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) : 0.1 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) : 0.0 Time for VxV (hns) : 1.6 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)) : 0.460 787.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 206.534 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.298 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.7, HORB = 0.0, DIAG = 2.9 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) : 0.3 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) : 1.2 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)) : 0.430 814.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.750 124.588 Mflops Seclr4(Backtransform (CPU)) : 0.020 465.961 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 1.0 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)) : 0.530 686.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 205.647 Mflops Seclr4(Backtransform (CPU)) : 0.020 477.934 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.0 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) : 2.0 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)) : 0.580 659.754 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 196.992 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.134 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.1, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.1 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)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 597.902 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.420 149.184 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 4.1 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 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) : 0.0 Time for VxV (hns) : 1.4 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)) : 0.560 683.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.630 140.554 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.134 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 4.3 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) : 0.0 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 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)) : 0.530 733.994 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 245.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1464.618 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 775.386 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 263.631 Mflops Seclr4(Backtransform (CPU)) : 0.020 511.818 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 2.6 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) : 0.2 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) : 1.3 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.380 267.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.030 121.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 963.917 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 5.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 0.620 584.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.170 115.897 Mflops Seclr4(Backtransform (CPU)) : 0.010 953.192 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 4.9 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 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) : 0.0 Time for VxV (hns) : 1.0 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)) : 0.490 736.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 190.976 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.840 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.0 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)) : 0.480 767.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.660 105.465 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.1, HORB = 0.0, DIAG = 5.2 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) : 0.0 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) : 2.5 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)) : 0.740 510.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.350 150.421 Mflops Seclr4(Backtransform (CPU)) : 0.010 980.117 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.6, HORB = 0.0, DIAG = 4.1 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) : 0.0 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)) : 1.340 287.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 210.835 Mflops Seclr4(Backtransform (CPU)) : 0.010 993.720 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.9 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.2 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)) : 0.550 710.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.910 133.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 500.963 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 4.5 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) : 0.1 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) : 1.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2143.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 838.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.740 187.751 Mflops Seclr4(Backtransform (CPU)) : 0.020 503.485 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.3 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.5 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) : 0.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.510 236.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 191.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.263 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 4.0 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 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)) : 0.370 992.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 302.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 917.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 293.063 Mflops Seclr4(Backtransform (CPU)) : 0.010 961.230 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3136.392 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1447.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 304.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 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) : 1.3 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1417.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 750.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 218.038 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.1 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)) : 0.490 810.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.620 146.249 Mflops Seclr4(Backtransform (CPU)) : 0.030 337.641 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 1.3 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)) : 0.580 670.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 264.637 Mflops Seclr4(Backtransform (CPU)) : 0.020 499.594 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.0 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3215.236 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 584.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 217.062 Mflops Seclr4(Backtransform (CPU)) : 0.020 503.485 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 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)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 604.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.330 147.588 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.590 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 4.0 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 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)) : 0.530 695.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 174.900 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.2 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) : 0.5 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) : 0.0 Time for VxV (hns) : 1.9 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)) : 0.500 746.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 224.173 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.0, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 1.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1058.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 705.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.570 142.326 Mflops Seclr4(Backtransform (CPU)) : 0.050 197.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 4.3 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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)) : 0.050 2647.102 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 610.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 203.623 Mflops Seclr4(Backtransform (CPU)) : 0.040 253.230 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 3.3 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) : 0.1 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) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2679.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 535.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.120 171.772 Mflops Seclr4(Backtransform (CPU)) : 0.030 340.402 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.9 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 2.7 Wall Time for VxV (hns) : 0.3 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2614.821 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.990 396.185 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.300 158.474 Mflops Seclr4(Backtransform (CPU)) : 0.030 334.890 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.8, HORB = 0.0, DIAG = 4.4 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3215.236 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.830 210.835 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 226.625 Mflops Seclr4(Backtransform (CPU)) : 0.020 496.860 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 4.2 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 884.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.050 162.490 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.409 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.3 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) : 1.0 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)) : 0.380 965.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 221.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 974.046 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for legendre (hamilt) : 0.2 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) : 0.1 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)) : 0.040 3136.392 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 588.074 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.400 147.595 Mflops Seclr4(Backtransform (CPU)) : 0.010 977.407 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 4.1 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) : 0.2 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) : 0.0 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2551.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 375.154 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.360 117.021 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.067 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 5.5 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) : 0.1 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) : 2.1 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2161.206 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 627.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.160 100.521 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 5.9 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2657.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.170 340.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.370 121.644 Mflops Seclr4(Backtransform (CPU)) : 0.020 507.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 5.6 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.3 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)) : 0.670 587.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.070 129.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 503.708 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 4.8 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) : 0.1 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) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1661.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 797.377 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 285.798 Mflops Seclr4(Backtransform (CPU)) : 0.020 507.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.5 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) : 0.2 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 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) : 0.9 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3123.378 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.240 302.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 356.957 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.849 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.4 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) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3188.810 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1006.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 342.423 Mflops Seclr4(Backtransform (CPU)) : 0.020 500.722 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.750 170.774 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.770 499.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 224.702 Mflops Seclr4(Backtransform (CPU)) : 0.030 334.735 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.8 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)) : 0.750 514.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.770 136.456 Mflops Seclr4(Backtransform (CPU)) : 0.020 496.860 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 4.6 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 1.4 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2134.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 422.242 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.160 123.154 Mflops Seclr4(Backtransform (CPU)) : 0.020 495.496 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 5.1 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) : 0.0 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) : 1.6 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1627.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 558.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 224.493 Mflops Seclr4(Backtransform (CPU)) : 0.020 500.963 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 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) : 0.0 Time for VxV (hns) : 1.8 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)) : 0.410 956.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 270.966 Mflops Seclr4(Backtransform (CPU)) : 0.020 502.335 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 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) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2636.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 693.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.010 175.170 Mflops Seclr4(Backtransform (CPU)) : 0.040 252.542 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 3.7 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) : 0.1 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) : 0.6 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) : 1.0 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)) : 0.460 842.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.710 190.613 Mflops Seclr4(Backtransform (CPU)) : 0.030 341.008 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 3.3 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 3.2 Wall Time for VxV (hns) : 0.1 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1814.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 482.377 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.120 123.326 Mflops Seclr4(Backtransform (CPU)) : 0.170 59.519 Mflops TIME HAMILT (CPU) = 0.7, HNS = 3.2, HORB = 0.0, DIAG = 5.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 1.4 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)) : 0.270 1417.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 455.544 Mflops Seclr4(Backtransform (CPU)) : 0.040 253.655 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1062.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 490.586 Mflops Seclr4(Backtransform (CPU)) : 0.090 111.272 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.0 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 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)) : 1.220 419.935 Mflops Seclr4(Backtransform (CPU)) : 0.040 251.051 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 1.9 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)) : 0.410 937.172 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 322.214 Mflops Seclr4(Backtransform (CPU)) : 0.030 334.735 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.1 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)) : 0.240 1601.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 602.730 Mflops Seclr4(Backtransform (CPU)) : 0.030 334.735 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.8 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)) : 0.060 2179.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1508.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 528.247 Mflops Seclr4(Backtransform (CPU)) : 0.020 509.033 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.310 98.580 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 704.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 358.723 Mflops Seclr4(Backtransform (CPU)) : 0.080 127.878 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.0 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1601.002 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 784.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 306.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 508.709 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.3 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) : 0.1 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)) : 0.080 1627.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 685.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.840 183.389 Mflops Seclr4(Backtransform (CPU)) : 0.030 338.429 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 1.2 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)) : 0.420 896.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 262.734 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.147 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1265.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 825.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.220 157.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.978 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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 4199.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 741.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 296.418 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.3 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)) : 0.530 701.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 369.846 Mflops Seclr4(Backtransform (CPU)) : 0.040 242.325 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 1.8 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)) : 0.490 774.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 282.684 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.610 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.4 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)) : 0.450 805.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 303.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 482.951 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.0 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)) : 0.390 961.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 225.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.849 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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)) : 0.060 2108.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1224.205 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 337.336 Mflops Seclr4(Backtransform (CPU)) : 0.140 70.202 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 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)) : 0.090 1388.168 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 694.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 288.867 Mflops Seclr4(Backtransform (CPU)) : 0.150 64.980 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1388.168 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.700 220.474 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 301.048 Mflops Seclr4(Backtransform (CPU)) : 0.090 108.300 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 3.5 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 0.270 1382.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 350.468 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 572.626 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 944.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.220 156.494 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 3.9 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) : 0.0 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) : 1.3 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)) : 0.550 690.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 197.658 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.610 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 1.2 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 953.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 688.324 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.300 150.180 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.409 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 4.0 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) : 0.1 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) : 0.2 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)) : 0.410 906.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 263.613 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.101 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 752.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 305.260 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.8 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) : 2.8 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)) : 0.460 794.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 226.683 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.637 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.9, HORB = 0.0, DIAG = 2.7 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) : 0.0 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)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 771.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 376.739 Mflops Seclr4(Backtransform (CPU)) : 0.040 241.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, 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) : 0.1 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) : 0.6 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) : 1.1 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)) : 1.570 238.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 504.788 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.351 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.6 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) : 0.0 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)) : 0.060 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 990.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 296.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1370.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 804.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 324.690 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.202 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 884.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1376.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 576.271 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, 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) : 0.0 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) : 0.4 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)) : 0.410 921.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 221.013 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.029 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.890 197.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 352.953 Mflops Seclr4(Backtransform (CPU)) : 0.050 194.400 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.6 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)) : 0.400 937.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 387.396 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.901 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.2 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)) : 0.460 801.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 282.453 Mflops Seclr4(Backtransform (CPU)) : 0.210 45.901 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.5 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) : 0.5 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)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 837.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 402.844 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.2 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) : 1.1 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)) : 1.170 425.354 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 74 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)) : 1.210 407.875 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.906 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4164.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 814.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 423.509 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.351 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 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)) : 0.380 998.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 341.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.242 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 818.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 231.255 Mflops Seclr4(Backtransform (CPU)) : 0.120 81.451 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.0 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)) : 0.470 800.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 315.612 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1000.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 268.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.202 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 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) : 1.5 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)) : 0.490 739.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 227.967 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.6, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 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) : 1.0 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)) : 0.460 801.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 232.924 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.7 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) : 0.3 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) : 0.0 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 696.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.570 660.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 319.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.4, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 1.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 836.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 965.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 336.794 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.8 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) : 0.0 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 790.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 308.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.863 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.3, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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) : 1.3 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)) : 0.540 699.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 224.960 Mflops Seclr4(Backtransform (CPU)) : 0.090 107.450 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.780 205.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 377.805 Mflops Seclr4(Backtransform (CPU)) : 0.020 472.883 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1019.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 489.416 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.410 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.4 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) : 0.0 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 75 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)) : 1.250 391.532 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 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)) : 1.500 242.663 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 457.855 Mflops Seclr4(Backtransform (CPU)) : 0.040 242.153 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.6 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) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 767.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 306.534 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.289 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, 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) : 0.1 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) : 0.5 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)) : 0.500 752.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 295.190 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 850.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 349.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 975.091 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1254.557 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 896.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 468.993 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.0 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)) : 0.180 685.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1156.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 352.520 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.906 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.0 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 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 818.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 319.632 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.875 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.2 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)) : 2.340 207.404 Mflops Seclr4(Backtransform (CPU)) : 0.040 242.153 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 394.690 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 226.581 Mflops Seclr4(Backtransform (CPU)) : 0.180 54.114 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 3.3 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) : 0.0 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) : 0.2 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)) : 0.070 1647.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 887.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 299.522 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.109 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 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) : 0.2 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 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 961.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 487.368 Mflops Seclr4(Backtransform (CPU)) : 0.060 159.758 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.3 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)) : 0.250 1449.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 320.059 Mflops Seclr4(Backtransform (CPU)) : 0.050 190.638 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 1.0 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)) : 0.460 781.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 301.405 Mflops Seclr4(Backtransform (CPU)) : 0.110 86.168 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.2 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) : 0.3 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) : 0.3 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)) : 0.420 877.623 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 341.298 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.783 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.4 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)) : 0.490 771.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.130 160.994 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.029 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 1.1 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)) : 0.520 745.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 242.517 Mflops Seclr4(Backtransform (CPU)) : 0.040 249.113 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2187.960 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 895.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 261.249 Mflops Seclr4(Backtransform (CPU)) : 0.020 503.708 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 1.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2614.821 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 817.132 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 273.803 Mflops Seclr4(Backtransform (CPU)) : 0.030 339.355 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.440 834.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 315.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.410 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.0 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)) : 0.440 844.761 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.200 154.873 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 3.7 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) : 0.2 Time for overlaps (hamilt) : 0.0 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) : 0.0 Time for VxV (hns) : 0.6 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)) : 0.490 758.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 344.162 Mflops Seclr4(Backtransform (CPU)) : 0.050 193.860 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3123.378 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 797.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 197.526 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.901 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 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) : 1.9 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)) : 0.290 1314.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 479.344 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.773 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.0, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1883.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 681.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 259.735 Mflops Seclr4(Backtransform (CPU)) : 0.150 67.344 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.8 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2636.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.590 248.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 337.989 Mflops Seclr4(Backtransform (CPU)) : 0.020 505.084 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1089.509 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 800.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 326.853 Mflops Seclr4(Backtransform (CPU)) : 0.020 509.033 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.2 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)) : 0.230 1582.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 359.501 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.1 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)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.720 216.102 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 604.382 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.113 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 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)) : 0.420 911.089 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 236.208 Mflops Seclr4(Backtransform (CPU)) : 0.120 82.356 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.8 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) : 0.2 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4251.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 637.762 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 268.531 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.067 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 1.9 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)) : 0.610 632.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 325.594 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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)) : 0.040 3241.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 997.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 603.127 Mflops Seclr4(Backtransform (CPU)) : 0.020 499.594 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4322.411 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1051.397 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 498.740 Mflops Seclr4(Backtransform (CPU)) : 0.050 199.837 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4393.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1719.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 311.990 Mflops Seclr4(Backtransform (CPU)) : 0.050 202.033 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 780.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 244.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 974.046 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 725.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 379.637 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.499 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 1.3 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)) : 1.750 216.859 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 275.002 Mflops Seclr4(Backtransform (CPU)) : 0.100 98.283 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 3.7 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) : 0.0 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1423.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1011.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 271.069 Mflops Seclr4(Backtransform (CPU)) : 0.020 495.496 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 989.303 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 857.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 220.789 Mflops Seclr4(Backtransform (CPU)) : 0.020 496.860 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4340.199 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 887.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 242.244 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.976 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4340.199 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 710.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 306.367 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.976 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 2.1 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)) : 0.500 790.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 376.616 Mflops Seclr4(Backtransform (CPU)) : 0.020 505.084 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.3, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 857.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 375.167 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.8 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)) : 0.610 611.882 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.800 177.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 984.960 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.7 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)) : 1.480 337.662 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.849 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.9 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)) : 0.030 4269.340 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1038.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 355.778 Mflops Seclr4(Backtransform (CPU)) : 0.050 198.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 1.6 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)) : 0.470 820.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 342.959 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 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) : 1.2 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)) : 0.380 1023.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 299.820 Mflops Seclr4(Backtransform (CPU)) : 0.130 76.861 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 2.3 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 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) : 2.5 Wall Time for VxV (hns) : 0.3 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1318.156 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 859.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 325.471 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.722 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.7, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.1 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)) : 0.130 1030.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1218.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 332.876 Mflops Seclr4(Backtransform (CPU)) : 0.090 113.467 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.1 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)) : 0.040 3149.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 921.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 196.840 Mflops Seclr4(Backtransform (CPU)) : 0.300 33.542 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 3.3 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) : 0.0 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) : 1.2 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)) : 0.550 687.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 244.617 Mflops Seclr4(Backtransform (CPU)) : 0.030 335.418 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 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) : 0.0 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 903.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 267.727 Mflops Seclr4(Backtransform (CPU)) : 0.040 252.260 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 2.4 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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)) : 0.050 2561.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 784.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 272.511 Mflops Seclr4(Backtransform (CPU)) : 0.030 334.735 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 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) : 1.0 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)) : 0.450 853.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 253.624 Mflops Seclr4(Backtransform (CPU)) : 0.030 334.735 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2561.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 738.924 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.380 215.261 Mflops Seclr4(Backtransform (CPU)) : 0.020 495.496 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.8, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 1.3 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)) : 0.530 721.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 241.805 Mflops Seclr4(Backtransform (CPU)) : 0.010 1001.444 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 2.3 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)) : 0.490 800.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 257.618 Mflops Seclr4(Backtransform (CPU)) : 0.030 339.355 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.5, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.2 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)) : 0.460 825.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 267.727 Mflops Seclr4(Backtransform (CPU)) : 0.040 252.260 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.540 699.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.710 185.945 Mflops Seclr4(Backtransform (CPU)) : 0.030 335.418 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 744.124 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 677.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 353.849 Mflops Seclr4(Backtransform (CPU)) : 0.040 248.984 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3202.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1670.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 334.850 Mflops Seclr4(Backtransform (CPU)) : 0.030 334.735 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 2.5 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2108.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 790.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 389.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 497.967 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.7, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.4 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)) : 0.260 1447.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 368.987 Mflops Seclr4(Backtransform (CPU)) : 0.050 195.481 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.2 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) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1049.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 994.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 286.313 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 1.0 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)) : 0.500 765.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 286.635 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 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) : 1.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 780.845 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 797.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 280.753 Mflops Seclr4(Backtransform (CPU)) : 0.150 65.847 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.1 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 2467.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 822.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 297.306 Mflops Seclr4(Backtransform (CPU)) : 0.020 489.748 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1259.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 331.520 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.029 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.0 Time for VxV (hns) : 2.3 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)) : 0.580 651.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 434.406 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 643.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 202.302 Mflops Seclr4(Backtransform (CPU)) : 0.010 972.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 875.272 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 193.009 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 3.1 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) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.030 4199.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 878.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 378.880 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.7, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.0 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)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 896.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 321.681 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 1.7 Wall Time for VxV (hns) : 0.3 76 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)) : 1.640 304.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.233 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.4 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) : 1.1 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)) : 0.300 1233.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 414.730 Mflops Seclr4(Backtransform (CPU)) : 0.260 37.673 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, 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) : 0.1 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 75 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)) : 1.180 418.244 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.8 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)) : 0.320 1161.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 409.581 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.4 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)) : 0.160 767.920 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 784.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 267.103 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.9, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 1.6 Wall Time for VxV (hns) : 0.1 75 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)) : 0.700 699.165 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 1.1 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) : 0.2 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) : 0.8 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)) : 0.450 836.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 456.202 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.0 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)) : 0.530 698.389 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 251.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.202 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.2 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)) : 0.030 4199.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.820 460.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 349.938 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 2.3 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) : 0.1 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)) : 0.030 4234.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 846.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 513.237 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.516 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.2 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) : 0.9 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)) : 0.600 619.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 311.694 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 1.0 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)) : 0.340 1088.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 245.536 Mflops Seclr4(Backtransform (CPU)) : 0.050 193.321 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.5 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) : 0.0 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1535.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 722.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 399.568 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 1.9 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) : 0.2 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)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 737.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 325.476 Mflops Seclr4(Backtransform (CPU)) : 0.120 80.326 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1548.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 774.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 315.665 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.101 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.1 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)) : 0.050 2509.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 836.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 311.691 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.9 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)) : 1.790 211.136 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 258.416 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 0.700 539.904 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 182.576 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.350 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 3.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 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) : 1.6 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)) : 0.450 829.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 281.166 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 771.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 283.637 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 1.0 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)) : 0.530 686.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.660 182.453 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.622 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.3 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) : 0.0 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) : 0.5 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)) : 0.490 752.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 231.825 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.7 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) : 0.2 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) : 0.5 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) : 0.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3136.392 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 784.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 323.757 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.1 K= 0.03846 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) : 0.0 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) : 1.3 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)) : 0.480 771.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 365.577 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.202 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 1.9 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) : 0.2 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) : 0.1 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 1777.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 704.242 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 247.594 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.6 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) : 0.0 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)) : 0.050 2498.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 780.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 171.732 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 3.5 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) : 0.1 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) : 0.2 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)) : 0.390 957.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 284.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.2 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) : 0.2 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) : 0.1 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)) : 0.070 1769.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 884.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 266.448 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.189 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 2.0 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)) : 1.920 255.973 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.783 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 780.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 231.951 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.246 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.1 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1299.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.660 132.603 Mflops Seclr4(Backtransform (CPU)) : 0.040 242.153 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 4.0 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) : 0.0 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) : 1.2 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)) : 0.560 649.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 223.652 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.8 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) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1194.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 594.612 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.430 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.2 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) : 0.3 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) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 746.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 260.557 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.7, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 1.2 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)) : 0.480 777.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 411.293 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 1.8 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) : 0.7 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)) : 1.530 245.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 358.445 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.875 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 3.0 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) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 564.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 330.686 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 2.2 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) : 0.0 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)) : 0.040 3058.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 873.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 224.503 Mflops Seclr4(Backtransform (CPU)) : 0.250 38.962 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 1.1 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)) : 0.470 780.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 475.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.023 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.2 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)) : 0.380 941.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 441.865 Mflops Seclr4(Backtransform (CPU)) : 0.020 466.292 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.1 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)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 978.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 349.009 Mflops Seclr4(Backtransform (CPU)) : 0.050 193.860 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 1.1 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)) : 0.360 1032.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 284.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 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) : 1.0 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)) : 0.460 811.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 343.217 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.0 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) : 0.0 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 2519.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 755.866 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 157.966 Mflops Seclr4(Backtransform (CPU)) : 0.010 980.117 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 3.8 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) : 0.2 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) : 0.0 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)) : 0.050 2540.521 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 536.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 332.094 Mflops Seclr4(Backtransform (CPU)) : 0.060 164.258 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.4 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2134.670 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 738.924 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 299.603 Mflops Seclr4(Backtransform (CPU)) : 0.140 70.785 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 1.6 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)) : 0.390 997.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 246.995 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.062 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.8, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4322.411 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 793.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 280.373 Mflops Seclr4(Backtransform (CPU)) : 0.020 506.255 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1423.639 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 705.040 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 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) : 0.1 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) : 1.8 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)) : 0.490 768.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 366.294 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.7 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)) : 0.350 1075.334 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 321.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.3 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)) : 0.520 738.924 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.770 184.953 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 3.4 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4199.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 969.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 329.353 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 720.402 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 864.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 432.241 Mflops Seclr4(Backtransform (CPU)) : 0.020 499.594 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.4 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)) : 0.580 684.595 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 208.433 Mflops Seclr4(Backtransform (CPU)) : 0.030 337.641 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.050 2593.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1111.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 246.995 Mflops Seclr4(Backtransform (CPU)) : 0.040 253.127 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 1.3 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)) : 0.400 925.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 388.605 Mflops Seclr4(Backtransform (CPU)) : 0.020 489.748 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 1.1 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)) : 0.410 921.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 259.748 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 1.9 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1049.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1145.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 427.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 1.8 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)) : 0.450 839.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 221.987 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.9, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.460 835.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 265.451 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.331 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 803.809 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1607.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 334.051 Mflops Seclr4(Backtransform (CPU)) : 0.300 33.124 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.060 2170.099 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1220.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 391.597 Mflops Seclr4(Backtransform (CPU)) : 0.070 143.132 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2636.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 823.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 306.548 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.722 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.1 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)) : 0.180 691.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.750 213.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 286.014 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.320 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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 2498.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1041.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 288.867 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.849 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.2 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) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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)) : 0.110 1131.055 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 888.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 248.832 Mflops Seclr4(Backtransform (CPU)) : 0.440 22.091 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1382.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 868.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 286.014 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 2.3 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) : 0.1 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) : 0.4 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)) : 0.450 846.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 261.909 Mflops Seclr4(Backtransform (CPU)) : 0.040 246.387 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4304.672 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1019.528 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.970 173.926 Mflops Seclr4(Backtransform (CPU)) : 0.050 199.290 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 3.4 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) : 0.0 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)) : 0.030 4340.199 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 737.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 482.244 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.976 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.0 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)) : 0.030 4358.035 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1782.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.750 139.457 Mflops Seclr4(Backtransform (CPU)) : 0.060 167.445 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 4.1 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) : 0.1 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) : 1.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 728.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 701.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 323.917 Mflops Seclr4(Backtransform (CPU)) : 0.040 248.787 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.3 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) : 0.1 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) : 0.3 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 982.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 350.468 Mflops Seclr4(Backtransform (CPU)) : 0.040 249.480 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 814.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.840 175.965 Mflops Seclr4(Backtransform (CPU)) : 0.040 250.173 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.5 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)) : 0.510 741.045 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 261.094 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 1.4 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)) : 1.990 257.448 Mflops Seclr4(Backtransform (CPU)) : 0.050 200.841 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.9 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)) : 0.390 993.386 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 346.685 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.579 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2117.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 777.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 268.838 Mflops Seclr4(Backtransform (CPU)) : 0.030 332.896 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.6 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)) : 1.900 201.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 294.919 Mflops Seclr4(Backtransform (CPU)) : 0.020 500.722 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 3.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 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) : 0.4 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2467.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 925.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 245.536 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.795 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 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) : 1.0 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 836.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.890 173.641 Mflops Seclr4(Backtransform (CPU)) : 0.020 501.736 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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 1807.159 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1054.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 308.539 Mflops Seclr4(Backtransform (CPU)) : 0.040 248.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1574.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 787.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.270 118.012 Mflops Seclr4(Backtransform (CPU)) : 0.090 110.354 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 4.9 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) : 0.0 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) : 0.3 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)) : 0.560 680.497 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 282.280 Mflops Seclr4(Backtransform (CPU)) : 0.100 98.555 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.0 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1814.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1154.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.990 255.329 Mflops Seclr4(Backtransform (CPU)) : 0.030 332.896 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 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)) : 1.670 228.190 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 268.838 Mflops Seclr4(Backtransform (CPU)) : 0.050 197.109 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 3.7 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) : 0.1 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) : 0.1 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)) : 0.060 2125.873 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1471.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 361.851 Mflops Seclr4(Backtransform (CPU)) : 0.050 197.653 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.1 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)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1228.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 409.558 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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 1733.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.620 224.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 315.147 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.871 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 3.3 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) : 0.2 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)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1053.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 585.082 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.2 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 4234.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 828.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 445.705 Mflops Seclr4(Backtransform (CPU)) : 0.050 197.109 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.5 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)) : 0.470 797.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 209.096 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.853 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.0 Time for VxV (hns) : 1.0 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)) : 0.400 940.918 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 491.983 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.5 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3175.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 1002.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 400.082 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.773 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 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)) : 0.050 2551.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 831.863 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.630 193.996 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.0 Time for VxV (hns) : 1.4 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)) : 0.550 675.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 276.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.113 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.080 1523.024 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 891.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 248.657 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.776 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 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) : 0.0 Time for VxV (hns) : 1.1 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)) : 0.480 764.712 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 549.905 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 1.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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)) : 0.040 3097.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 640.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 321.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.0 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)) : 0.460 808.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.310 149.726 Mflops Seclr4(Backtransform (CPU)) : 0.050 193.860 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 3.8 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.0 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) : 0.3 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)) : 0.470 784.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 329.845 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.766 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.1 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)) : 0.070 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 990.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 285.127 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.1 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)) : 0.060 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 696.976 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 392.049 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 1.0 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)) : 0.480 780.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 337.662 Mflops Seclr4(Backtransform (CPU)) : 0.040 243.675 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.1 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)) : 1.750 210.630 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 250.750 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 0.1 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)) : 0.100 1228.673 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 970.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 332.074 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.0 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)) : 0.390 941.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 248.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 961.230 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.1 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)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 635.520 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 173.664 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.8, HORB = 0.0, DIAG = 3.5 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) : 0.0 Time for phase (hamilt) : 0.3 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.280 438.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 857.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 323.335 Mflops Seclr4(Backtransform (CPU)) : 0.090 105.674 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.9, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 1.7 Wall Time for VxV (hns) : 0.3 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 929.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 263.613 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.793 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.9, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 710.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 323.757 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.2 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 3123.378 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 814.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 434.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 899.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 375.167 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.2, HORB = 0.0, DIAG = 1.8 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 771.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 335.734 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.202 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, 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) : 0.2 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 1542.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1057.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 444.620 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.3 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)) : 0.500 737.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 299.676 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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)) : 0.380 970.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 463.650 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.8 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) : 0.5 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)) : 1.580 314.977 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 1.2 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)) : 0.480 777.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 305.315 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.0 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)) : 0.360 1011.095 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 339.389 Mflops Seclr4(Backtransform (CPU)) : 0.140 67.366 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.0 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)) : 0.080 1529.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 679.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 569.088 Mflops Seclr4(Backtransform (CPU)) : 0.010 948.414 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.1 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) : 0.8 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)) : 0.610 609.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.720 182.203 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.793 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.710 525.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 247.594 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 1.9 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)) : 0.390 945.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 284.086 Mflops Seclr4(Backtransform (CPU)) : 0.080 120.490 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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 2416.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 863.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 333.303 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.2 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 701.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.920 169.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.651 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.0 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 2467.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 672.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 302.778 Mflops Seclr4(Backtransform (CPU)) : 0.040 241.652 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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)) : 0.080 1542.276 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 685.456 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 474.546 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.860 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, 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) : 0.0 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) : 0.2 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 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1529.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 342.249 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 1.2 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)) : 0.330 1121.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 268.222 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.430 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 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) : 0.3 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 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)) : 0.090 1382.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 794.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 355.474 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2426.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.810 201.102 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 274.195 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 3.7 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) : 0.0 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)) : 0.140 859.391 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 949.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 462.749 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.065 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 780.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 385.367 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 464.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 395.136 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 1.0 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)) : 0.500 737.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 290.810 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.7 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)) : 0.550 690.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.180 159.121 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.707 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 3.8 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) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 4199.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 994.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 373.267 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.1 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)) : 0.030 4269.340 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 800.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 426.934 Mflops Seclr4(Backtransform (CPU)) : 0.020 495.496 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.2 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)) : 0.370 1034.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 189.669 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.2 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 4269.340 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 800.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 316.247 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.748 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 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)) : 0.060 2205.919 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 749.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.450 216.090 Mflops Seclr4(Backtransform (CPU)) : 0.030 337.641 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.4 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) : 0.0 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3215.236 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 453.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 411.550 Mflops Seclr4(Backtransform (CPU)) : 0.040 251.742 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.4, HORB = 0.0, DIAG = 2.2 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) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 0.5 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)) : 0.440 855.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 325.859 Mflops Seclr4(Backtransform (CPU)) : 0.040 244.352 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.1 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)) : 0.070 1807.159 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1116.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 377.615 Mflops Seclr4(Backtransform (CPU)) : 0.400 24.571 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 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) : 0.5 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)) : 0.400 944.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 438.183 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.029 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.1 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)) : 0.040 3123.378 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 832.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 442.248 Mflops Seclr4(Backtransform (CPU)) : 0.040 243.675 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1270.260 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1190.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 325.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.516 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.6 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)) : 0.610 627.307 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 303.696 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.7, HORB = 0.0, DIAG = 2.4 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) : 0.1 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) : 1.0 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)) : 0.330 1174.001 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 342.093 Mflops Seclr4(Backtransform (CPU)) : 0.030 332.151 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4322.411 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 707.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.720 139.433 Mflops Seclr4(Backtransform (CPU)) : 0.070 144.644 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 4.4 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) : 0.0 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)) : 0.040 3149.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 821.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.160 233.292 Mflops Seclr4(Backtransform (CPU)) : 0.020 496.593 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 761.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.180 119.058 Mflops Seclr4(Backtransform (CPU)) : 0.100 98.496 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 4.8 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.3 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)) : 0.310 1204.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 401.342 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.6 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) : 0.5 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)) : 0.440 858.939 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 370.523 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 1.5 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)) : 0.450 850.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 322.917 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.134 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.4 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)) : 1.720 295.409 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.516 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 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) : 1.0 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)) : 1.470 262.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 289.010 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 3.3 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) : 0.1 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) : 0.2 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4429.869 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 1022.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 421.892 Mflops Seclr4(Backtransform (CPU)) : 0.030 343.074 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.5 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)) : 0.150 819.115 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 767.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 472.566 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.405 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.0 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1784.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.720 217.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 324.507 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.565 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 0.1 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 1792.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 818.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 295.190 Mflops Seclr4(Backtransform (CPU)) : 0.070 141.491 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.3 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) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.0 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 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)) : 2.900 171.608 Mflops Seclr4(Backtransform (CPU)) : 0.080 121.500 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.4 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 0.2 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)) : 0.350 1093.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 389.473 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.815 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.7 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.8 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1837.278 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 857.396 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 304.401 Mflops Seclr4(Backtransform (CPU)) : 0.030 335.657 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 2.2 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) : 0.3 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) : 0.0 Time for VxV (hns) : 1.5 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)) : 0.460 842.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 234.800 Mflops Seclr4(Backtransform (CPU)) : 0.040 249.113 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 2.8 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 0.460 845.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 272.994 Mflops Seclr4(Backtransform (CPU)) : 0.030 337.503 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1523.024 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 830.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 267.785 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.776 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.7, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 640.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 309.746 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.113 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.090 341.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 339.447 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.113 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.640 588.074 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 358.445 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.6 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)) : 0.450 839.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 357.384 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.029 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1405.568 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 973.086 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 425.214 Mflops Seclr4(Backtransform (CPU)) : 0.020 497.967 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.1 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)) : 0.490 787.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 311.780 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.2 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) : 0.9 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) : 0.7 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)) : 0.470 820.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.060 168.117 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 3.6 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) : 0.0 Time for legendre (hamilt) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1555.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1166.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 336.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.480 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 731.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 369.218 Mflops Seclr4(Backtransform (CPU)) : 0.020 485.664 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 1.0 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)) : 0.450 819.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 262.818 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 2.4 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) : 0.3 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)) : 0.040 3149.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1219.139 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 530.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 1.2 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)) : 0.370 1008.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.100 160.537 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 1.0 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)) : 0.460 811.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 585.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 1.4 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) : 0.2 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) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3175.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 705.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 370.879 Mflops Seclr4(Backtransform (CPU)) : 0.040 246.387 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3215.236 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.030 374.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 463.457 Mflops Seclr4(Backtransform (CPU)) : 0.010 980.470 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.3 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) : 1.1 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)) : 0.430 857.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 343.685 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.0 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) : 0.0 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)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 780.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 298.424 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.023 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.0 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)) : 0.320 1151.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 463.650 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.1 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)) : 0.390 941.184 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 258.950 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 1.0 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)) : 0.380 982.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.380 209.103 Mflops Seclr4(Backtransform (CPU)) : 0.130 73.772 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 1.2 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)) : 0.560 666.514 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.180 156.498 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 3.8 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) : 0.2 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) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1784.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.890 198.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 243.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.853 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.9, HORB = 0.0, DIAG = 4.0 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) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1762.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 949.093 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 297.306 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.906 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.3 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)) : 0.330 1126.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.650 187.016 Mflops Seclr4(Backtransform (CPU)) : 0.050 193.860 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.4 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)) : 0.590 622.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 404.476 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.9 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)) : 0.540 676.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 329.303 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.637 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 1.9 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 812.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 216.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 472.883 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.0, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.1 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)) : 0.420 877.623 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 361.374 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 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) : 1.2 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)) : 0.430 857.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 199.784 Mflops Seclr4(Backtransform (CPU)) : 0.040 234.553 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 3.0 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) : 0.1 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) : 1.2 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)) : 0.480 784.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 368.987 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.3, HORB = 0.0, DIAG = 1.9 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) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 777.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 241.584 Mflops Seclr4(Backtransform (CPU)) : 0.140 68.503 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.7 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) : 0.3 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) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 863.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 435.396 Mflops Seclr4(Backtransform (CPU)) : 0.020 470.241 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 1.6 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) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2426.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 363.994 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 252.774 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 3.0 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) : 0.1 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) : 0.5 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)) : 0.380 961.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 202.227 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.637 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 2.9 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) : 0.7 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) : 0.0 Time for VxV (hns) : 0.3 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)) : 0.370 992.059 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 268.910 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.0 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)) : 0.270 1359.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 271.898 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.3 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) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 740.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 432.920 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.860 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.6, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1061.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 406.224 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.189 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.1 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)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 965.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 436.368 Mflops Seclr4(Backtransform (CPU)) : 0.020 482.188 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 1.6 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)) : 0.250 1455.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 351.685 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 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)) : 0.390 933.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 301.445 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1184.070 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 479.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.207 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.0 Time for VxV (hns) : 1.4 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)) : 0.450 819.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 252.035 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.5, HORB = 0.0, DIAG = 2.5 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) : 0.1 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 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1048.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 504.552 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.4 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) : 0.2 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) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 801.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.300 148.930 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 3.8 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) : 0.3 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) : 0.0 Time for VxV (hns) : 1.2 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)) : 0.460 791.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 254.097 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.622 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 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) : 1.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 731.859 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.620 602.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 211.772 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.2 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)) : 0.380 974.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 658.038 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.906 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1093.770 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 949.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 418.486 Mflops Seclr4(Backtransform (CPU)) : 0.020 468.923 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 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)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 808.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 397.808 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 74 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)) : 2.080 239.262 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.0, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 0.400 925.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 295.526 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.906 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 1.460 83.804 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 797.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 342.249 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.103 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.4 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) : 0.1 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) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1093.770 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 802.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 258.741 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.615 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.4 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) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 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) : 0.0 Time for VxV (hns) : 1.3 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)) : 0.480 758.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.870 169.103 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 3.4 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) : 0.0 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 903.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 294.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 982.830 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 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) : 1.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 822.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 237.273 Mflops Seclr4(Backtransform (CPU)) : 0.650 14.871 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.5 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)) : 1.290 389.010 Mflops Seclr4(Backtransform (CPU)) : 0.070 139.630 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1814.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 762.156 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 264.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.773 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.4, HORB = 0.0, DIAG = 2.5 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) : 0.0 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4251.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.870 204.630 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 335.664 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 3.5 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 0.6 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)) : 0.370 1029.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 387.866 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.773 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.5 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)) : 0.530 730.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 337.621 Mflops Seclr4(Backtransform (CPU)) : 0.030 332.151 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 2.0 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)) : 0.270 1440.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 308.744 Mflops Seclr4(Backtransform (CPU)) : 0.030 337.503 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.1, HORB = 0.0, DIAG = 2.0 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) : 0.3 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) : 1.2 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)) : 0.560 688.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 208.274 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.240 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.2 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)) : 0.480 787.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 419.926 Mflops Seclr4(Backtransform (CPU)) : 0.150 65.341 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.3, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 1.1 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)) : 0.460 814.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 293.965 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.901 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.9 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)) : 0.310 1224.205 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 211.717 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.707 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.8 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3215.236 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1543.313 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 565.316 Mflops Seclr4(Backtransform (CPU)) : 0.020 496.860 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.2 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) : 0.1 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) : 0.0 Time for VxV (hns) : 1.1 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)) : 0.500 774.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 331.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 498.226 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 2.2 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)) : 0.340 1125.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 418.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.134 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.3, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.3 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)) : 0.420 926.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 518.689 Mflops Seclr4(Backtransform (CPU)) : 0.020 499.594 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, 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) : 0.1 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)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 743.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 298.550 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.113 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 884.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.660 186.313 Mflops Seclr4(Backtransform (CPU)) : 0.020 497.575 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 3.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 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) : 1.7 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)) : 0.490 764.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 504.788 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.233 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 1.6 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.400 944.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.130 160.994 Mflops Seclr4(Backtransform (CPU)) : 0.060 163.353 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 3.6 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) : 0.4 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 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) : 1.3 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)) : 0.540 699.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 320.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 496.593 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.5, HORB = 0.0, DIAG = 2.2 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) : 0.2 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4251.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1159.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 301.899 Mflops Seclr4(Backtransform (CPU)) : 0.020 500.722 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 2.1 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) : 0.2 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) : 0.6 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) : 1.0 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)) : 0.460 831.863 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 342.423 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.422 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.2 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 2179.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1188.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 517.786 Mflops Seclr4(Backtransform (CPU)) : 0.020 502.335 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 906.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 307.822 Mflops Seclr4(Backtransform (CPU)) : 0.240 40.926 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, 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) : 0.0 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) : 0.0 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 945.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 267.103 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.385 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 1.0 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)) : 0.400 929.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 458.883 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.101 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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)) : 0.070 1762.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.580 234.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 297.306 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.202 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 3.3 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) : 0.0 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)) : 0.360 1041.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 454.310 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.849 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4251.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1234.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 322.917 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.815 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.7 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)) : 1.730 226.719 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 498.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 502.335 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.2 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)) : 0.460 838.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 279.586 Mflops Seclr4(Backtransform (CPU)) : 0.020 496.860 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.0 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 1777.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.590 632.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 199.066 Mflops Seclr4(Backtransform (CPU)) : 0.310 31.773 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 3.5 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.7 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)) : 0.390 945.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 348.560 Mflops Seclr4(Backtransform (CPU)) : 0.040 244.192 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.0 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)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 881.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 335.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.0 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)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 868.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 411.293 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 1.3 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)) : 0.370 1008.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 294.476 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.5, HORB = 0.0, DIAG = 2.2 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) : 0.0 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)) : 0.090 1399.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 944.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 320.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.524 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.610 205.665 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.060 355.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 597.408 Mflops Seclr4(Backtransform (CPU)) : 0.040 241.094 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2108.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1459.629 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 377.615 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.863 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3058.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1048.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 394.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.6 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) : 0.3 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) : 1.4 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)) : 0.410 902.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 333.465 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.860 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.6, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.1 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)) : 0.250 1468.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 475.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.207 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 1.3 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) : 0.1 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 74 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)) : 2.430 201.406 Mflops Seclr4(Backtransform (CPU)) : 0.210 45.163 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 3.1 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) : 0.0 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)) : 0.040 3110.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1777.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 371.391 Mflops Seclr4(Backtransform (CPU)) : 0.010 959.040 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 957.046 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1008.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 309.108 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 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) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1762.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 902.796 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 483.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.860 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.1 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)) : 0.130 957.046 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 933.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 360.626 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1548.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 978.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 328.207 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.189 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.6 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)) : 0.320 1151.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 366.768 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.532 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 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) : 0.0 Time for VxV (hns) : 1.2 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)) : 0.320 1151.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 273.038 Mflops Seclr4(Backtransform (CPU)) : 0.070 135.866 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.1 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)) : 0.070 1733.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 661.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 265.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.9, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.5 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.790 466.585 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 193.492 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.737 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 3.4 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 2.8 Wall Time for VxV (hns) : 0.1 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1411.776 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 265.987 Mflops Seclr4(Backtransform (CPU)) : 0.110 85.054 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.9, HORB = 0.0, DIAG = 2.3 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) : 0.1 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) : 0.1 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 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 933.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 354.252 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.0 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)) : 0.340 1079.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 367.982 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 1.3 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)) : 0.510 713.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.290 211.933 Mflops Seclr4(Backtransform (CPU)) : 0.040 235.781 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.5, HORB = 0.0, DIAG = 2.9 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 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) : 1.2 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)) : 0.460 794.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 316.473 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.516 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 2.1 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)) : 0.510 707.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 458.342 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.260 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 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)) : 0.410 891.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 260.625 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.516 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 0.530 686.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 166.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.1, HORB = 0.0, DIAG = 3.5 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) : 0.1 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) : 0.1 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 2039.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 749.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 305.885 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.207 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 2.2 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) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1142.268 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 366.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.255 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.820 199.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 346.661 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 3.3 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 925.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 555.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 254.634 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.615 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.7 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)) : 0.430 850.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.720 179.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 472.883 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 3.2 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) : 0.2 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)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1057.134 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 335.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 935.214 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.1 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)) : 0.380 970.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 396.346 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.0 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)) : 0.040 3020.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 739.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 151.501 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 3.8 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) : 0.1 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) : 1.2 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)) : 0.500 740.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 292.029 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.202 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.3 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) : 0.1 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 758.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 303.329 Mflops Seclr4(Backtransform (CPU)) : 0.050 191.173 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.1 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)) : 0.380 949.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 407.846 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 1.7 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) : 0.0 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)) : 0.450 795.358 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 358.808 Mflops Seclr4(Backtransform (CPU)) : 0.020 466.292 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, 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) : 0.0 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) : 0.8 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)) : 0.280 1299.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 288.884 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 1.6 Wall Time for VxV (hns) : 0.1 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 872.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 324.636 Mflops Seclr4(Backtransform (CPU)) : 0.030 310.862 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.8, HORB = 0.0, DIAG = 1.9 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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)) : 0.550 672.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 282.016 Mflops Seclr4(Backtransform (CPU)) : 0.010 953.719 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 895.272 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 198.949 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 1.2 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)) : 0.900 401.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 208.337 Mflops Seclr4(Backtransform (CPU)) : 0.110 85.259 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.4 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) : 0.0 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) : 1.1 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)) : 0.530 686.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 449.376 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 1.7 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) : 0.0 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1733.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 887.791 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 280.535 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.871 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.1 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)) : 0.100 1307.411 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 676.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 393.206 Mflops Seclr4(Backtransform (CPU)) : 0.030 334.890 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 843.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 158.622 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.978 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 3.7 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) : 0.0 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 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 925.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 411.386 Mflops Seclr4(Backtransform (CPU)) : 0.050 199.187 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 1.2 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)) : 0.480 787.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 376.053 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.4 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)) : 1.640 229.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 501.823 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 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)) : 0.020 6430.473 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 727.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.090 246.142 Mflops Seclr4(Backtransform (CPU)) : 0.020 496.860 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2561.604 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 817.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 310.497 Mflops Seclr4(Backtransform (CPU)) : 0.020 495.496 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.0 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)) : 0.350 1066.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 309.108 Mflops Seclr4(Backtransform (CPU)) : 0.120 79.920 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.2 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 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 998.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 432.483 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.978 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 1.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2108.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.610 622.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.580 196.126 Mflops Seclr4(Backtransform (CPU)) : 0.280 35.569 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 0.5 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)) : 0.530 707.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 393.496 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.233 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.1 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)) : 0.060 2099.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.260 299.947 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 265.216 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 1.6 Wall Time for VxV (hns) : 0.1 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)) : 2.110 241.805 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.7, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.0 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)) : 0.360 1062.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 318.881 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.815 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.0 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)) : 0.080 1601.002 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 893.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 154.313 Mflops Seclr4(Backtransform (CPU)) : 0.020 495.496 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 3.9 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) : 0.1 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) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1308.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 401.591 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.610 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 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 2509.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 855.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 395.136 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.147 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 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)) : 1.920 194.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 282.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 984.960 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.0 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)) : 0.240 1548.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 419.994 Mflops Seclr4(Backtransform (CPU)) : 0.040 242.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.3 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)) : 0.340 1116.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 481.909 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.610 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.5 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) : 0.2 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) : 2.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4164.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 1041.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 344.649 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.351 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.1 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 2090.928 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 627.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 304.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 2.3 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) : 0.2 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) : 0.0 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 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1116.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.110 162.702 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.415 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 3.5 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.2 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)) : 0.390 981.172 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 240.665 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.134 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 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) : 0.0 Time for VxV (hns) : 1.2 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)) : 0.540 685.456 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 314.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 483.304 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.8 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)) : 0.500 746.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.030 164.246 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 3.7 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) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1000.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 436.751 Mflops Seclr4(Backtransform (CPU)) : 0.040 238.430 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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 2082.252 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 814.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.320 215.405 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.853 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.9 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) : 0.3 Time for phase (hamilt) : 0.1 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) : 0.4 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)) : 0.350 1061.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 260.839 Mflops Seclr4(Backtransform (CPU)) : 0.050 191.276 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 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)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 643.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.360 148.114 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 4.0 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1008.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 286.014 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.1 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)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 825.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 316.253 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.415 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.2 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)) : 0.420 866.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 177.775 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.561 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 1.4 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)) : 0.550 678.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 301.615 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.5 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)) : 0.470 794.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.270 152.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 3.8 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) : 0.1 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) : 0.7 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)) : 0.460 801.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 438.812 Mflops Seclr4(Backtransform (CPU)) : 0.050 190.213 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.7 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)) : 0.430 868.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 274.952 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.3 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2457.345 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 819.115 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 380.984 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.9, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.8 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)) : 0.800 454.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 254.097 Mflops Seclr4(Backtransform (CPU)) : 0.040 235.781 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.4 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 965.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 407.846 Mflops Seclr4(Backtransform (CPU)) : 0.360 26.345 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.7 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1116.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 970.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 276.106 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, 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) : 0.0 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) : 0.1 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)) : 0.070 1755.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 752.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 223.395 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 1.9 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)) : 0.600 619.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 265.023 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.793 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.1, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 0.6 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)) : 0.590 624.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 273.038 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.532 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.5 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) : 0.1 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)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 921.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.160 155.528 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.532 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 3.6 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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)) : 0.050 2426.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 791.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 216.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.3 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)) : 0.390 925.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.300 145.836 Mflops Seclr4(Backtransform (CPU)) : 0.020 468.923 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 3.8 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) : 0.0 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) : 1.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2365.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 933.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 285.056 Mflops Seclr4(Backtransform (CPU)) : 0.030 309.113 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.4 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)) : 0.470 784.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 571.476 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.1 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) : 0.0 Time for VxV (hns) : 1.4 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)) : 0.350 1044.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 383.754 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.273 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 1.0 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)) : 0.250 1449.868 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 315.875 Mflops Seclr4(Backtransform (CPU)) : 0.210 45.390 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 1.3 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 891.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.270 149.042 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.273 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.7 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.0 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)) : 0.410 891.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 333.814 Mflops Seclr4(Backtransform (CPU)) : 0.040 236.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.4 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)) : 0.380 953.861 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 536.988 Mflops Seclr4(Backtransform (CPU)) : 0.180 52.955 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 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) : 1.7 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2355.955 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 981.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 280.471 Mflops Seclr4(Backtransform (CPU)) : 0.060 156.203 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.9, HORB = 0.0, DIAG = 2.2 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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 2022.191 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 909.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 364.907 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.622 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 1.0 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)) : 0.520 705.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 357.238 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.6, 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) : 0.4 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) : 0.6 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)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1654.520 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.230 217.635 Mflops Seclr4(Backtransform (CPU)) : 0.020 477.934 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.0 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)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 913.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 323.266 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.263 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.6 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)) : 0.420 852.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.960 161.221 Mflops Seclr4(Backtransform (CPU)) : 0.040 236.297 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 675.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 369.934 Mflops Seclr4(Backtransform (CPU)) : 0.050 189.037 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1093.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.470 327.387 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.630 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 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) : 1.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 844.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 933.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 450.660 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.467 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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 76 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)) : 1.420 336.067 Mflops Seclr4(Backtransform (CPU)) : 0.090 106.421 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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)) : 0.140 873.956 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 873.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 317.802 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.7 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1213.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 742.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 248.885 Mflops Seclr4(Backtransform (CPU)) : 0.040 235.781 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.6 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) : 0.0 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 872.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 381.772 Mflops Seclr4(Backtransform (CPU)) : 0.020 466.292 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.1 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 2365.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 865.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 353.129 Mflops Seclr4(Backtransform (CPU)) : 0.040 231.835 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.1 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)) : 0.480 745.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 320.278 Mflops Seclr4(Backtransform (CPU)) : 0.030 310.862 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.4 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) : 0.9 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)) : 0.500 715.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 269.613 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.263 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.4 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 887.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.790 169.603 Mflops Seclr4(Backtransform (CPU)) : 0.050 190.480 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 3.3 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) : 0.1 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)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1172.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 509.994 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.676 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1555.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 829.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 303.454 Mflops Seclr4(Backtransform (CPU)) : 0.010 984.960 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.3 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)) : 0.480 797.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 196.234 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 862.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.650 190.945 Mflops Seclr4(Backtransform (CPU)) : 0.040 242.431 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 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) : 1.0 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)) : 0.290 1292.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 211.754 Mflops Seclr4(Backtransform (CPU)) : 0.140 68.693 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, 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) : 0.3 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)) : 0.710 530.094 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 257.345 Mflops Seclr4(Backtransform (CPU)) : 0.050 195.481 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.1 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)) : 0.110 1164.365 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 662.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 268.231 Mflops Seclr4(Backtransform (CPU)) : 0.230 43.087 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.9 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3136.392 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 684.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 286.756 Mflops Seclr4(Backtransform (CPU)) : 0.040 244.352 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 2.4 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) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2530.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 575.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 301.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.863 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.6 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) : 1.8 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)) : 0.380 994.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 335.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.9, HORB = 0.0, DIAG = 2.0 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) : 0.3 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1097.788 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 243.953 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 0.4 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)) : 0.490 752.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.400 144.550 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.532 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 4.0 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 1036.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 888.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 281.166 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 825.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 398.429 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.610 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 0.380 994.561 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 284.695 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.058 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2509.114 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1176.147 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 551.454 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.704 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 1.3 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) : 0.0 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) : 0.2 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)) : 0.440 855.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 428.908 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 1.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4164.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 764.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 780.845 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.569 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.2 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1333.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 483.169 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.4 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)) : 0.250 1474.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 375.167 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.1 Time for VxV (hns) : 0.3 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)) : 0.460 811.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 205.646 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.2 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)) : 0.390 965.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 332.333 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.802 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3136.392 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 737.975 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 271.256 Mflops Seclr4(Backtransform (CPU)) : 0.040 241.094 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 1.3 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1376.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 790.840 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 302.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.101 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 2.2 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) : 0.1 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)) : 0.090 1382.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 868.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 245.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.8 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)) : 0.400 921.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 221.382 Mflops Seclr4(Backtransform (CPU)) : 0.060 156.369 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 0.4 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)) : 0.450 832.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 324.507 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.177 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.1 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) : 0.2 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 73 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)) : 1.610 306.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 313.610 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 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) : 1.6 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1529.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 853.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 300.255 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.410 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.7, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.1 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)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 873.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 309.757 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.615 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.650 564.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 305.885 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.340 1070.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 397.808 Mflops Seclr4(Backtransform (CPU)) : 0.020 477.934 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1070.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.800 269.625 Mflops Seclr4(Backtransform (CPU)) : 0.020 477.934 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.2 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) : 0.0 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 2108.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1308.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 361.432 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 1.5 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)) : 0.390 957.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 425.354 Mflops Seclr4(Backtransform (CPU)) : 0.020 473.040 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.6, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.6 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)) : 0.340 1079.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 344.659 Mflops Seclr4(Backtransform (CPU)) : 0.020 467.799 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.0 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)) : 0.480 755.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 291.138 Mflops Seclr4(Backtransform (CPU)) : 0.520 18.331 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.6 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)) : 0.480 755.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.260 213.845 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 1.0 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)) : 0.270 1297.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 413.454 Mflops Seclr4(Backtransform (CPU)) : 0.050 186.384 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.5 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) : 0.1 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 1980.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 913.848 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.730 174.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.263 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 865.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 311.311 Mflops Seclr4(Backtransform (CPU)) : 0.020 469.935 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 2.0 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) : 0.3 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) : 1.2 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)) : 0.440 855.380 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 368.987 Mflops Seclr4(Backtransform (CPU)) : 0.020 482.188 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 1.7 Wall Time for VxV (hns) : 0.3 75 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)) : 1.290 380.984 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.958 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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)) : 0.040 3020.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 823.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 273.045 Mflops Seclr4(Backtransform (CPU)) : 0.020 470.241 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.3 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) : 0.2 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) : 0.1 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)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1061.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 314.548 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.615 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.1 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)) : 0.060 2005.245 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 859.391 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 367.373 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.840 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.3 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)) : 0.540 660.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 250.106 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.5 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) : 0.0 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) : 1.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 736.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 185.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.260 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.4, HORB = 0.0, DIAG = 3.1 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) : 0.2 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) : 0.7 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) : 1.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1954.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 902.297 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 212.305 Mflops Seclr4(Backtransform (CPU)) : 0.030 311.522 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.6, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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)) : 0.070 1769.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.070 179.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 349.009 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.101 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 0.4 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)) : 0.770 476.704 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 373.600 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.246 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.1 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1342.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 739.729 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 389.750 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.0 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)) : 0.080 1478.729 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 825.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.000 236.597 Mflops Seclr4(Backtransform (CPU)) : 0.030 313.290 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.2, HORB = 0.0, DIAG = 2.5 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) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 832.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 245.987 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.062 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 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) : 1.9 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1980.005 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.550 648.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 236.418 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.365 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.0, HORB = 0.0, DIAG = 2.7 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) : 0.0 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)) : 0.040 2932.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 879.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 243.106 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.676 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.7 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) : 1.1 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)) : 0.460 778.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.930 162.872 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.263 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 3.5 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) : 0.0 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) : 1.0 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)) : 0.480 777.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 382.818 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.680 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 1.9 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) : 0.0 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)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 917.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 382.356 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.138 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.0 Time for VxV (hns) : 2.1 Wall Time for VxV (hns) : 0.2 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1491.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 675.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 309.880 Mflops Seclr4(Backtransform (CPU)) : 0.020 466.292 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2345.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1135.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 300.766 Mflops Seclr4(Backtransform (CPU)) : 0.030 307.369 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 684.144 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1163.046 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 366.314 Mflops Seclr4(Backtransform (CPU)) : 0.020 470.835 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1971.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 771.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 311.311 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.201 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, HORB = 0.0, DIAG = 2.1 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) : 0.2 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) : 0.4 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)) : 0.450 788.655 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 361.216 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.467 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.1 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)) : 0.410 858.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.710 173.134 Mflops Seclr4(Backtransform (CPU)) : 0.020 473.514 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 3.2 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) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1594.405 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 797.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.940 262.995 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.383 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.5 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)) : 0.290 1297.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 313.639 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.458 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 2.0 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)) : 0.410 914.159 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 399.792 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.569 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.1, HORB = 0.0, DIAG = 1.8 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) : 0.0 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 752.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.270 216.506 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 1.1 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)) : 0.440 851.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.740 133.620 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.901 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.3, HORB = 0.0, DIAG = 4.3 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) : 0.1 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) : 0.4 Wall Time for VxV (hns) : 0.0 77 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)) : 0.850 585.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 498.960 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.1 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)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 780.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 287.892 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.954 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1529.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 917.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 190.434 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.954 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.3, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.1 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3188.810 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 735.879 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 268.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.957 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 2.5 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) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4234.201 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 762.156 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 196.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.633 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.4 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)) : 0.420 888.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 352.953 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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)) : 0.060 2047.788 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 801.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 289.099 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.979 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.2 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)) : 1.810 206.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 221.184 Mflops Seclr4(Backtransform (CPU)) : 0.020 486.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 4.1 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) : 0.1 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 76 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)) : 1.300 382.818 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.320 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.0 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2447.078 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 873.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 379.392 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.431 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.9 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 846.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 278.923 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.119 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1777.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 811.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 303.454 Mflops Seclr4(Backtransform (CPU)) : 0.020 473.040 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.9 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)) : 1.610 232.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 396.619 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.237 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 3.0 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 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) : 0.9 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)) : 0.550 678.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 385.786 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.520 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.9 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)) : 0.380 970.005 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 399.568 Mflops Seclr4(Backtransform (CPU)) : 0.300 32.131 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.5 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) : 0.3 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)) : 0.490 745.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 253.837 Mflops Seclr4(Backtransform (CPU)) : 0.150 64.755 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.4 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)) : 0.440 834.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 337.528 Mflops Seclr4(Backtransform (CPU)) : 0.050 194.809 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 2.0 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) : 0.2 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) : 0.3 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)) : 0.430 857.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.540 138.833 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.405 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 4.1 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) : 0.0 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) : 1.3 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)) : 0.800 458.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 268.910 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.954 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.9 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)) : 0.390 961.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 384.416 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.355 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 1.4 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)) : 0.450 832.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.690 295.704 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.177 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 767.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 446.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 469.106 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.8 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 925.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 572.927 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.615 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1497.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1089.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 339.882 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.245 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 1.0 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)) : 0.390 921.604 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 323.807 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.245 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 1.9 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) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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 76 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)) : 3.040 157.643 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.245 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 3.5 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) : 0.5 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) : 1.0 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)) : 0.480 758.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 230.012 Mflops Seclr4(Backtransform (CPU)) : 0.020 484.306 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.1 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)) : 0.500 727.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 174.578 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 3.4 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) : 0.1 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) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 1004.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 527.227 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.189 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 794.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 372.037 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.255 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 1.2 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)) : 0.410 872.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.110 153.445 Mflops Seclr4(Backtransform (CPU)) : 0.040 233.146 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 3.6 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) : 0.0 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) : 1.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1963.296 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 883.483 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 416.983 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.857 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 1.6 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) : 0.4 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) : 1.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1193.037 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 813.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 221.960 Mflops Seclr4(Backtransform (CPU)) : 0.310 30.896 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.5, HORB = 0.0, DIAG = 3.0 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) : 0.0 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) : 0.6 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)) : 0.400 898.564 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 504.457 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, 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) : 0.0 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)) : 0.060 1954.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1256.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 478.770 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.676 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.2 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 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 745.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 431.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.516 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 975.525 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 650.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.2 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) : 0.2 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) : 0.2 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)) : 0.110 1089.168 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 718.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 424.101 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.951 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.0 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 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1048.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 344.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.263 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2355.955 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1359.205 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 292.665 Mflops Seclr4(Backtransform (CPU)) : 0.020 474.857 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 1.9 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)) : 0.350 1031.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 306.534 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.0, 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) : 0.0 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) : 1.1 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)) : 0.400 887.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 246.455 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.201 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.5 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)) : 1.370 261.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 391.160 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.1 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1718.782 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 721.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 517.483 Mflops Seclr4(Backtransform (CPU)) : 0.130 72.142 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.0 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 727.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 397.808 Mflops Seclr4(Backtransform (CPU)) : 0.030 314.374 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.0 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)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 1144.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 514.340 Mflops Seclr4(Backtransform (CPU)) : 0.020 463.669 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.3 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2345.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 951.070 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 262.120 Mflops Seclr4(Backtransform (CPU)) : 0.020 461.053 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.5 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)) : 0.470 748.715 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 293.247 Mflops Seclr4(Backtransform (CPU)) : 0.020 473.514 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 1.1 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)) : 1.540 232.410 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 348.332 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.263 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 3.0 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) : 0.0 Time for us (hamilt) : 0.3 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) : 0.0 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 730.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 361.526 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.1 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 1675.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1005.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 533.175 Mflops Seclr4(Backtransform (CPU)) : 0.020 473.514 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 1.3 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) : 0.2 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) : 0.0 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1169.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 838.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 295.654 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.986 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.9, HORB = 0.0, DIAG = 2.3 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) : 0.7 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2540.521 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 828.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 292.014 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.755 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.2 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)) : 0.270 1399.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 221.013 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.350 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.6 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) : 0.1 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)) : 0.080 1535.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 752.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 366.768 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.306 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.3 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) : 0.7 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)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 676.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 632.945 Mflops Seclr4(Backtransform (CPU)) : 0.050 191.709 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 2.6 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)) : 0.570 641.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 380.756 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.7, 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 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)) : 0.270 1359.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 302.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.431 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 1.1 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)) : 0.500 721.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 188.729 Mflops Seclr4(Backtransform (CPU)) : 0.230 42.429 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.2, HORB = 0.0, DIAG = 3.3 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) : 0.1 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) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2108.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.580 654.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 221.932 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.758 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.9 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) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1799.681 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 787.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.250 223.960 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.990 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 1.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1135.774 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.460 256.716 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 322.413 Mflops Seclr4(Backtransform (CPU)) : 0.030 320.569 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.0 Time for VxV (hns) : 0.5 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)) : 0.340 1088.665 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 448.662 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.202 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.4 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1342.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1066.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.770 174.473 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.731 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.2 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1039.984 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 341.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.339 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 1.0 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)) : 0.430 842.947 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 399.413 Mflops Seclr4(Backtransform (CPU)) : 0.020 489.305 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, 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) : 0.0 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) : 0.2 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)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 820.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 312.506 Mflops Seclr4(Backtransform (CPU)) : 0.130 75.067 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 0.420 892.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 310.398 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.237 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 1.4 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.600 622.080 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.310 215.439 Mflops Seclr4(Backtransform (CPU)) : 0.390 24.258 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.5, HORB = 0.0, DIAG = 3.3 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) : 0.0 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) : 1.2 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)) : 0.310 1189.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 315.044 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.8 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) : 0.4 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)) : 0.540 671.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 309.801 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.596 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.1 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) : 0.2 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)) : 0.380 949.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 214.848 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.065 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 2.7 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) : 0.0 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1996.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 641.831 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 204.801 Mflops Seclr4(Backtransform (CPU)) : 0.090 108.125 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.3 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)) : 0.690 527.528 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.890 256.786 Mflops Seclr4(Backtransform (CPU)) : 0.070 140.194 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.4, HORB = 0.0, DIAG = 2.7 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 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)) : 0.460 791.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 323.551 Mflops Seclr4(Backtransform (CPU)) : 0.040 245.339 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 794.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 322.760 Mflops Seclr4(Backtransform (CPU)) : 0.040 236.442 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.5 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) : 0.0 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)) : 0.440 830.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.810 173.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.255 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 3.3 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) : 0.1 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)) : 0.070 1740.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1260.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 302.713 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.273 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 1.0 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)) : 0.380 949.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 316.618 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.260 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 761.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 233.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 2.6 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) : 0.0 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 848.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 963.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 321.082 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.554 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.9 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)) : 0.390 929.403 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.050 158.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 978.610 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.0, HORB = 0.0, DIAG = 3.5 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) : 0.1 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1503.934 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 880.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 257.358 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.934 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 1.1 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)) : 0.410 880.352 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 298.919 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.615 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.2, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.2 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)) : 0.550 656.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.030 237.073 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.840 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.4, HORB = 0.0, DIAG = 2.6 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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)) : 0.130 917.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1234.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 313.957 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.062 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.0 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) : 0.2 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) : 2.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 977.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1005.417 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 328.108 Mflops Seclr4(Backtransform (CPU)) : 0.030 315.676 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.1, HORB = 0.0, DIAG = 1.9 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) : 0.1 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) : 0.1 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)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 841.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 305.968 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.105 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 0.3 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)) : 0.510 704.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 347.271 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.883 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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)) : 0.050 2376.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1228.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 321.082 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.743 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.8, HORB = 0.0, DIAG = 1.8 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) : 0.1 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 755.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 303.329 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.822 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, 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) : 0.1 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) : 0.0 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1070.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 516.304 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.871 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.8 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) : 1.6 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)) : 0.430 825.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 309.277 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.467 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, HORB = 0.0, DIAG = 2.0 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) : 0.0 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 959.175 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 543.900 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.467 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, 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) : 0.0 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)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1052.679 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 518.712 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.730 490.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 269.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.497 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.4, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.1 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)) : 0.300 1233.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 676.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 502.636 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.1 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) : 0.0 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) : 0.4 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2426.629 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1213.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 433.327 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 894.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 397.679 Mflops Seclr4(Backtransform (CPU)) : 0.050 196.599 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.0, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2108.352 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 702.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 401.591 Mflops Seclr4(Backtransform (CPU)) : 0.010 943.517 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.9 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) : 0.5 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 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.560 672.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 283.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 469.156 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 2.4 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) : 0.3 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) : 1.0 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)) : 0.370 996.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.790 274.564 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.766 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 2.3 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) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 0.340 1075.076 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 492.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 479.273 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 1.4 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) : 0.1 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 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)) : 1.010 476.494 Mflops Seclr4(Backtransform (CPU)) : 0.020 475.260 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.4 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) : 0.1 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) : 0.2 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)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.970 375.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 288.884 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.871 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.8 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 713.714 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.660 551.507 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 394.574 Mflops Seclr4(Backtransform (CPU)) : 0.090 110.456 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.0, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.2 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)) : 0.250 1443.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.710 177.586 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.135 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 3.1 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) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1747.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1359.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 370.769 Mflops Seclr4(Backtransform (CPU)) : 0.040 233.899 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.6 Wall Time for VxV (hns) : 0.1 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.750 491.469 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 319.136 Mflops Seclr4(Backtransform (CPU)) : 0.030 317.022 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.3 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)) : 0.050 2488.320 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1244.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.740 286.014 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.760 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.3 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) : 0.0 Time for VxV (hns) : 1.2 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)) : 0.460 797.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 278.077 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.246 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.4, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 1.1 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)) : 0.470 771.207 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 296.497 Mflops Seclr4(Backtransform (CPU)) : 0.040 241.475 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for us (hamilt) : 0.2 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) : 0.3 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)) : 0.700 515.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 271.898 Mflops Seclr4(Backtransform (CPU)) : 0.130 75.067 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 0.1 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 1996.808 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 748.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 526.631 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.883 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.1 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) : 0.4 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 1182.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 270.396 Mflops Seclr4(Backtransform (CPU)) : 0.020 488.732 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.5 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) : 2.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3020.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 771.207 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 258.444 Mflops Seclr4(Backtransform (CPU)) : 0.050 188.097 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.4, 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) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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 2416.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 805.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 264.093 Mflops Seclr4(Backtransform (CPU)) : 0.050 188.097 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 2.4 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) : 0.2 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) : 0.1 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)) : 0.320 1132.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 311.800 Mflops Seclr4(Backtransform (CPU)) : 0.090 105.910 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, 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) : 0.3 Time for phase (hamilt) : 0.1 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) : 0.0 Time for VxV (hns) : 0.8 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)) : 0.490 742.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 226.788 Mflops Seclr4(Backtransform (CPU)) : 0.020 477.934 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 2.7 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) : 0.0 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.4 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)) : 0.420 855.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 194.811 Mflops Seclr4(Backtransform (CPU)) : 0.350 27.443 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.5, HORB = 0.0, DIAG = 3.3 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 994.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 236.245 Mflops Seclr4(Backtransform (CPU)) : 0.020 485.196 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 2.5 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) : 0.0 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)) : 0.060 1971.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.530 669.613 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.820 259.996 Mflops Seclr4(Backtransform (CPU)) : 0.040 244.366 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.2 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) : 0.2 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)) : 1.820 194.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 241.425 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.822 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 3.9 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) : 0.0 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) : 0.7 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1331.205 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1057.134 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 288.695 Mflops Seclr4(Backtransform (CPU)) : 0.020 480.245 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 2.1 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) : 0.2 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) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.2 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)) : 0.500 727.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 466.659 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.871 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 1.7 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) : 0.1 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) : 0.6 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1431.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 391.160 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.5 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) : 0.0 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)) : 0.050 2406.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1093.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 546.885 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.0 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 641.273 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 761.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.810 269.264 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.036 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 1.7 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1342.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 724.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 380.543 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.830 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.8, HORB = 0.0, DIAG = 1.9 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) : 0.2 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) : 0.0 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)) : 0.050 2396.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 733.521 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 465.276 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.589 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.6 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 872.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 472.490 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.665 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.5 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) : 0.0 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) : 0.0 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)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 853.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.700 181.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 487.023 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 3.2 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.0 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)) : 0.440 827.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 323.551 Mflops Seclr4(Backtransform (CPU)) : 0.030 322.871 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.0 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) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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 76 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)) : 1.230 384.710 Mflops Seclr4(Backtransform (CPU)) : 0.020 476.201 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.3, HORB = 0.0, DIAG = 1.6 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) : 0.0 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 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) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1529.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 917.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 256.239 Mflops Seclr4(Backtransform (CPU)) : 0.030 324.682 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 2.4 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) : 0.0 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 846.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 379.161 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.8 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) : 0.0 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 78 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)) : 1.220 401.160 Mflops Seclr4(Backtransform (CPU)) : 0.050 199.936 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 1.7 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) : 0.1 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 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)) : 1.130 425.893 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.270 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.6 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2345.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.510 689.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.150 218.230 Mflops Seclr4(Backtransform (CPU)) : 0.430 22.603 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 3.1 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 74 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)) : 0.900 534.732 Mflops Seclr4(Backtransform (CPU)) : 0.020 468.923 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 1.5 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2396.170 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 945.856 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 299.521 Mflops Seclr4(Backtransform (CPU)) : 0.040 233.803 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.6, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.4 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)) : 0.500 721.888 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.910 251.968 Mflops Seclr4(Backtransform (CPU)) : 0.220 43.205 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.1 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)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 805.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.640 294.689 Mflops Seclr4(Backtransform (CPU)) : 0.060 158.865 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.8, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.160 764.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 917.654 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 388.425 Mflops Seclr4(Backtransform (CPU)) : 0.020 493.431 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.7 Wall Time for VxV (hns) : 0.2 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1213.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.640 568.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 337.032 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.119 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 820.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 257.358 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.5 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)) : 0.290 1265.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 382.356 Mflops Seclr4(Backtransform (CPU)) : 0.020 499.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 0.0 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 2336.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 1030.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 333.717 Mflops Seclr4(Backtransform (CPU)) : 0.020 465.961 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.1 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 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 929.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 362.455 Mflops Seclr4(Backtransform (CPU)) : 0.020 468.608 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.0 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 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 1018.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 279.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 471.263 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.5 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) : 1.8 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)) : 0.520 697.052 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 219.677 Mflops Seclr4(Backtransform (CPU)) : 0.030 321.967 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.0, HORB = 0.0, DIAG = 2.8 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) : 0.1 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) : 0.0 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)) : 0.360 1006.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 259.833 Mflops Seclr4(Backtransform (CPU)) : 0.020 482.951 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.3 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) : 0.0 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) : 0.8 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) : 0.0 Time for VxV (hns) : 1.2 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)) : 1.700 215.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 273.802 Mflops Seclr4(Backtransform (CPU)) : 0.030 328.036 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.6 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) : 0.1 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) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 876.647 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 337.489 Mflops Seclr4(Backtransform (CPU)) : 0.120 82.147 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.0 Time for VxV (hns) : 0.4 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)) : 0.420 852.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 318.143 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.665 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.0 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)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.520 235.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 482.035 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.895 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.6 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) : 0.1 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) : 1.3 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.380 929.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 440.365 Mflops Seclr4(Backtransform (CPU)) : 0.070 135.673 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.4, HORB = 0.0, DIAG = 1.6 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) : 0.0 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)) : 0.050 2386.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 894.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.860 256.567 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.263 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.0, HORB = 0.0, DIAG = 2.3 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) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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) : 1.1 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1348.127 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.500 727.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 283.816 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.679 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.3 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) : 0.1 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) : 0.1 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1238.983 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1281.707 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 233.770 Mflops Seclr4(Backtransform (CPU)) : 0.030 331.717 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 0.7 Wall Time for VxV (hns) : 0.1 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.700 522.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 184.609 Mflops Seclr4(Backtransform (CPU)) : 0.120 82.009 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.9, HORB = 0.0, DIAG = 3.5 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) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.3 Wall Time for VxV (hns) : 0.0 78 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)) : 1.340 360.664 Mflops Seclr4(Backtransform (CPU)) : 0.030 330.440 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.4, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 0.1 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)) : 0.040 3007.868 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 802.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 334.208 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.514 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.0 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2406.294 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 820.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 496.143 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.639 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 1.5 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) : 0.1 Time for phase (hamilt) : 0.0 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) : 1.0 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)) : 0.510 707.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 246.799 Mflops Seclr4(Backtransform (CPU)) : 0.050 192.639 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.2, HORB = 0.0, DIAG = 2.6 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.2 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)) : 0.420 852.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 180.763 Mflops Seclr4(Backtransform (CPU)) : 0.010 957.790 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 3.1 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) : 0.1 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) : 0.2 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 983.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 577.769 Mflops Seclr4(Backtransform (CPU)) : 0.020 497.051 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.3 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) : 0.1 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) : 0.1 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 78 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)) : 1.980 251.345 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.960 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3058.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.720 213.408 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 499.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 499.840 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.8 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) : 0.0 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) : 1.0 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)) : 0.360 985.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.770 267.341 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.822 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.1, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 1.1 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)) : 0.400 879.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 282.647 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.983 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.2, HORB = 0.0, DIAG = 2.2 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) : 0.0 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)) : 0.080 1429.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 816.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 298.911 Mflops Seclr4(Backtransform (CPU)) : 0.030 310.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 2.1 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) : 0.2 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) : 0.4 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) : 1.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1441.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 804.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 688.455 Mflops Seclr4(Backtransform (CPU)) : 0.030 312.109 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.2, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.1 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)) : 0.070 1704.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 894.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.150 114.991 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.263 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 4.7 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.5 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) : 0.1 Time for vector2 (hns) : 0.0 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)) : 0.290 1244.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.010 239.432 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.514 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 1.3 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2477.966 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 774.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 242.938 Mflops Seclr4(Backtransform (CPU)) : 0.370 27.245 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 2.9 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) : 0.0 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) : 1.2 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)) : 0.690 520.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 452.107 Mflops Seclr4(Backtransform (CPU)) : 0.040 246.441 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.3, HORB = 0.0, DIAG = 1.8 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) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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 2376.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 810.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 386.342 Mflops Seclr4(Backtransform (CPU)) : 0.020 490.114 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 1.7 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) : 0.0 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 1112.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 418.304 Mflops Seclr4(Backtransform (CPU)) : 0.710 14.080 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.2 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) : 0.0 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) : 0.0 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 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1938.409 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1292.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.700 273.658 Mflops Seclr4(Backtransform (CPU)) : 0.030 318.020 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.6, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 1.2 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1946.681 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1251.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 409.828 Mflops Seclr4(Backtransform (CPU)) : 0.020 478.387 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.3, HORB = 0.0, DIAG = 1.5 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 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) : 1.9 Wall Time for VxV (hns) : 0.0 77 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1988.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 894.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 318.143 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.464 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.1, HORB = 0.0, DIAG = 2.0 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) : 0.0 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2030.699 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 830.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 259.238 Mflops Seclr4(Backtransform (CPU)) : 0.020 498.444 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.9, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 1.0 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1535.841 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.590 231.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.450 338.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 334.158 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 3.2 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) : 0.1 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) : 0.3 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)) : 0.440 820.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 260.140 Mflops Seclr4(Backtransform (CPU)) : 0.020 494.270 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 2.4 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) : 0.0 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2376.006 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.370 963.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 339.429 Mflops Seclr4(Backtransform (CPU)) : 0.030 326.743 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.1 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) : 1.9 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)) : 0.430 832.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.580 184.967 Mflops Seclr4(Backtransform (CPU)) : 0.170 57.823 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 3.2 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) : 0.0 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) : 0.1 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)) : 0.050 2306.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.490 706.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 339.165 Mflops Seclr4(Backtransform (CPU)) : 0.040 240.242 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.8, HORB = 0.0, DIAG = 1.9 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) : 0.0 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) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 858.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 369.444 Mflops Seclr4(Backtransform (CPU)) : 0.020 485.975 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.7, HORB = 0.0, DIAG = 1.7 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) : 0.0 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) : 1.0 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 872.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.730 275.847 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.497 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 2.2 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) : 0.2 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) : 0.4 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)) : 0.460 797.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 411.274 Mflops Seclr4(Backtransform (CPU)) : 0.030 333.226 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.7 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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) : 1.6 Wall Time for VxV (hns) : 0.0 78 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)) : 2.070 240.417 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.960 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.7, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.3 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)) : 0.340 1061.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 609.188 Mflops Seclr4(Backtransform (CPU)) : 0.030 329.514 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 1.2 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) : 0.0 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) : 0.3 Wall Time for VxV (hns) : 0.0 78 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)) : 1.170 407.876 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.665 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.2 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)) : 0.700 511.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 316.036 Mflops Seclr4(Backtransform (CPU)) : 0.030 319.263 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.3 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) : 0.1 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) : 0.2 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 708.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 317.080 Mflops Seclr4(Backtransform (CPU)) : 0.030 316.683 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 2.0 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) : 0.1 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) : 0.1 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)) : 0.060 1930.161 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 668.133 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 300.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 481.854 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 2.2 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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) : 1.4 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)) : 0.440 813.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 287.479 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.665 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.5, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 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) : 0.9 Wall Time for VxV (hns) : 0.0 79 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1523.024 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 891.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 264.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 504.835 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 2.4 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) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 953.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.520 714.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 298.550 Mflops Seclr4(Backtransform (CPU)) : 0.120 84.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 2.4 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) : 0.0 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) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2064.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 929.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 221.247 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.025 Mflops TIME HAMILT (CPU) = 0.3, HNS = 1.1, HORB = 0.0, DIAG = 2.7 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) : 0.1 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) : 0.4 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) : 2.2 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)) : 0.400 902.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 235.911 Mflops Seclr4(Backtransform (CPU)) : 0.040 247.135 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 2.5 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) : 0.1 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) : 1.2 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)) : 0.480 745.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 561.429 Mflops Seclr4(Backtransform (CPU)) : 0.030 323.464 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 1.4 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) : 0.0 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) : 0.8 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 790.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 221.183 Mflops Seclr4(Backtransform (CPU)) : 0.150 63.337 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.6, HORB = 0.0, DIAG = 2.7 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) : 0.1 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 1971.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1267.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 301.397 Mflops Seclr4(Backtransform (CPU)) : 0.050 195.493 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.1 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)) : 0.060 1971.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 771.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 375.550 Mflops Seclr4(Backtransform (CPU)) : 0.030 325.822 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.8 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) : 0.0 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) : 0.5 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)) : 0.500 715.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.830 168.627 Mflops Seclr4(Backtransform (CPU)) : 0.030 327.665 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 3.4 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) : 0.0 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 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 2073.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.470 794.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 355.474 Mflops Seclr4(Backtransform (CPU)) : 0.030 336.960 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.0 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) : 0.0 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) : 1.2 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)) : 0.420 888.686 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 371.391 Mflops Seclr4(Backtransform (CPU)) : 0.020 492.480 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.4, HORB = 0.0, DIAG = 1.9 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) : 0.2 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 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) : 1.1 Wall Time for VxV (hns) : 0.1 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.860 141.083 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 1137.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 337.032 Mflops Seclr4(Backtransform (CPU)) : 0.050 193.722 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.3, HORB = 0.0, DIAG = 2.7 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 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 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.390 917.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 367.088 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.447 Mflops TIME HAMILT (CPU) = 0.7, 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) : 0.1 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) : 1.1 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)) : 0.400 850.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 281.630 Mflops Seclr4(Backtransform (CPU)) : 0.040 237.512 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.2, HORB = 0.0, DIAG = 2.1 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) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 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) : 1.2 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)) : 0.660 515.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 179.930 Mflops Seclr4(Backtransform (CPU)) : 0.060 158.341 Mflops TIME HAMILT (CPU) = 0.4, HNS = 1.3, HORB = 0.0, DIAG = 3.3 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 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) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 795.358 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 309.880 Mflops Seclr4(Backtransform (CPU)) : 0.020 491.497 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 2.3 Wall Time for VxV (hns) : 0.0 80 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1325.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 813.434 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 307.880 Mflops Seclr4(Backtransform (CPU)) : 0.020 504.100 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 2.1 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) : 0.0 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) : 0.2 Wall Time for VxV (hns) : 0.0 78 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1822.177 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.480 797.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 320.887 Mflops Seclr4(Backtransform (CPU)) : 0.030 342.599 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 2.2 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) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 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)) : 0.060 2056.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1370.912 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 239.577 Mflops Seclr4(Backtransform (CPU)) : 0.020 489.748 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 2.4 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) : 0.0 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 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2467.642 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.460 804.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 320.473 Mflops Seclr4(Backtransform (CPU)) : 0.040 244.874 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 2.1 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) : 0.1 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) : 0.1 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 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)) : 1.380 345.808 Mflops Seclr4(Backtransform (CPU)) : 0.040 239.447 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.8 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: 3.3 (INIT = 0.1 + K-POINTS = 3.2) > SUM OF WALL CLOCK TIMES: 0.9 (INIT = 0.2 + K-POINTS = 0.7) Maximum WALL clock time: 752.949724912643 Maximum CPU time: 3311.73000000000