 1.7382132 1.7699612 1.8163217 1.8239018 1.8698259 1.8756379 1.9252594 1.9419434 1.9592299 1.9853602 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) : 0.1 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1453.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 726.903 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.970 156.639 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.020 Mflops TIME HAMILT (CPU) = 0.4, HNS = 3.3, HORB = 0.0, DIAG = 3.6 K= 0.42308 0.46154 0.00000 801 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975973 -3.5974452 -3.5914998 -3.5913504 -3.5864345 -3.5864027 -3.4736536 -3.4736455 -2.2204367 -2.2204348 -2.2201063 -2.2200922 -2.2200779 -2.2200722 -2.2198655 -2.2198127 -2.2188652 -2.2188550 -1.4127877 -1.4127706 -1.4106809 -1.4105611 -1.4093322 -1.4092380 -0.4173151 -0.4137399 -0.0197175 -0.0177632 0.1351375 0.1354108 0.1605431 0.1742863 0.1829440 0.1879161 0.1919989 0.2032800 0.2569201 0.2669541 0.2855382 0.2859663 0.3525022 0.3552559 0.5672217 0.5797212 0.6291066 0.6435760 0.9787496 0.9788797 1.0262569 1.0417840 1.0659073 1.0805159 1.1227651 1.1484933 1.2352513 1.2522769 1.3309911 1.3535705 1.4462705 1.4670375 1.4964296 1.5047081 1.6191836 1.6495028 1.6852707 1.7018724 1.7504296 1.7957406 1.8027181 1.8165622 1.8545462 1.8781303 1.8863496 1.9102316 1.9181924 1.9553151 1.9868817 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) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2336.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1668.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 519.115 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.387 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.42308 0.46154 0.07143 802 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975970 -3.5974456 -3.5914997 -3.5913502 -3.5864351 -3.5864024 -3.4736536 -3.4736455 -2.2204373 -2.2204316 -2.2201029 -2.2200914 -2.2200734 -2.2200618 -2.2198540 -2.2198395 -2.2188729 -2.2188677 -1.4127870 -1.4127698 -1.4106817 -1.4105619 -1.4093322 -1.4092383 -0.4172882 -0.4137406 -0.0195767 -0.0175764 0.1341259 0.1347845 0.1609669 0.1741357 0.1828496 0.1878635 0.1922065 0.2032500 0.2568252 0.2669340 0.2852222 0.2855211 0.3529621 0.3558392 0.5687558 0.5823499 0.6315884 0.6473489 0.9361633 0.9746685 1.0187986 1.0446236 1.0599153 1.0987327 1.1362994 1.1724880 1.2367423 1.2535942 1.3337923 1.3577387 1.4463789 1.4672651 1.4966462 1.5045289 1.6169578 1.6441846 1.6806938 1.7033073 1.7528217 1.7924758 1.8006992 1.8206986 1.8545691 1.8581898 1.8858031 1.9071595 1.9203971 1.9587452 1.9846320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1234.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 284.056 Mflops Seclr4(Backtransform (CPU)) : 0.110 88.217 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.1 K= 0.42308 0.46154 0.14286 803 MATRIX SIZE 710 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975975 -3.5974456 -3.5915000 -3.5913507 -3.5864354 -3.5864026 -3.4736536 -3.4736455 -2.2204399 -2.2204359 -2.2201074 -2.2201018 -2.2200837 -2.2200656 -2.2198635 -2.2198537 -2.2188839 -2.2188709 -1.4127852 -1.4127680 -1.4106841 -1.4105640 -1.4093321 -1.4092385 -0.4172123 -0.4137423 -0.0191767 -0.0170512 0.1314661 0.1330450 0.1619992 0.1736455 0.1826603 0.1877294 0.1927458 0.2031768 0.2565394 0.2668937 0.2841817 0.2844995 0.3541638 0.3574204 0.5735815 0.5901300 0.6392251 0.6578962 0.8911103 0.9330415 0.9777766 1.0171203 1.0973414 1.1401297 1.1719965 1.2038972 1.2418647 1.2585901 1.3430228 1.3718191 1.4465496 1.4680075 1.4972730 1.5039719 1.6103090 1.6317046 1.6684814 1.7018914 1.7575000 1.7806566 1.8025715 1.8158590 1.8272617 1.8629330 1.8804234 1.8963175 1.9246964 1.9672906 1.9831510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1044.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 297.176 Mflops Seclr4(Backtransform (CPU)) : 0.030 332.296 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.1 K= 0.42308 0.46154 0.21429 804 MATRIX SIZE 715 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975976 -3.5974460 -3.5915000 -3.5913511 -3.5864355 -3.5864028 -3.4736536 -3.4736455 -2.2204434 -2.2204375 -2.2201136 -2.2201079 -2.2200913 -2.2200615 -2.2198899 -2.2198825 -2.2188875 -2.2188765 -1.4127825 -1.4127653 -1.4106874 -1.4105670 -1.4093319 -1.4092386 -0.4171004 -0.4137465 -0.0185900 -0.0162790 0.1279498 0.1305771 0.1632236 0.1727654 0.1825388 0.1875346 0.1934491 0.2031113 0.2561022 0.2668385 0.2825710 0.2833331 0.3557421 0.3595463 0.5821254 0.6027129 0.6519925 0.6735547 0.8485182 0.8903193 0.9335930 0.9748439 1.1469799 1.1839144 1.1996294 1.2268441 1.2544810 1.2685585 1.3608369 1.3986435 1.4462829 1.4695075 1.4981928 1.5029823 1.5990145 1.6160146 1.6485892 1.6947184 1.7490251 1.7569355 1.8049321 1.8080621 1.8172464 1.8697702 1.8757716 1.8913257 1.9193126 1.9484229 1.9625231 1.9880858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1228.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 366.768 Mflops Seclr4(Backtransform (CPU)) : 0.030 334.158 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.42308 0.46154 0.28571 805 MATRIX SIZE 717 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975978 -3.5974460 -3.5915000 -3.5913513 -3.5864372 -3.5864040 -3.4736536 -3.4736456 -2.2204442 -2.2204370 -2.2201079 -2.2201035 -2.2200917 -2.2200555 -2.2198913 -2.2198877 -2.2188918 -2.2188886 -1.4127794 -1.4127623 -1.4106910 -1.4105702 -1.4093317 -1.4092392 -0.4169740 -0.4137533 -0.0179243 -0.0154015 0.1243544 0.1278885 0.1643863 0.1715617 0.1825943 0.1872496 0.1941547 0.2030860 0.2555921 0.2667805 0.2809622 0.2821137 0.3573039 0.3616959 0.5945050 0.6193664 0.6691966 0.6919853 0.8105172 0.8504827 0.8915421 0.9324729 1.1921745 1.2083741 1.2251966 1.2402606 1.2761031 1.2879309 1.3881358 1.4368600 1.4447896 1.4724348 1.4987752 1.5017427 1.5820297 1.5950053 1.6246852 1.6842383 1.7193941 1.7347325 1.8047001 1.8159732 1.8221369 1.8477222 1.8671945 1.8720972 1.9118140 1.9212167 1.9572568 1.9993353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) : 0.9 number of local orbitals, nlo (hamilt) 70 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) : 2.6 Wall Time for VxV (hns) : 0.1 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1569.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 501.311 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.270 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.8, HORB = 0.0, DIAG = 1.3 K= 0.42308 0.46154 0.35714 806 MATRIX SIZE 712 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975982 -3.5974460 -3.5914993 -3.5913514 -3.5864354 -3.5864034 -3.4736535 -3.4736456 -2.2204431 -2.2204345 -2.2200985 -2.2200867 -2.2200719 -2.2200419 -2.2198930 -2.2198854 -2.2188701 -2.2188477 -1.4127766 -1.4127594 -1.4106942 -1.4105728 -1.4093309 -1.4092384 -0.4168570 -0.4137617 -0.0173118 -0.0145921 0.1213128 0.1255014 0.1654527 0.1702147 0.1827935 0.1868949 0.1947666 0.2031294 0.2551049 0.2667262 0.2796675 0.2810583 0.3585733 0.3634737 0.6099392 0.6385725 0.6890877 0.7082574 0.7812131 0.8166493 0.8537321 0.8924869 1.2124282 1.2199479 1.2496731 1.2551485 1.2946800 1.3287481 1.4189366 1.4382128 1.4775656 1.4813848 1.4967635 1.5023778 1.5593775 1.5630587 1.6087494 1.6719543 1.6946688 1.7186251 1.7913214 1.8044865 1.8231201 1.8245477 1.8378097 1.8636649 1.9158066 1.9374354 1.9638358 1.9902458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2376.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1549.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 440.001 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.114 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.42308 0.46154 0.42857 807 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5975982 -3.5974460 -3.5914989 -3.5913521 -3.5864350 -3.5864023 -3.4736535 -3.4736456 -2.2204463 -2.2204356 -2.2200948 -2.2200690 -2.2200569 -2.2200443 -2.2198929 -2.2198839 -2.2188500 -2.2188339 -1.4127749 -1.4127574 -1.4106965 -1.4105748 -1.4093302 -1.4092381 -0.4167745 -0.4137690 -0.0168807 -0.0140209 0.1192917 0.1238657 0.1664653 0.1689050 0.1830190 0.1865758 0.1951755 0.2031869 0.2547503 0.2666820 0.2788492 0.2803473 0.3593857 0.3646129 0.6255062 0.6567222 0.7045007 0.7153571 0.7665480 0.7968267 0.8250547 0.8573353 1.2159889 1.2255186 1.2597374 1.2672687 1.3283604 1.3732210 1.4235922 1.4398623 1.4819871 1.4904816 1.5038177 1.5240504 1.5314184 1.5396250 1.6015108 1.6608578 1.6827024 1.7075944 1.7500512 1.7715439 1.8119449 1.8267975 1.8483945 1.8620931 1.9259683 1.9544162 1.9734741 1.9800922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1234.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 364.286 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.665 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.42308 0.46154 0.50000 808 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975984 -3.5974467 -3.5914985 -3.5913521 -3.5864353 -3.5864024 -3.4736535 -3.4736456 -2.2204479 -2.2204363 -2.2200906 -2.2200697 -2.2200561 -2.2200447 -2.2198945 -2.2198909 -2.2188461 -2.2188339 -1.4127742 -1.4127567 -1.4106974 -1.4105756 -1.4093302 -1.4092382 -0.4167448 -0.4137722 -0.0167259 -0.0138146 0.1185844 0.1232845 0.1672557 0.1679921 0.1831192 0.1864380 0.1953161 0.2032120 0.2546214 0.2666646 0.2785710 0.2800966 0.3596620 0.3649987 0.6332059 0.6652673 0.7034917 0.7215301 0.7615634 0.7931980 0.8181645 0.8374066 1.2169107 1.2266372 1.2626127 1.2699449 1.3525599 1.3981039 1.4096135 1.4440843 1.4717356 1.4938073 1.5062890 1.5206443 1.5321573 1.5422603 1.5996094 1.6567292 1.6794936 1.7016105 1.7330432 1.7533691 1.8119833 1.8278168 1.8519995 1.8623480 1.9313358 1.9600465 1.9755387 1.9827976 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) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2306.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1572.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 324.834 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.484 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 0.42308 0.50000 0.00000 809 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5975442 -3.5975442 -3.5914035 -3.5914035 -3.5864184 -3.5864184 -3.4736492 -3.4736492 -2.2204335 -2.2204335 -2.2200933 -2.2200933 -2.2200724 -2.2200724 -2.2198321 -2.2198321 -2.2188583 -2.2188583 -1.4127905 -1.4127905 -1.4106115 -1.4106115 -1.4092926 -1.4092926 -0.4149572 -0.4149572 -0.0195876 -0.0195876 0.1355444 0.1355444 0.1682931 0.1682931 0.1860579 0.1860579 0.1973321 0.1973321 0.2625251 0.2625251 0.2829946 0.2829946 0.3535820 0.3535820 0.5733752 0.5733752 0.6331592 0.6331592 0.9875612 0.9875612 1.0249046 1.0249046 1.0791717 1.0791717 1.1290801 1.1290801 1.2501520 1.2501520 1.3634950 1.3634950 1.4365198 1.4365198 1.4944067 1.4944067 1.6414443 1.6414443 1.7015017 1.7015017 1.7657096 1.7657096 1.8486093 1.8486093 1.8518559 1.8518559 1.8902112 1.8902112 1.9167128 1.9167128 1.9926441 1.9926441 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) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1954.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1675.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 551.993 Mflops Seclr4(Backtransform (CPU)) : 0.020 485.975 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.42308 0.50000 0.07143 810 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975444 -3.5975444 -3.5914035 -3.5914035 -3.5864185 -3.5864185 -3.4736492 -3.4736492 -2.2204351 -2.2204351 -2.2201009 -2.2201009 -2.2200797 -2.2200797 -2.2198434 -2.2198434 -2.2188713 -2.2188713 -1.4127899 -1.4127899 -1.4106123 -1.4106123 -1.4092928 -1.4092928 -0.4149443 -0.4149443 -0.0194202 -0.0194202 0.1347868 0.1347868 0.1684539 0.1684539 0.1859342 0.1859342 0.1973616 0.1973616 0.2624612 0.2624612 0.2826183 0.2826183 0.3540848 0.3540848 0.5754389 0.5754389 0.6363632 0.6363632 0.9559221 0.9559221 1.0332070 1.0332070 1.0771698 1.0771698 1.1539743 1.1539743 1.2520878 1.2520878 1.3659370 1.3659370 1.4368545 1.4368545 1.4943773 1.4943773 1.6381714 1.6381714 1.6987917 1.6987917 1.7675102 1.7675102 1.8410533 1.8410533 1.8488830 1.8488830 1.8914092 1.8914092 1.9160216 1.9160216 1.9957497 1.9957497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1789.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 619.759 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.497 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.42308 0.50000 0.14286 811 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975446 -3.5975446 -3.5914039 -3.5914039 -3.5864189 -3.5864189 -3.4736492 -3.4736492 -2.2204371 -2.2204371 -2.2201011 -2.2201011 -2.2200786 -2.2200786 -2.2198657 -2.2198657 -2.2188723 -2.2188723 -1.4127880 -1.4127880 -1.4106145 -1.4106145 -1.4092929 -1.4092929 -0.4149076 -0.4149076 -0.0189465 -0.0189465 0.1327200 0.1327200 0.1688529 0.1688529 0.1855716 0.1855716 0.1974747 0.1974747 0.2622679 0.2622679 0.2816051 0.2816051 0.3554279 0.3554279 0.5817077 0.5817077 0.6456635 0.6456635 0.9115098 0.9115098 0.9968133 0.9968133 1.1190814 1.1190814 1.1890074 1.1890074 1.2592976 1.2592976 1.3742146 1.3742146 1.4378958 1.4378958 1.4942762 1.4942762 1.6289665 1.6289665 1.6908103 1.6908103 1.7691294 1.7691294 1.8217209 1.8217209 1.8395634 1.8395634 1.8968351 1.8968351 1.9220321 1.9220321 1.9890929 1.9890929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 716 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1747.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 379.392 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.226 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.42308 0.50000 0.21429 812 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975450 -3.5975450 -3.5914041 -3.5914041 -3.5864190 -3.5864190 -3.4736492 -3.4736492 -2.2204396 -2.2204396 -2.2201149 -2.2201149 -2.2200917 -2.2200917 -2.2198866 -2.2198866 -2.2188858 -2.2188858 -1.4127853 -1.4127853 -1.4106177 -1.4106177 -1.4092929 -1.4092929 -0.4148547 -0.4148547 -0.0182504 -0.0182504 0.1298523 0.1298523 0.1693079 0.1693079 0.1850115 0.1850115 0.1977058 0.1977058 0.2619688 0.2619688 0.2802541 0.2802541 0.3572098 0.3572098 0.5922601 0.5922601 0.6601961 0.6601961 0.8684701 0.8684701 0.9533689 0.9533689 1.1673583 1.1673583 1.2141046 1.2141046 1.2743965 1.2743965 1.3907042 1.3907042 1.4399494 1.4399494 1.4940524 1.4940524 1.6143331 1.6143331 1.6781024 1.6781024 1.7552188 1.7552188 1.8100715 1.8100715 1.8334876 1.8334876 1.8943950 1.8943950 1.9384038 1.9384038 1.9512550 1.9512550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.450 276.480 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 602.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 559.173 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.960 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.42308 0.50000 0.28571 813 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975452 -3.5975452 -3.5914040 -3.5914040 -3.5864208 -3.5864208 -3.4736493 -3.4736493 -2.2204423 -2.2204423 -2.2201154 -2.2201154 -2.2200807 -2.2200807 -2.2198925 -2.2198925 -2.2188979 -2.2188979 -1.4127822 -1.4127822 -1.4106212 -1.4106212 -1.4092934 -1.4092934 -0.4147960 -0.4147960 -0.0174599 -0.0174599 0.1267969 0.1267969 0.1696724 0.1696724 0.1843638 0.1843638 0.1980226 0.1980226 0.2616018 0.2616018 0.2788930 0.2788930 0.3589904 0.3589904 0.6068285 0.6068285 0.6785027 0.6785027 0.8291506 0.8291506 0.9109721 0.9109721 1.2062577 1.2062577 1.2345141 1.2345141 1.2945342 1.2945342 1.4146012 1.4146012 1.4455988 1.4455988 1.4936091 1.4936091 1.5928158 1.5928158 1.6622217 1.6622217 1.7295523 1.7295523 1.8135663 1.8135663 1.8308727 1.8308727 1.8596486 1.8596486 1.9325696 1.9325696 1.9617418 1.9617418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2406.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 902.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 198.867 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 2.9 K= 0.42308 0.50000 0.35714 814 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975449 -3.5975449 -3.5914032 -3.5914032 -3.5864193 -3.5864193 -3.4736492 -3.4736492 -2.2204405 -2.2204405 -2.2200869 -2.2200869 -2.2200689 -2.2200689 -2.2198870 -2.2198870 -2.2188652 -2.2188652 -1.4127792 -1.4127792 -1.4106239 -1.4106239 -1.4092926 -1.4092926 -0.4147424 -0.4147424 -0.0167312 -0.0167312 0.1241349 0.1241349 0.1699062 0.1699062 0.1837772 0.1837772 0.1983698 0.1983698 0.2612437 0.2612437 0.2777847 0.2777847 0.3604517 0.3604517 0.6243192 0.6243192 0.6976609 0.6976609 0.7966948 0.7966948 0.8717451 0.8717451 1.2197793 1.2197793 1.2639734 1.2639734 1.3192657 1.3192657 1.4287430 1.4287430 1.4664161 1.4664161 1.4934817 1.4934817 1.5637611 1.5637611 1.6476834 1.6476834 1.7103748 1.7103748 1.7987285 1.7987285 1.8217429 1.8217429 1.8372419 1.8372419 1.9356217 1.9356217 1.9841965 1.9841965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1491.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 745.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 184.253 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.749 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.42308 0.50000 0.42857 815 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5975455 -3.5975455 -3.5914040 -3.5914040 -3.5864187 -3.5864187 -3.4736492 -3.4736492 -2.2204402 -2.2204402 -2.2200890 -2.2200890 -2.2200539 -2.2200539 -2.2198905 -2.2198905 -2.2188466 -2.2188466 -1.4127774 -1.4127774 -1.4106260 -1.4106260 -1.4092922 -1.4092922 -0.4147055 -0.4147055 -0.0162190 -0.0162190 0.1223334 0.1223334 0.1700173 0.1700173 0.1833671 0.1833671 0.1986233 0.1986233 0.2609716 0.2609716 0.2770758 0.2770758 0.3613819 0.3613819 0.6415502 0.6415502 0.7103806 0.7103806 0.7787476 0.7787476 0.8387281 0.8387281 1.2234215 1.2234215 1.2812110 1.2812110 1.3531088 1.3531088 1.4277603 1.4277603 1.4796541 1.4796541 1.5069968 1.5069968 1.5364597 1.5364597 1.6386796 1.6386796 1.6992519 1.6992519 1.7566758 1.7566758 1.8186533 1.8186533 1.8436609 1.8436609 1.9415611 1.9415611 1.9994948 1.9994948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1118.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 372.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.263 Mflops TIME HAMILT (CPU) = 1.9, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.42308 0.50000 0.50000 816 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5975457 -3.5975457 -3.5914039 -3.5914039 -3.5864187 -3.5864187 -3.4736492 -3.4736492 -2.2204411 -2.2204411 -2.2200730 -2.2200730 -2.2200508 -2.2200508 -2.2198931 -2.2198931 -2.2188376 -2.2188376 -1.4127766 -1.4127766 -1.4106268 -1.4106268 -1.4092921 -1.4092921 -0.4146923 -0.4146923 -0.0160338 -0.0160338 0.1216966 0.1216966 0.1700477 0.1700477 0.1832242 0.1832242 0.1987182 0.1987182 0.2608693 0.2608693 0.2768317 0.2768317 0.3617003 0.3617003 0.6500147 0.6500147 0.7119010 0.7119010 0.7778470 0.7778470 0.8226482 0.8226482 1.2243273 1.2243273 1.2856606 1.2856606 1.3750410 1.3750410 1.4217468 1.4217468 1.4761420 1.4761420 1.5197648 1.5197648 1.5271883 1.5271883 1.6357879 1.6357879 1.6949160 1.6949160 1.7385803 1.7385803 1.8179742 1.8179742 1.8464821 1.8464821 1.9444880 1.9444880 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) : 0.5 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1889.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 809.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 217.993 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.683 Mflops TIME HAMILT (CPU) = 1.5, HNS = 3.1, HORB = 0.0, DIAG = 2.6 K= 0.46154 0.46154 0.00000 817 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5976297 -3.5975533 -3.5913967 -3.5913191 -3.5864258 -3.5864102 -3.4736506 -3.4736465 -2.2204290 -2.2204282 -2.2201029 -2.2200660 -2.2200635 -2.2200415 -2.2198611 -2.2198050 -2.2188582 -2.2188524 -1.4128146 -1.4128069 -1.4106204 -1.4105567 -1.4093385 -1.4092878 -0.4147692 -0.4129545 -0.0215188 -0.0205324 0.1359660 0.1360742 0.1681628 0.1781109 0.1876430 0.1876822 0.1882622 0.1991535 0.2594049 0.2682883 0.2757106 0.2788864 0.3518510 0.3533283 0.5709752 0.5794772 0.6199314 0.6293953 0.9917058 0.9940031 1.0393248 1.0598426 1.0602353 1.0629171 1.1059281 1.1251665 1.2712340 1.2850491 1.3531838 1.3650436 1.4445201 1.4629446 1.4651338 1.4678415 1.6359227 1.6667442 1.6986845 1.7306802 1.7788112 1.8078608 1.8119334 1.8324780 1.8332142 1.8609060 1.8790270 1.8971321 1.9083733 1.9345995 1.9599132 1.9787570 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) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1447.621 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1286.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 370.591 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.236 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.46154 0.46154 0.07143 818 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976302 -3.5975534 -3.5913964 -3.5913207 -3.5864265 -3.5864099 -3.4736506 -3.4736465 -2.2204330 -2.2204306 -2.2200995 -2.2200837 -2.2200755 -2.2200574 -2.2198439 -2.2198293 -2.2188677 -2.2188551 -1.4128142 -1.4128060 -1.4106212 -1.4105575 -1.4093385 -1.4092880 -0.4147502 -0.4129494 -0.0213512 -0.0203404 0.1351827 0.1354562 0.1683773 0.1780842 0.1869554 0.1878437 0.1887086 0.1990172 0.2592385 0.2682701 0.2752931 0.2784953 0.3522840 0.3538246 0.5730540 0.5823409 0.6224239 0.6327654 0.9543908 0.9832277 1.0113990 1.0355495 1.0719449 1.1116222 1.1180431 1.1555474 1.2714617 1.2849073 1.3554303 1.3679606 1.4446360 1.4632464 1.4655453 1.4678551 1.6336137 1.6635722 1.6919668 1.7308310 1.7781826 1.8085470 1.8090179 1.8261243 1.8405237 1.8606234 1.8614782 1.9012005 1.9033043 1.9385189 1.9613878 1.9870962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1154.552 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 336.067 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.749 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.46154 0.46154 0.14286 819 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976299 -3.5975542 -3.5913965 -3.5913215 -3.5864268 -3.5864099 -3.4736506 -3.4736466 -2.2204375 -2.2204321 -2.2201072 -2.2201033 -2.2200980 -2.2200814 -2.2198667 -2.2198591 -2.2188856 -2.2188754 -1.4128128 -1.4128041 -1.4106234 -1.4105596 -1.4093386 -1.4092882 -0.4146965 -0.4129351 -0.0208752 -0.0197972 0.1330489 0.1337407 0.1689510 0.1779649 0.1858061 0.1883858 0.1890769 0.1986819 0.2587388 0.2682575 0.2741610 0.2774672 0.3534403 0.3551588 0.5793631 0.5907732 0.6299639 0.6424038 0.9095530 0.9441557 0.9624641 0.9959059 1.1181517 1.1594242 1.1603489 1.1976214 1.2722406 1.2845164 1.3627099 1.3776642 1.4448635 1.4641691 1.4667208 1.4678448 1.6267994 1.6539132 1.6781119 1.7254564 1.7744919 1.8020554 1.8110562 1.8116704 1.8282216 1.8404208 1.8742963 1.8918635 1.9095311 1.9489890 1.9679936 1.9894532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 79 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1740.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1142.268 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 327.093 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.556 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 1.9 K= 0.46154 0.46154 0.21429 820 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976301 -3.5975541 -3.5913973 -3.5913223 -3.5864269 -3.5864102 -3.4736507 -3.4736466 -2.2204414 -2.2204372 -2.2201193 -2.2201137 -2.2201054 -2.2200726 -2.2198860 -2.2198735 -2.2188908 -2.2188829 -1.4128101 -1.4128014 -1.4106267 -1.4105626 -1.4093388 -1.4092886 -0.4146176 -0.4129154 -0.0201727 -0.0189993 0.1300947 0.1312952 0.1697103 0.1776500 0.1846525 0.1891170 0.1891278 0.1983224 0.2579665 0.2682497 0.2725961 0.2761597 0.3549622 0.3569462 0.5899635 0.6042670 0.6424639 0.6572343 0.8662444 0.9025975 0.9157979 0.9519263 1.1684283 1.2017550 1.2079201 1.2365002 1.2742117 1.2839756 1.3765887 1.3965207 1.4448321 1.4657921 1.4676136 1.4684993 1.6154356 1.6368596 1.6633633 1.7140529 1.7573967 1.7668310 1.7970078 1.8192409 1.8205050 1.8356742 1.8826283 1.8861766 1.9191932 1.9380352 1.9465362 1.9809636 1.9886261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 Time for al,bl (hamilt) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1769.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1126.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 323.917 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.025 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.46154 0.46154 0.28571 821 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976312 -3.5975542 -3.5913961 -3.5913224 -3.5864286 -3.5864123 -3.4736507 -3.4736466 -2.2204419 -2.2204366 -2.2201145 -2.2201118 -2.2200999 -2.2200709 -2.2198987 -2.2198897 -2.2189027 -2.2188979 -1.4128069 -1.4127980 -1.4106301 -1.4105659 -1.4093393 -1.4092894 -0.4145292 -0.4128947 -0.0193763 -0.0180927 0.1269548 0.1286212 0.1705334 0.1769774 0.1838178 0.1887806 0.1898876 0.1980897 0.2570601 0.2682483 0.2709487 0.2749527 0.3564738 0.3587372 0.6045820 0.6218458 0.6594298 0.6757311 0.8265436 0.8627422 0.8725414 0.9092030 1.2152604 1.2346700 1.2485290 1.2707140 1.2833987 1.2845165 1.3983987 1.4250640 1.4444567 1.4667237 1.4683221 1.4707495 1.5985453 1.6107161 1.6503372 1.7014498 1.7225820 1.7351457 1.7867020 1.8170268 1.8262545 1.8407622 1.8493300 1.8585822 1.9130023 1.9318898 1.9492718 1.9941041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 719 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 953.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 279.996 Mflops Seclr4(Backtransform (CPU)) : 0.040 252.018 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.2 K= 0.46154 0.46154 0.35714 822 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976316 -3.5975546 -3.5913963 -3.5913230 -3.5864280 -3.5864114 -3.4736507 -3.4736467 -2.2204462 -2.2204414 -2.2201049 -2.2201031 -2.2201013 -2.2200804 -2.2199005 -2.2198934 -2.2188827 -2.2188754 -1.4128042 -1.4127953 -1.4106333 -1.4105688 -1.4093388 -1.4092891 -0.4144475 -0.4128770 -0.0186424 -0.0172564 0.1242207 0.1262376 0.1714145 0.1759298 0.1834698 0.1881846 0.1905462 0.1980472 0.2561988 0.2682467 0.2695308 0.2740368 0.3577179 0.3602109 0.6221254 0.6416452 0.6797939 0.6950614 0.7931189 0.8267817 0.8345267 0.8695901 1.2474460 1.2561149 1.2648833 1.2828880 1.3012790 1.3263251 1.4248972 1.4354924 1.4614428 1.4682946 1.4713756 1.4749899 1.5752947 1.5772075 1.6404705 1.6906646 1.6926110 1.7121671 1.7800342 1.7853539 1.8072507 1.8241683 1.8324775 1.8510175 1.9184640 1.9427167 1.9724886 1.9942352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 949.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 300.787 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.514 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.46154 0.46154 0.42857 823 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976314 -3.5975550 -3.5913962 -3.5913229 -3.5864268 -3.5864101 -3.4736506 -3.4736466 -2.2204441 -2.2204394 -2.2201055 -2.2200845 -2.2200624 -2.2200613 -2.2198946 -2.2198927 -2.2188492 -2.2188430 -1.4128020 -1.4127932 -1.4106353 -1.4105706 -1.4093382 -1.4092886 -0.4143900 -0.4128654 -0.0181250 -0.0166660 0.1223724 0.1246014 0.1723801 0.1746963 0.1834678 0.1875903 0.1909854 0.1981008 0.2555863 0.2682521 0.2685842 0.2734905 0.3585161 0.3611568 0.6394189 0.6596361 0.7000213 0.7092329 0.7709353 0.8001296 0.8056739 0.8357057 1.2615872 1.2674427 1.2674893 1.2825196 1.3433730 1.3729211 1.4229559 1.4443128 1.4539205 1.4730499 1.4856632 1.5014435 1.5460535 1.5512989 1.6347505 1.6756851 1.6830858 1.6983483 1.7446166 1.7550876 1.7848298 1.8188983 1.8365967 1.8584138 1.9275410 1.9512230 1.9900341 1.9972306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1491.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 994.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 305.907 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.464 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.0 K= 0.46154 0.46154 0.50000 824 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5976313 -3.5975549 -3.5913977 -3.5913230 -3.5864264 -3.5864099 -3.4736506 -3.4736466 -2.2204427 -2.2204399 -2.2201062 -2.2201054 -2.2200421 -2.2200418 -2.2198893 -2.2198891 -2.2188325 -2.2188325 -1.4128012 -1.4127929 -1.4106360 -1.4105712 -1.4093378 -1.4092883 -0.4143693 -0.4128614 -0.0179384 -0.0164541 0.1217202 0.1240193 0.1733950 0.1735606 0.1835242 0.1873351 0.1911289 0.1981311 0.2553640 0.2682517 0.2682528 0.2733071 0.3587873 0.3614791 0.6479246 0.6676982 0.7063623 0.7171693 0.7617533 0.7938929 0.7940026 0.8180150 1.2661034 1.2671952 1.2709236 1.2823728 1.3721919 1.3971720 1.4108114 1.4406462 1.4498386 1.4735879 1.4935422 1.5176922 1.5327235 1.5406257 1.6331337 1.6710461 1.6799862 1.6925149 1.7276114 1.7380421 1.7828038 1.8175131 1.8381079 1.8610333 1.9318718 1.9546627 1.9872479 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) : 0.0 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 944.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 340.921 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.683 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.46154 0.50000 0.00000 825 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5976152 -3.5976152 -3.5913364 -3.5913364 -3.5864175 -3.5864175 -3.4736483 -3.4736483 -2.2204287 -2.2204287 -2.2200799 -2.2200799 -2.2200716 -2.2200716 -2.2198107 -2.2198107 -2.2188536 -2.2188536 -1.4128219 -1.4128219 -1.4105769 -1.4105769 -1.4093230 -1.4093230 -0.4132901 -0.4132901 -0.0218222 -0.0218222 0.1362600 0.1362600 0.1745311 0.1745311 0.1873486 0.1873486 0.1942402 0.1942402 0.2644361 0.2644361 0.2742338 0.2742338 0.3521764 0.3521764 0.5761719 0.5761719 0.6204122 0.6204122 0.9994308 0.9994308 1.0465623 1.0465623 1.0671575 1.0671575 1.1049788 1.1049788 1.2914877 1.2914877 1.3766265 1.3766265 1.4328558 1.4328558 1.4600023 1.4600023 1.6540869 1.6540869 1.7353102 1.7353102 1.7852620 1.7852620 1.8261854 1.8261854 1.8573280 1.8573280 1.8791515 1.8791515 1.9107180 1.9107180 1.9606100 1.9606100 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) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1689.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1013.985 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 328.606 Mflops Seclr4(Backtransform (CPU)) : 0.040 244.366 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 0.46154 0.50000 0.07143 826 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976157 -3.5976157 -3.5913369 -3.5913369 -3.5864181 -3.5864181 -3.4736483 -3.4736483 -2.2204334 -2.2204334 -2.2201064 -2.2201064 -2.2200849 -2.2200849 -2.2198434 -2.2198434 -2.2188705 -2.2188705 -1.4128214 -1.4128214 -1.4105777 -1.4105777 -1.4093233 -1.4093233 -0.4132788 -0.4132788 -0.0216378 -0.0216378 0.1355948 0.1355948 0.1746237 0.1746237 0.1873831 0.1873831 0.1940477 0.1940477 0.2642581 0.2642581 0.2738887 0.2738887 0.3526197 0.3526197 0.5787564 0.5787564 0.6232938 0.6232938 0.9724271 0.9724271 1.0202842 1.0202842 1.0924148 1.0924148 1.1346768 1.1346768 1.2916320 1.2916320 1.3786309 1.3786309 1.4331307 1.4331307 1.4602484 1.4602484 1.6513565 1.6513565 1.7299330 1.7299330 1.7878830 1.7878830 1.8222483 1.8222483 1.8494551 1.8494551 1.8828813 1.8828813 1.9093882 1.9093882 1.9665558 1.9665558 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) : 0.1 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1314.426 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 755.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 187.033 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.822 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 3.1 K= 0.46154 0.50000 0.14286 827 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976153 -3.5976153 -3.5913366 -3.5913366 -3.5864181 -3.5864181 -3.4736483 -3.4736483 -2.2204324 -2.2204324 -2.2201062 -2.2201062 -2.2200674 -2.2200674 -2.2198680 -2.2198680 -2.2188851 -2.2188851 -1.4128192 -1.4128192 -1.4105798 -1.4105798 -1.4093236 -1.4093236 -0.4132457 -0.4132457 -0.0211124 -0.0211124 0.1337601 0.1337601 0.1748831 0.1748831 0.1873970 0.1873970 0.1935952 0.1935952 0.2637334 0.2637334 0.2730289 0.2730289 0.3538210 0.3538210 0.5864229 0.5864229 0.6317766 0.6317766 0.9292051 0.9292051 0.9755663 0.9755663 1.1395333 1.1395333 1.1796992 1.1796992 1.2921537 1.2921537 1.3852594 1.3852594 1.4338943 1.4338943 1.4609597 1.4609597 1.6432803 1.6432803 1.7175315 1.7175315 1.7890751 1.7890751 1.8150254 1.8150254 1.8245017 1.8245017 1.8908415 1.8908415 1.9190730 1.9190730 1.9728756 1.9728756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1704.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 619.759 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.497 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.46154 0.50000 0.21429 828 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976158 -3.5976158 -3.5913362 -3.5913362 -3.5864182 -3.5864182 -3.4736483 -3.4736483 -2.2204344 -2.2204344 -2.2201092 -2.2201092 -2.2200668 -2.2200668 -2.2198812 -2.2198812 -2.2188834 -2.2188834 -1.4128163 -1.4128163 -1.4105829 -1.4105829 -1.4093237 -1.4093237 -0.4131977 -0.4131977 -0.0203402 -0.0203402 0.1311633 0.1311633 0.1752368 0.1752368 0.1871387 0.1871387 0.1931895 0.1931895 0.2628627 0.2628627 0.2720239 0.2720239 0.3554122 0.3554122 0.5988541 0.5988541 0.6453605 0.6453605 0.8859016 0.8859016 0.9305680 0.9305680 1.1886680 1.1886680 1.2229178 1.2229178 1.2934405 1.2934405 1.3982356 1.3982356 1.4349464 1.4349464 1.4620228 1.4620228 1.6296098 1.6296098 1.7028845 1.7028845 1.7689955 1.7689955 1.7951466 1.7951466 1.8250259 1.8250259 1.8872919 1.8872919 1.9372626 1.9372626 1.9505333 1.9505333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 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) 70 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1097.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 592.457 Mflops Seclr4(Backtransform (CPU)) : 0.020 505.440 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.2 K= 0.46154 0.50000 0.28571 829 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976163 -3.5976163 -3.5913375 -3.5913375 -3.5864203 -3.5864203 -3.4736483 -3.4736483 -2.2204405 -2.2204405 -2.2201170 -2.2201170 -2.2200827 -2.2200827 -2.2198920 -2.2198920 -2.2188993 -2.2188993 -1.4128134 -1.4128134 -1.4105863 -1.4105863 -1.4093246 -1.4093246 -0.4131450 -0.4131450 -0.0194643 -0.0194643 0.1283427 0.1283427 0.1756199 0.1756199 0.1864609 0.1864609 0.1930699 0.1930699 0.2617563 0.2617563 0.2711796 0.2711796 0.3569999 0.3569999 0.6153409 0.6153409 0.6631771 0.6631771 0.8453180 0.8453180 0.8878871 0.8878871 1.2319439 1.2319439 1.2618550 1.2618550 1.2973376 1.2973376 1.4188849 1.4188849 1.4362522 1.4362522 1.4634443 1.4634443 1.6089218 1.6089218 1.6885188 1.6885188 1.7336792 1.7336792 1.7865893 1.7865893 1.8328953 1.8328953 1.8491387 1.8491387 1.9294331 1.9294331 1.9745987 1.9745987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 720 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1066.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 401.342 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.320 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.46154 0.50000 0.35714 830 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976171 -3.5976171 -3.5913382 -3.5913382 -3.5864191 -3.5864191 -3.4736483 -3.4736483 -2.2204440 -2.2204440 -2.2201059 -2.2201059 -2.2200997 -2.2200997 -2.2198993 -2.2198993 -2.2188745 -2.2188745 -1.4128108 -1.4128108 -1.4105893 -1.4105893 -1.4093241 -1.4093241 -0.4130970 -0.4130970 -0.0186567 -0.0186567 0.1258466 0.1258466 0.1759885 0.1759885 0.1855654 0.1855654 0.1932111 0.1932111 0.2606757 0.2606757 0.2706226 0.2706226 0.3583082 0.3583082 0.6343734 0.6343734 0.6835886 0.6835886 0.8096632 0.8096632 0.8491402 0.8491402 1.2585722 1.2585722 1.2879162 1.2879162 1.3185735 1.3185735 1.4322384 1.4322384 1.4475257 1.4475257 1.4677339 1.4677339 1.5806459 1.5806459 1.6761380 1.6761380 1.7075999 1.7075999 1.7762253 1.7762253 1.8004747 1.8004747 1.8406138 1.8406138 1.9350085 1.9350085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 714 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) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1103.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 337.032 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 0.46154 0.50000 0.42857 831 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5976169 -3.5976169 -3.5913382 -3.5913382 -3.5864184 -3.5864184 -3.4736483 -3.4736483 -2.2204420 -2.2204420 -2.2201068 -2.2201068 -2.2200679 -2.2200679 -2.2198949 -2.2198949 -2.2188503 -2.2188503 -1.4128087 -1.4128087 -1.4105911 -1.4105911 -1.4093237 -1.4093237 -0.4130635 -0.4130635 -0.0180865 -0.0180865 0.1241398 0.1241398 0.1762697 0.1762697 0.1848269 0.1848269 0.1933966 0.1933966 0.2598987 0.2598987 0.2703216 0.2703216 0.3591471 0.3591471 0.6523379 0.6523379 0.7026031 0.7026031 0.7834167 0.7834167 0.8175008 0.8175008 1.2697033 1.2697033 1.2943931 1.2943931 1.3600413 1.3600413 1.4271125 1.4271125 1.4556897 1.4556897 1.4872027 1.4872027 1.5519428 1.5519428 1.6678541 1.6678541 1.6937140 1.6937140 1.7451481 1.7451481 1.7841794 1.7841794 1.8457461 1.8457461 1.9420994 1.9420994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1491.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 320.278 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.263 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.46154 0.50000 0.50000 832 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5976168 -3.5976168 -3.5913382 -3.5913382 -3.5864180 -3.5864180 -3.4736483 -3.4736483 -2.2204404 -2.2204404 -2.2201068 -2.2201068 -2.2200439 -2.2200439 -2.2198897 -2.2198897 -2.2188328 -2.2188328 -1.4128079 -1.4128079 -1.4105918 -1.4105918 -1.4093234 -1.4093234 -0.4130515 -0.4130515 -0.0178807 -0.0178807 0.1235340 0.1235340 0.1763783 0.1763783 0.1845428 0.1845428 0.1934740 0.1934740 0.2596182 0.2596182 0.2702267 0.2702267 0.3594339 0.3594339 0.6607677 0.6607677 0.7110899 0.7110899 0.7740806 0.7740806 0.8029673 0.8029673 1.2725108 1.2725108 1.2961590 1.2961590 1.3868632 1.3868632 1.4165863 1.4165863 1.4555578 1.4555578 1.4999046 1.4999046 1.5389781 1.5389781 1.6650827 1.6650827 1.6893446 1.6893446 1.7280213 1.7280213 1.7820752 1.7820752 1.8475586 1.8475586 1.9452116 1.9452116 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1478.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 559.783 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.024 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 1.1 K= 0.50000 0.50000 0.00000 833 MATRIX SIZE 698 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5976400 -3.5976400 -3.5913123 -3.5913123 -3.5864176 -3.5864176 -3.4736479 -3.4736479 -2.2204295 -2.2204295 -2.2200817 -2.2200817 -2.2200402 -2.2200402 -2.2198103 -2.2198103 -2.2188456 -2.2188456 -1.4128323 -1.4128323 -1.4105645 -1.4105645 -1.4093339 -1.4093339 -0.4127183 -0.4127183 -0.0226013 -0.0226013 0.1364894 0.1364894 0.1772793 0.1772793 0.1865293 0.1865293 0.1941650 0.1941650 0.2675047 0.2675047 0.2684939 0.2684939 0.3517139 0.3517139 0.5780163 0.5780163 0.6152542 0.6152542 1.0047624 1.0047624 1.0608378 1.0608378 1.0617365 1.0617365 1.0892926 1.0892926 1.3111283 1.3111283 1.3893261 1.3893261 1.4272592 1.4272592 1.4373947 1.4373947 1.6595234 1.6595234 1.7692864 1.7692864 1.7875604 1.7875604 1.7944376 1.7944376 1.8724955 1.8724955 1.8802343 1.8802343 1.8993442 1.8993442 1.9490992 1.9490992 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1478.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 509.466 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.024 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.50000 0.50000 0.07143 834 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5976390 -3.5976390 -3.5913135 -3.5913135 -3.5864172 -3.5864172 -3.4736479 -3.4736479 -2.2204289 -2.2204289 -2.2200734 -2.2200734 -2.2200734 -2.2200734 -2.2198109 -2.2198109 -2.2188553 -2.2188553 -1.4128319 -1.4128319 -1.4105651 -1.4105651 -1.4093339 -1.4093339 -0.4127064 -0.4127064 -0.0224100 -0.0224100 0.1358560 0.1358560 0.1773397 0.1773397 0.1867264 0.1867264 0.1938064 0.1938064 0.2669720 0.2669720 0.2684901 0.2684901 0.3521525 0.3521525 0.5808522 0.5808522 0.6179537 0.6179537 0.9823231 0.9823231 1.0106601 1.0106601 1.1121647 1.1121647 1.1135415 1.1135415 1.3110386 1.3110386 1.3910894 1.3910894 1.4275142 1.4275142 1.4377811 1.4377811 1.6568447 1.6568447 1.7625074 1.7625074 1.7805911 1.7805911 1.8019305 1.8019305 1.8570194 1.8570194 1.8900232 1.8900232 1.8998394 1.8998394 1.9553985 1.9553985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1376.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 513.134 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.497 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.50000 0.50000 0.14286 835 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5976391 -3.5976391 -3.5913145 -3.5913145 -3.5864180 -3.5864180 -3.4736480 -3.4736480 -2.2204332 -2.2204332 -2.2201076 -2.2201076 -2.2200886 -2.2200886 -2.2198688 -2.2198688 -2.2188885 -2.2188885 -1.4128304 -1.4128304 -1.4105673 -1.4105673 -1.4093346 -1.4093346 -0.4126753 -0.4126753 -0.0218705 -0.0218705 0.1340956 0.1340956 0.1774998 0.1774998 0.1872817 0.1872817 0.1927930 0.1927930 0.2655301 0.2655301 0.2684641 0.2684641 0.3533004 0.3533004 0.5892072 0.5892072 0.6259353 0.6259353 0.9420231 0.9420231 0.9614598 0.9614598 1.1592240 1.1592240 1.1615324 1.1615324 1.3107884 1.3107884 1.3968461 1.3968461 1.4281928 1.4281928 1.4388663 1.4388663 1.6488485 1.6488485 1.7471923 1.7471923 1.7719592 1.7719592 1.8121152 1.8121152 1.8206911 1.8206911 1.8997255 1.8997255 1.9143056 1.9143056 1.9691549 1.9691549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 80 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 917.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 272.694 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.067 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 0.50000 0.50000 0.21429 836 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5976391 -3.5976391 -3.5913146 -3.5913146 -3.5864178 -3.5864178 -3.4736480 -3.4736480 -2.2204336 -2.2204336 -2.2201056 -2.2201056 -2.2200917 -2.2200917 -2.2198710 -2.2198710 -2.2188878 -2.2188878 -1.4128274 -1.4128274 -1.4105701 -1.4105701 -1.4093347 -1.4093347 -0.4126288 -0.4126288 -0.0210744 -0.0210744 0.1315920 0.1315920 0.1777758 0.1777758 0.1880400 0.1880400 0.1913048 0.1913048 0.2635782 0.2635782 0.2684627 0.2684627 0.3548330 0.3548330 0.6025845 0.6025845 0.6388789 0.6388789 0.8999870 0.8999870 0.9146658 0.9146658 1.2066246 1.2066246 1.2100553 1.2100553 1.3104289 1.3104289 1.4080916 1.4080916 1.4290161 1.4290161 1.4404799 1.4404799 1.6352296 1.6352296 1.7301495 1.7301495 1.7643118 1.7643118 1.7772333 1.7772333 1.8219865 1.8219865 1.8881332 1.8881332 1.9462257 1.9462257 1.9538975 1.9538975 1.9861195 1.9861195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 726 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1594.405 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 933.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 364.435 Mflops Seclr4(Backtransform (CPU)) : 0.020 513.899 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.7, HORB = 0.0, DIAG = 1.9 K= 0.50000 0.50000 0.28571 837 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5976409 -3.5976409 -3.5913159 -3.5913159 -3.5864207 -3.5864207 -3.4736481 -3.4736481 -2.2204430 -2.2204430 -2.2201270 -2.2201270 -2.2201064 -2.2201064 -2.2199029 -2.2199029 -2.2189037 -2.2189037 -1.4128246 -1.4128246 -1.4105739 -1.4105739 -1.4093360 -1.4093360 -0.4125788 -0.4125788 -0.0201721 -0.0201721 0.1288547 0.1288547 0.1781496 0.1781496 0.1888066 0.1888066 0.1895840 0.1895840 0.2615640 0.2615640 0.2684490 0.2684490 0.3563580 0.3563580 0.6200116 0.6200116 0.6562015 0.6562015 0.8595367 0.8595367 0.8713766 0.8713766 1.2436357 1.2436357 1.2623357 1.2623357 1.3100214 1.3100214 1.4267930 1.4267930 1.4294027 1.4294027 1.4423298 1.4423298 1.6145331 1.6145331 1.7148325 1.7148325 1.7367810 1.7367810 1.7578201 1.7578201 1.8306670 1.8306670 1.8450884 1.8450884 1.9405889 1.9405889 1.9819145 1.9819145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 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) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 70 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) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1370.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 331.227 Mflops Seclr4(Backtransform (CPU)) : 0.020 489.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.50000 0.35714 838 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5976410 -3.5976410 -3.5913158 -3.5913158 -3.5864184 -3.5864184 -3.4736480 -3.4736480 -2.2204430 -2.2204430 -2.2201066 -2.2201066 -2.2200950 -2.2200950 -2.2198977 -2.2198977 -2.2188692 -2.2188692 -1.4128216 -1.4128216 -1.4105766 -1.4105766 -1.4093352 -1.4093352 -0.4125321 -0.4125321 -0.0193384 -0.0193384 0.1264226 0.1264226 0.1786114 0.1786114 0.1879438 0.1879438 0.1894802 0.1894802 0.2598762 0.2598762 0.2684587 0.2684587 0.3576257 0.3576257 0.6396288 0.6396288 0.6768710 0.6768710 0.8222944 0.8222944 0.8334177 0.8334177 1.2693707 1.2693707 1.3096392 1.3096392 1.3137178 1.3137178 1.4281431 1.4281431 1.4440585 1.4440585 1.4528530 1.4528530 1.5859547 1.5859547 1.7029621 1.7029621 1.7072475 1.7072475 1.7517622 1.7517622 1.7927788 1.7927788 1.8377331 1.8377331 1.9442003 1.9442003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.2 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1057.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 385.569 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.499 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.6, HORB = 0.0, DIAG = 1.7 K= 0.50000 0.50000 0.42857 839 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5976410 -3.5976410 -3.5913159 -3.5913159 -3.5864185 -3.5864185 -3.4736480 -3.4736480 -2.2204431 -2.2204431 -2.2201082 -2.2201082 -2.2200902 -2.2200902 -2.2199009 -2.2199009 -2.2188695 -2.2188695 -1.4128195 -1.4128195 -1.4105786 -1.4105786 -1.4093354 -1.4093354 -0.4125000 -0.4125000 -0.0187504 -0.0187504 0.1247532 0.1247532 0.1790391 0.1790391 0.1867094 0.1867094 0.1899164 0.1899164 0.2587681 0.2587681 0.2684569 0.2684569 0.3584339 0.3584339 0.6574106 0.6574106 0.6981550 0.6981550 0.7910767 0.7910767 0.8046963 0.8046963 1.2835847 1.2835847 1.3093433 1.3093433 1.3600703 1.3600703 1.4224439 1.4224439 1.4452899 1.4452899 1.4794842 1.4794842 1.5560305 1.5560305 1.6910011 1.6910011 1.6954745 1.6954745 1.7380073 1.7380073 1.7601344 1.7601344 1.8422040 1.8422040 1.9497658 1.9497658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1084.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 387.979 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.263 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.50000 0.50000 0.50000 840 MATRIX SIZE 710 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5976406 -3.5976406 -3.5913160 -3.5913160 -3.5864179 -3.5864179 -3.4736480 -3.4736480 -2.2204395 -2.2204395 -2.2201079 -2.2201079 -2.2200458 -2.2200458 -2.2198903 -2.2198903 -2.2188332 -2.2188332 -1.4128186 -1.4128186 -1.4105790 -1.4105790 -1.4093348 -1.4093348 -0.4124884 -0.4124884 -0.0185382 -0.0185382 0.1241600 0.1241600 0.1792266 0.1792266 0.1862415 0.1862415 0.1900709 0.1900709 0.2583846 0.2583846 0.2684583 0.2684583 0.3587117 0.3587117 0.6653530 0.6653530 0.7098038 0.7098038 0.7761234 0.7761234 0.7931215 0.7931215 1.2880172 1.2880172 1.3092247 1.3092247 1.3866997 1.3866997 1.4129180 1.4129180 1.4457391 1.4457391 1.4917905 1.4917905 1.5419765 1.5419765 1.6860073 1.6860073 1.6929187 1.6929187 1.7240332 1.7240332 1.7553731 1.7553731 1.8437562 1.8437562 1.9522474 1.9522474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 840 ===> TOTAL CPU TIME: 2.8 (INIT = 0.1 + K-POINTS = 2.7) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.3 + K-POINTS = 0.4) Maximum WALL clock time: 357.565140962601 Maximum CPU time: 3284.36000000000