LiFeAs 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 0.13957 0.00000 0.00000 0.00000 0.13957 0.00000 0.00000 0.00000 0.08315 7.16471 0.00000 0.00000 0.00000 7.16471 0.00000 0.00000 0.00000 12.02603 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.453812E+00 0.172940E+00 0.128934E+00 0.330265E+00 0.238376E-01 3 3 3 1 0.551214E+00 0.634447E-01 -0.952361E-01 -0.323328E+00 0.153968E-01 2 2 2 2 0.160767E+00 -0.131921E+00 -0.641534E+00 -0.544700E+00 0.881934E+00 0 0 0 3 0.734427E+00 0.710140E+00 -0.611157E-01 -0.293528E+00 0.480843E-02 0 0 0 4 0.845262E+00 0.123324E+01 -0.413013E-01 -0.263948E+00 0.174327E-02 0 0 0 5 0.934366E+00 0.178923E+01 -0.313394E-01 -0.244272E+00 0.856642E-03 0 0 0 6 0.101269E+01 0.238604E+01 -0.250828E-01 -0.229102E+00 0.482765E-03 0 0 0 7 0.108397E+01 0.302387E+01 -0.207531E-01 -0.216711E+00 0.296117E-03 0 0 0 8 0.115008E+01 0.370143E+01 -0.175785E-01 -0.206258E+00 0.192818E-03 0 0 0 9 0.121211E+01 0.441712E+01 -0.151565E-01 -0.197248E+00 0.131375E-03 0 0 0 10 0.127081E+01 0.516935E+01 -0.132533E-01 -0.189360E+00 0.927866E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.399890E-01 0.715586E-01 0.632705E-01 -0.462392E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87864 3.09259 0.00000 LO COEFFICIENT: l,A,B,C 1 0.81223 4.70111 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07203 0.00000 0.99286 LO COEFFICIENT: l,A,B,C 2 0.97341 0.24393 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)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 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 -0.487714E+00 0.180693E+00 0.159361E+00 0.388681E+00 0.271620E-01 3 3 3 1 0.502227E+00 -0.249574E+00 -0.142246E+00 -0.364123E+00 0.212628E-01 2 2 2 2 0.624837E-01 -0.962969E-01 -0.122992E+01 -0.160040E+01 0.186644E+01 0 0 0 3 0.851589E+00 0.853035E+00 -0.625434E-01 -0.319069E+00 0.365534E-02 0 0 0 4 0.995478E+00 0.158079E+01 -0.406151E-01 -0.283845E+00 0.120554E-02 0 0 0 5 0.110676E+01 0.234218E+01 -0.303500E-01 -0.261517E+00 0.571152E-03 0 0 0 6 0.120304E+01 0.315434E+01 -0.240905E-01 -0.244655E+00 0.315476E-03 0 0 0 7 0.128993E+01 0.401935E+01 -0.198307E-01 -0.231051E+00 0.191089E-03 0 0 0 8 0.137007E+01 0.493632E+01 -0.167406E-01 -0.219666E+00 0.123383E-03 0 0 0 9 0.144501E+01 0.590356E+01 -0.144001E-01 -0.209907E+00 0.835679E-04 0 0 0 10 0.151576E+01 0.691922E+01 -0.125705E-01 -0.201398E+00 0.587671E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.283383E+00 0.595222E+00 0.977618E+00 0.346467E-01 0 3 0 2 -0.708809E+00 -0.366020E+00 0.167755E+00 0.132845E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.89286 2.73252 0.00000 LO COEFFICIENT: l,A,B,C 0 1.29429 0.00000 -2.22754 LO COEFFICIENT: l,A,B,C 1 0.88909 3.13909 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99760 0.05068 0.00000 LO COEFFICIENT: l,A,B,C 2 0.98183 0.00000 0.08655 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 66 :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.469322E+00 0.237772E-01 0.130448E+00 0.334310E+00 0.318623E-01 1 1 1 1 0.479989E+00 0.532688E-01 -0.148552E+00 -0.349831E+00 0.453060E-01 0 0 0 2 0.635228E+00 0.414681E+00 -0.756759E-01 -0.301280E+00 0.871915E-02 0 0 0 3 0.738279E+00 0.809275E+00 -0.513508E-01 -0.273006E+00 0.328933E-02 0 0 0 4 0.824492E+00 0.125217E+01 -0.383277E-01 -0.252262E+00 0.156705E-02 0 0 0 5 0.901064E+00 0.174168E+01 -0.301576E-01 -0.235850E+00 0.850469E-03 0 0 0 6 0.970953E+00 0.227471E+01 -0.245771E-01 -0.222351E+00 0.503584E-03 0 0 0 7 0.103577E+01 0.284840E+01 -0.205483E-01 -0.210965E+00 0.317822E-03 0 0 0 8 0.109654E+01 0.346027E+01 -0.175207E-01 -0.201180E+00 0.210713E-03 0 0 0 9 0.115396E+01 0.410820E+01 -0.151746E-01 -0.192648E+00 0.145320E-03 0 0 0 10 0.120855E+01 0.479034E+01 -0.133116E-01 -0.185120E+00 0.103520E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.194578E-01 -0.445707E-01 0.390684E-01 -0.354665E-01 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.84143 3.02727 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04136 0.00000 0.99753 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= 2.4100000 2.1400000 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.0949774 0.0664983 0.1060203 ONE/UNIT CELL VOLUME= 0.161987080E-02 LATTICE CONSTANTS ARE: 7.16471 7.16471 12.02603 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.06223 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.03639 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.03639 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= -1 0 -1 IND= 8 1. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.01135 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01135 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01135 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01135 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.01135 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.01135 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.01135 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.01135 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.02334 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.02334 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.01438 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.01438 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.01438 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.01438 K= -1 -1 -1 IND= 8 1. WAVE= 1 1 1 TAUP= 1.00000 WARPING= 0.00522 2. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= 0.00522 3. WAVE= 1 -1 -1 TAUP= -1.00000 WARPING= -0.00522 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00522 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= -0.00522 6. WAVE= -1 1 1 TAUP= -1.00000 WARPING= -0.00522 7. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= -0.00522 8. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00522 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= 0.00287 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= 0.00287 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= 0.00287 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= 0.00287 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= -0.00287 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= -0.00287 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= -0.00287 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= -0.00287 K= 0 0 -3 IND= 2 Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 308.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1519.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 457.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.7, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 597 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5522890 -3.5522890 -3.5443087 -3.5443087 -3.5426782 -3.5408685 -2.9731825 -2.9728148 -2.1773473 -2.1772947 -2.1767558 -2.1766009 -2.1758887 -2.1758887 -2.1757569 -2.1757569 -2.1747888 -2.1747513 -0.4962583 -0.3967201 -0.0044210 0.0915915 0.1379100 0.1379100 0.1729816 0.2340583 0.2340583 0.2736492 0.2927244 0.3475119 0.3562951 0.3562951 0.3945649 0.4766775 0.5779214 0.5779214 0.6147222 0.7289446 0.7628432 0.8250473 0.8250473 0.8257858 0.9272182 1.0980850 1.1368464 1.1368464 1.1625426 1.2070746 1.2198569 1.2198569 1.3343398 1.3741167 1.5010512 1.5085709 1.5085709 1.6338668 1.6338668 1.6412044 1.7081267 1.7081267 1.7565491 1.7741778 1.8150059 1.9704095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1206.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 396.496 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.00000 0.06667 2 MATRIX SIZE 601 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522892 -3.5522892 -3.5443086 -3.5443086 -3.5426784 -3.5408715 -2.9731822 -2.9728151 -2.1773496 -2.1772915 -2.1767553 -2.1766002 -2.1758952 -2.1758952 -2.1757619 -2.1757619 -2.1748223 -2.1747563 -0.4958269 -0.3976127 -0.0025755 0.0912669 0.1376191 0.1376191 0.1729825 0.2345667 0.2345667 0.2741800 0.2927675 0.3475117 0.3567640 0.3567640 0.3945655 0.4692675 0.5750882 0.5750882 0.6209813 0.7288996 0.7621510 0.8252879 0.8296611 0.8296611 0.9263936 1.0972723 1.1357653 1.1357653 1.1666075 1.2080282 1.2169442 1.2169442 1.3328984 1.3756915 1.5100798 1.5149017 1.5149017 1.6032719 1.6032719 1.6411757 1.7407412 1.7422968 1.7422968 1.7731209 1.8164347 1.9437546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 589 allocate HS 2.6 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 589 128 allocate hpanel 0.6 MB dimensions 589 128 allocate spanelus 0.6 MB dimensions 589 128 allocate slen 0.6 MB dimensions 589 128 allocate x2 0.6 MB dimensions 589 128 allocate legendre 7.5 MB dimensions 589 13 128 allocate al,bl (row) 0.2 MB dimensions 589 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 589 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3405.608 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1201.979 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 306.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 555.074 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.00000 0.13333 3 MATRIX SIZE 589 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522877 -3.5522877 -3.5443084 -3.5443084 -3.5426780 -3.5408705 -2.9731816 -2.9728157 -2.1773519 -2.1772727 -2.1767502 -2.1765942 -2.1758468 -2.1758468 -2.1757414 -2.1757414 -2.1748047 -2.1747139 -0.4945704 -0.4001579 0.0027690 0.0902631 0.1368316 0.1368316 0.1729851 0.2359886 0.2359886 0.2758369 0.2929984 0.3475127 0.3581426 0.3581426 0.3945687 0.4505481 0.5673750 0.5673750 0.6363109 0.7287406 0.7602075 0.8239734 0.8427652 0.8427652 0.9246514 1.0915442 1.1310991 1.1310991 1.1784400 1.2108841 1.2108841 1.2154283 1.3293085 1.3796576 1.5282749 1.5282749 1.5349239 1.5601512 1.5601512 1.6410092 1.7022928 1.7692941 1.8002031 1.8002031 1.8206449 1.8898102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.3 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 958.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 397.025 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.8, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.00000 0.20000 4 MATRIX SIZE 604 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522906 -3.5522906 -3.5443084 -3.5443084 -3.5426762 -3.5408739 -2.9731806 -2.9728166 -2.1773745 -2.1772949 -2.1767509 -2.1766448 -2.1758721 -2.1758721 -2.1757790 -2.1757790 -2.1748094 -2.1747310 -0.4926110 -0.4039814 0.0110551 0.0884772 0.1356717 0.1356717 0.1729887 0.2380351 0.2380351 0.2788193 0.2933263 0.3475113 0.3603194 0.3603194 0.3945302 0.4262759 0.5565816 0.5565816 0.6551217 0.7283739 0.7573021 0.8222490 0.8626276 0.8626276 0.9236353 1.0767625 1.1195497 1.1195497 1.1969900 1.2075875 1.2075875 1.2357939 1.3248756 1.3846360 1.5004307 1.5004307 1.5686568 1.5686568 1.5695831 1.6407232 1.6544106 1.7588191 1.8272832 1.8349713 1.8612256 1.8612256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 616 2 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) : 0.8 number of local orbitals, nlo (hamilt) 58 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1113.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 394.506 Mflops Seclr4(Backtransform (CPU)) : 0.020 303.565 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.00000 0.26667 5 MATRIX SIZE 616 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522909 -3.5522909 -3.5443090 -3.5443090 -3.5426784 -3.5408743 -2.9731795 -2.9728177 -2.1773804 -2.1772951 -2.1767525 -2.1766694 -2.1759188 -2.1759188 -2.1758101 -2.1758101 -2.1748236 -2.1747529 -0.4901720 -0.4085115 0.0214183 0.0857725 0.1344088 0.1344088 0.1729829 0.2403141 0.2403141 0.2833978 0.2937136 0.3475078 0.3630620 0.3630620 0.3945270 0.4003605 0.5448288 0.5448288 0.6737564 0.7276564 0.7539282 0.8205417 0.8873511 0.8873511 0.9250472 1.0546934 1.0997965 1.0997965 1.2107429 1.2107429 1.2206447 1.2692340 1.3205667 1.3895639 1.4579041 1.4579041 1.5994582 1.6021951 1.6021951 1.6049031 1.6463258 1.7315416 1.8013583 1.8357952 1.9141962 1.9141962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 616 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1947.874 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 865.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 206.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 607.130 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.00000 0.33333 6 MATRIX SIZE 616 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522911 -3.5522911 -3.5443112 -3.5443112 -3.5426777 -3.5408745 -2.9731785 -2.9728187 -2.1773836 -2.1772853 -2.1767886 -2.1767062 -2.1758739 -2.1758739 -2.1758137 -2.1758137 -2.1747834 -2.1747510 -0.4876033 -0.4130327 0.0327550 0.0819834 0.1332489 0.1332489 0.1729598 0.2424386 0.2424386 0.2900152 0.2940870 0.3475080 0.3659989 0.3659989 0.3752147 0.3945248 0.5339851 0.5339851 0.6901908 0.7263260 0.7506825 0.8191377 0.9152763 0.9152763 0.9301560 1.0296351 1.0740287 1.0740287 1.2193132 1.2193132 1.2470094 1.3124162 1.3169610 1.3937544 1.4200441 1.4200441 1.5584718 1.5892917 1.6402231 1.6402231 1.6775453 1.7004338 1.7915298 1.8450841 1.9227845 1.9227845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7640.698 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1348.358 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 526.945 Mflops Seclr4(Backtransform (CPU)) : 0.010 608.634 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.40000 7 MATRIX SIZE 612 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522912 -3.5522912 -3.5443102 -3.5443102 -3.5426766 -3.5408747 -2.9731777 -2.9728195 -2.1773886 -2.1772810 -2.1767871 -2.1766980 -2.1758769 -2.1758769 -2.1757933 -2.1757933 -2.1747726 -2.1747533 -0.4853903 -0.4167398 0.0436840 0.0771260 0.1323713 0.1323713 0.1729683 0.2440657 0.2440657 0.2943802 0.2989738 0.3475078 0.3525994 0.3685433 0.3685433 0.3945234 0.5256580 0.5256580 0.7033597 0.7239768 0.7481426 0.8181714 0.9393675 0.9448326 0.9448326 1.0052171 1.0452608 1.0452608 1.2299826 1.2299826 1.2720806 1.3144061 1.3617304 1.3901952 1.3901952 1.3967759 1.5198427 1.5465097 1.6777881 1.6777881 1.6803345 1.7216313 1.7945262 1.8534053 1.8897064 1.8897064 1.9764327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1091.528 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 265.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 304.317 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 1.4 K= 0.00000 0.00000 0.46667 8 MATRIX SIZE 612 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522913 -3.5522913 -3.5443103 -3.5443103 -3.5426767 -3.5408748 -2.9731772 -2.9728199 -2.1773926 -2.1772758 -2.1767865 -2.1767007 -2.1758790 -2.1758790 -2.1757963 -2.1757963 -2.1747711 -2.1747549 -0.4840844 -0.4188533 0.0518761 0.0723284 0.1319010 0.1319010 0.1729689 0.2449369 0.2449369 0.2945413 0.3092314 0.3350868 0.3475088 0.3700350 0.3700350 0.3945227 0.5211211 0.5211211 0.7127948 0.7201660 0.7467536 0.8176851 0.9505268 0.9726244 0.9726244 0.9859309 1.0177049 1.0177049 1.2379261 1.2379261 1.2888006 1.3130847 1.3727469 1.3727469 1.3983458 1.4098276 1.4963171 1.4975468 1.6755442 1.7054460 1.7054460 1.7443273 1.8100274 1.8584871 1.8602852 1.8602852 1.9315871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1096.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 400.468 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.04000 0.00000 9 MATRIX SIZE 603 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5522602 -3.5522564 -3.5443425 -3.5443396 -3.5426711 -3.5408753 -2.9731804 -2.9728157 -2.1773616 -2.1772933 -2.1767468 -2.1766433 -2.1758914 -2.1758899 -2.1757587 -2.1757552 -2.1747835 -2.1747730 -0.4954558 -0.3964799 -0.0034447 0.0920786 0.1366908 0.1381785 0.1736300 0.2305944 0.2336351 0.2738764 0.2931842 0.3469000 0.3527246 0.3548615 0.3959729 0.4780921 0.5638010 0.5779616 0.6260861 0.7292314 0.7675032 0.8229679 0.8269575 0.8319849 0.9278523 1.0991589 1.1255667 1.1338756 1.1690295 1.2045963 1.2076679 1.2161189 1.3467627 1.3865508 1.4995400 1.5034050 1.5078804 1.6357216 1.6365508 1.6375766 1.6976108 1.7019764 1.7782111 1.7838602 1.8301880 1.9732076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 454.515 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.04000 0.06667 10 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522594 -3.5522564 -3.5443424 -3.5443396 -3.5426711 -3.5408781 -2.9731801 -2.9728159 -2.1773510 -2.1772878 -2.1767450 -2.1766377 -2.1758912 -2.1758781 -2.1757554 -2.1757552 -2.1748103 -2.1747510 -0.4950255 -0.3973656 -0.0016182 0.0917507 0.1364079 0.1378940 0.1736288 0.2311226 0.2341351 0.2744096 0.2932285 0.3468996 0.3531271 0.3552880 0.3960279 0.4705415 0.5631811 0.5751666 0.6302075 0.7293512 0.7669876 0.8273057 0.8314015 0.8315009 0.9273026 1.0979107 1.1249898 1.1334770 1.1726165 1.1961748 1.2042291 1.2237009 1.3469058 1.3861677 1.5015769 1.5100617 1.5189939 1.5973583 1.6054932 1.6497927 1.7167079 1.7368945 1.7738536 1.7813253 1.8322403 1.9467086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 450.000 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.04000 0.13333 11 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522599 -3.5522562 -3.5443419 -3.5443390 -3.5426709 -3.5408789 -2.9731795 -2.9728165 -2.1773574 -2.1772838 -2.1767386 -2.1766506 -2.1758846 -2.1758563 -2.1757735 -2.1757608 -2.1748006 -2.1747277 -0.4937722 -0.3998928 0.0036695 0.0907238 0.1356212 0.1371060 0.1736312 0.2325978 0.2355343 0.2760718 0.2934482 0.3468983 0.3542897 0.3565321 0.3961718 0.4517804 0.5589157 0.5675353 0.6420464 0.7295648 0.7654979 0.8297930 0.8395353 0.8444127 0.9264588 1.0911023 1.1219054 1.1292428 1.1800009 1.1945508 1.1965404 1.2334080 1.3465206 1.3858120 1.5154087 1.5271323 1.5283700 1.5592935 1.5670830 1.6516869 1.7061475 1.7703611 1.7911341 1.8065824 1.8398594 1.8938694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 443.077 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.04000 0.20000 12 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522597 -3.5522563 -3.5443421 -3.5443391 -3.5426689 -3.5408792 -2.9731785 -2.9728174 -2.1773619 -2.1772758 -2.1767386 -2.1766633 -2.1758677 -2.1758577 -2.1757885 -2.1757746 -2.1747946 -2.1747241 -0.4918176 -0.4036897 0.0118697 0.0889093 0.1345152 0.1359775 0.1736228 0.2347136 0.2375454 0.2790560 0.2937774 0.3468964 0.3560528 0.3584744 0.3964492 0.4278589 0.5502012 0.5568619 0.6586643 0.7296120 0.7631877 0.8276908 0.8573862 0.8639986 0.9273332 1.0747224 1.1126650 1.1173306 1.1883621 1.1908822 1.2095028 1.2487877 1.3447168 1.3859135 1.4927331 1.5090230 1.5408447 1.5601456 1.5914650 1.6509559 1.6626376 1.7606327 1.8291661 1.8334646 1.8669150 1.8676382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1322.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 365.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.04000 0.26667 13 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522602 -3.5522580 -3.5443422 -3.5443392 -3.5426696 -3.5408804 -2.9731775 -2.9728185 -2.1773731 -2.1772837 -2.1767375 -2.1766751 -2.1758902 -2.1758846 -2.1758028 -2.1758013 -2.1747979 -2.1747418 -0.4893846 -0.4081904 0.0221256 0.0861573 0.1333067 0.1347252 0.1736166 0.2370622 0.2397892 0.2836100 0.2941865 0.3468934 0.3579686 0.3608804 0.3968407 0.4028249 0.5393808 0.5451868 0.6763486 0.7292379 0.7604253 0.8255663 0.8778198 0.8883912 0.9326446 1.0507085 1.0948393 1.0992944 1.1918472 1.1992349 1.2308893 1.2769483 1.3420123 1.3844753 1.4522219 1.4715943 1.5707850 1.5933828 1.6143054 1.6261283 1.6500045 1.7355373 1.8042787 1.8413996 1.9111406 1.9122733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1070.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 232.306 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.04000 0.33333 14 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522606 -3.5522585 -3.5443417 -3.5443388 -3.5426696 -3.5408813 -2.9731764 -2.9728195 -2.1773759 -2.1772686 -2.1767379 -2.1766816 -2.1758843 -2.1758717 -2.1758036 -2.1757986 -2.1747686 -2.1747394 -0.4868215 -0.4126838 0.0333451 0.0823191 0.1322157 0.1335755 0.1736138 0.2392365 0.2418794 0.2899582 0.2947946 0.3468967 0.3583212 0.3633872 0.3803498 0.3973333 0.5289408 0.5343913 0.6925434 0.7281713 0.7577124 0.8237878 0.8973423 0.9159574 0.9453545 1.0240972 1.0703302 1.0764001 1.1985061 1.2114279 1.2537285 1.3169835 1.3395761 1.3774896 1.4180275 1.4448945 1.5653728 1.5876431 1.6308631 1.6319382 1.6780080 1.7123464 1.7952368 1.8445185 1.9138460 1.9207128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1011.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 260.287 Mflops Seclr4(Backtransform (CPU)) : 0.010 596.758 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.00000 0.04000 0.40000 15 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522606 -3.5522586 -3.5443417 -3.5443384 -3.5426691 -3.5408815 -2.9731756 -2.9728203 -2.1773826 -2.1772740 -2.1767353 -2.1766796 -2.1758754 -2.1758642 -2.1757952 -2.1757917 -2.1747636 -2.1747387 -0.4846136 -0.4163706 0.0441678 0.0774237 0.1314069 0.1327078 0.1736146 0.2408877 0.2434732 0.2942050 0.2996974 0.3468890 0.3491029 0.3654852 0.3696401 0.3978335 0.5207975 0.5260840 0.7057950 0.7259873 0.7555610 0.8225467 0.9139185 0.9451888 0.9661912 0.9991568 1.0423588 1.0500646 1.2071902 1.2241714 1.2725530 1.3385621 1.3629980 1.3637690 1.3962431 1.4318887 1.5264165 1.5501987 1.6491545 1.6684454 1.7021949 1.7228774 1.7992082 1.8329417 1.8769204 1.9101078 1.9952280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1248.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 243.638 Mflops Seclr4(Backtransform (CPU)) : 0.230 26.118 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.04000 0.46667 16 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522616 -3.5522587 -3.5443418 -3.5443384 -3.5426692 -3.5408816 -2.9731751 -2.9728207 -2.1773868 -2.1772800 -2.1767360 -2.1766907 -2.1758802 -2.1758784 -2.1757987 -2.1757950 -2.1747654 -2.1747411 -0.4833104 -0.4184730 0.0522902 0.0726098 0.1309787 0.1322426 0.1736129 0.2417711 0.2443286 0.2945963 0.3095175 0.3341355 0.3468904 0.3666839 0.3688081 0.3981582 0.5163360 0.5215496 0.7155405 0.7220609 0.7543759 0.8219154 0.9262408 0.9730795 0.9808760 0.9922192 1.0149177 1.0223839 1.2134874 1.2337383 1.2813278 1.3401648 1.3506423 1.3811336 1.4159509 1.4277233 1.5004712 1.5025194 1.6594920 1.6973736 1.7184843 1.7396417 1.8125635 1.8156693 1.8418949 1.9072293 1.9580174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1447.212 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 445.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.08000 0.00000 17 MATRIX SIZE 601 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5521707 -3.5521593 -3.5444418 -3.5444307 -3.5426489 -3.5408952 -2.9731742 -2.9728182 -2.1773529 -2.1772805 -2.1767500 -2.1766477 -2.1758875 -2.1758751 -2.1757574 -2.1757530 -2.1747805 -2.1747683 -0.4930649 -0.3957858 -0.0005347 0.0934871 0.1331043 0.1389889 0.1755866 0.2207290 0.2323760 0.2745422 0.2940585 0.3439997 0.3450667 0.3509463 0.3998683 0.4807932 0.5388015 0.5780465 0.6435497 0.7271906 0.7838853 0.8183567 0.8326426 0.8493653 0.9298438 1.0982666 1.1006480 1.1262641 1.1791388 1.1869053 1.1966362 1.2073949 1.3754543 1.4155901 1.4906900 1.4945190 1.5079303 1.6121246 1.6424313 1.6489694 1.6922508 1.7087293 1.7890127 1.8309090 1.8661434 1.9814724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1006.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 217.103 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.08000 0.06667 18 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521722 -3.5521595 -3.5444419 -3.5444309 -3.5426491 -3.5408979 -2.9731740 -2.9728184 -2.1773550 -2.1772833 -2.1767499 -2.1766646 -2.1758930 -2.1758880 -2.1757806 -2.1757564 -2.1747949 -2.1747452 -0.4926379 -0.3966523 0.0012311 0.0931304 0.1328309 0.1387113 0.1755776 0.2213244 0.2328500 0.2750340 0.2941285 0.3442510 0.3450739 0.3512775 0.4000340 0.4726302 0.5405972 0.5753593 0.6454939 0.7280001 0.7835979 0.8221073 0.8369674 0.8486230 0.9298698 1.0985508 1.0985849 1.1274852 1.1717678 1.1753221 1.1968670 1.2263203 1.3775344 1.4118309 1.4895646 1.4972632 1.5208114 1.5823511 1.6140070 1.6647620 1.7145144 1.7306164 1.7875450 1.8214171 1.8678648 1.9552934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1302.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 527.250 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.08000 0.13333 19 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521725 -3.5521595 -3.5444415 -3.5444309 -3.5426491 -3.5408998 -2.9731734 -2.9728190 -2.1773591 -2.1772686 -2.1767484 -2.1766868 -2.1758893 -2.1758579 -2.1757840 -2.1757659 -2.1748000 -2.1747439 -0.4913944 -0.3991242 0.0063444 0.0920299 0.1321099 0.1379531 0.1755571 0.2229845 0.2341777 0.2765591 0.2944050 0.3448767 0.3451963 0.3522360 0.4005484 0.4535988 0.5408368 0.5679954 0.6524986 0.7297714 0.7827400 0.8323450 0.8466258 0.8492775 0.9308420 1.0893083 1.0983919 1.1240757 1.1601211 1.1659731 1.2091666 1.2471744 1.3825161 1.4023579 1.4908218 1.5147106 1.5196484 1.5692461 1.5700682 1.6777008 1.7157563 1.7789640 1.7850669 1.8224739 1.8727416 1.9052525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.4 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1006.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 215.518 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.08000 0.20000 20 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521726 -3.5521595 -3.5444422 -3.5444309 -3.5426471 -3.5408998 -2.9731725 -2.9728199 -2.1773715 -2.1772741 -2.1767470 -2.1766992 -2.1758890 -2.1758580 -2.1757978 -2.1757776 -2.1747963 -2.1747351 -0.4894550 -0.4028420 0.0142724 0.0900910 0.1311368 0.1368699 0.1755284 0.2253602 0.2360868 0.2792463 0.2949186 0.3450146 0.3460933 0.3537041 0.4014264 0.4304465 0.5354760 0.5576322 0.6649962 0.7314245 0.7813828 0.8433385 0.8468673 0.8679843 0.9350419 1.0683015 1.0941628 1.1115178 1.1569986 1.1690382 1.2272385 1.2673606 1.3875054 1.3894460 1.4738509 1.5169296 1.5281017 1.5430170 1.5989165 1.6779677 1.6846708 1.7665316 1.8340221 1.8347644 1.8786693 1.8810835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1276.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 438.549 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.08000 0.26667 21 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521709 -3.5521595 -3.5444420 -3.5444302 -3.5426466 -3.5409000 -2.9731714 -2.9728209 -2.1773589 -2.1772370 -2.1767303 -2.1766931 -2.1758662 -2.1758634 -2.1757940 -2.1757791 -2.1747705 -2.1747288 -0.4870400 -0.4072536 0.0241890 0.0871822 0.1301409 0.1356681 0.1755055 0.2279896 0.2382203 0.2831399 0.2958285 0.3450212 0.3469497 0.3554789 0.4026372 0.4068807 0.5263471 0.5462185 0.6806105 0.7323776 0.7797499 0.8407053 0.8609259 0.8913054 0.9450539 1.0398353 1.0811716 1.0979174 1.1549639 1.1833370 1.2471675 1.2933034 1.3724417 1.3914139 1.4405236 1.5014224 1.5411116 1.5726248 1.6297074 1.6442580 1.6664493 1.7456202 1.8149937 1.8519028 1.9013057 1.9067474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1230.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 273.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.08000 0.33333 22 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521714 -3.5521611 -3.5444421 -3.5444303 -3.5426476 -3.5409010 -2.9731704 -2.9728219 -2.1773674 -2.1772475 -2.1767286 -2.1767045 -2.1758692 -2.1758606 -2.1758035 -2.1757923 -2.1747706 -2.1747345 -0.4844959 -0.4116650 0.0350403 0.0831710 0.1293038 0.1345560 0.1754830 0.2303967 0.2401969 0.2877636 0.2978765 0.3449996 0.3463507 0.3572518 0.3859067 0.4040396 0.5166244 0.5355779 0.6962860 0.7323565 0.7781722 0.8380774 0.8736395 0.9176709 0.9618937 1.0109362 1.0599024 1.0813020 1.1600945 1.1974720 1.2631623 1.3287195 1.3532929 1.3926637 1.4171842 1.4840216 1.5627259 1.5973906 1.6078391 1.6268972 1.6788180 1.7301979 1.8087973 1.8328291 1.8969217 1.9251646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 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) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1011.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 216.589 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.08000 0.40000 23 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521719 -3.5521616 -3.5444417 -3.5444299 -3.5426475 -3.5409017 -2.9731696 -2.9728227 -2.1773719 -2.1772443 -2.1767299 -2.1766870 -2.1758737 -2.1758669 -2.1758147 -2.1758030 -2.1747625 -2.1747320 -0.4823034 -0.4152889 0.0455330 0.0781426 0.1287317 0.1337141 0.1754728 0.2322110 0.2417068 0.2911223 0.3031773 0.3411117 0.3450546 0.3586867 0.3718192 0.4053669 0.5087771 0.5273348 0.7096103 0.7311026 0.7769799 0.8360966 0.8846033 0.9457414 0.9821526 0.9878800 1.0341142 1.0607755 1.1679349 1.2113563 1.2683461 1.3352776 1.3702309 1.3924837 1.4130554 1.4752040 1.5407946 1.5632996 1.6179204 1.6446753 1.7114469 1.7265171 1.7987857 1.8110248 1.8623575 1.9433489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1224.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 451.998 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.08000 0.46667 24 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521719 -3.5521616 -3.5444412 -3.5444294 -3.5426470 -3.5409018 -2.9731691 -2.9728231 -2.1773742 -2.1772422 -2.1767289 -2.1766837 -2.1758757 -2.1758682 -2.1758032 -2.1757926 -2.1747577 -2.1747325 -0.4810085 -0.4173568 0.0534552 0.0732610 0.1284507 0.1332640 0.1754679 0.2331789 0.2425215 0.2923302 0.3114394 0.3312665 0.3450428 0.3594947 0.3667166 0.4062036 0.5044329 0.5228140 0.7187036 0.7285575 0.7763649 0.8350292 0.8924287 0.9696953 0.9736264 1.0071388 1.0083815 1.0380853 1.1737161 1.2227611 1.2640293 1.3239740 1.3920462 1.4007111 1.4329495 1.4717638 1.5098141 1.5191069 1.6326785 1.6757456 1.7239087 1.7392713 1.7673453 1.8044968 1.8456129 1.9550026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1206.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 402.003 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.8, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.12000 0.00000 25 MATRIX SIZE 601 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5520258 -3.5519996 -3.5446047 -3.5445813 -3.5426127 -3.5409310 -2.9731642 -2.9728224 -2.1773189 -2.1772247 -2.1767279 -2.1766911 -2.1758892 -2.1758777 -2.1757913 -2.1757611 -2.1747627 -2.1747316 -0.4891359 -0.3947236 0.0042492 0.0955850 0.1273206 0.1403451 0.1788023 0.2057373 0.2302748 0.2756014 0.2942876 0.3339196 0.3420300 0.3452405 0.4056591 0.4819072 0.5125091 0.5780572 0.6593971 0.7213813 0.8077795 0.8191313 0.8419720 0.8741821 0.9336489 1.0645553 1.1002524 1.1172883 1.1445204 1.1827192 1.1860678 1.2240949 1.3988631 1.4502883 1.4845802 1.4859721 1.5108589 1.5795620 1.6550618 1.6684881 1.6876669 1.7403747 1.8037234 1.8822959 1.9112240 1.9945824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1302.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 399.000 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.12000 0.06667 26 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520255 -3.5520007 -3.5446052 -3.5445812 -3.5426126 -3.5409322 -2.9731640 -2.9728226 -2.1773364 -2.1772308 -2.1767285 -2.1767058 -2.1758938 -2.1758933 -2.1758029 -2.1757771 -2.1747738 -2.1747441 -0.4887148 -0.3955570 0.0059067 0.0951719 0.1271098 0.1400826 0.1787860 0.2064424 0.2307122 0.2759393 0.2944648 0.3340580 0.3420265 0.3454749 0.4059615 0.4719705 0.5175132 0.5755424 0.6588422 0.7237134 0.8082387 0.8215633 0.8459016 0.8734686 0.9341105 1.0655782 1.0979196 1.1199950 1.1407269 1.1503003 1.2187777 1.2287124 1.4016483 1.4456622 1.4776335 1.4879129 1.5228090 1.5602485 1.6312199 1.6770058 1.7311700 1.7394925 1.8024024 1.8676107 1.9103406 1.9686892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1218.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 411.749 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.12000 0.13333 27 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520255 -3.5519998 -3.5446051 -3.5445810 -3.5426126 -3.5409336 -2.9731634 -2.9728232 -2.1773348 -2.1772265 -2.1767268 -2.1766943 -2.1758934 -2.1758627 -2.1757982 -2.1757722 -2.1747878 -2.1747517 -0.4874889 -0.3979366 0.0107050 0.0939001 0.1265669 0.1393788 0.1787439 0.2084113 0.2319333 0.2769635 0.2950483 0.3344471 0.3420267 0.3461572 0.4068900 0.4524723 0.5219176 0.5686241 0.6603105 0.7285722 0.8083809 0.8290276 0.8571054 0.8715263 0.9363924 1.0680128 1.0854866 1.1160471 1.1308936 1.1376690 1.2385966 1.2518471 1.4052783 1.4368039 1.4685645 1.4957992 1.5125961 1.5640230 1.5955117 1.7059359 1.7345342 1.7861848 1.7945514 1.8470701 1.9044680 1.9218630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 986.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 186.737 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.12000 0.20000 28 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520254 -3.5519998 -3.5446057 -3.5445811 -3.5426107 -3.5409335 -2.9731625 -2.9728240 -2.1773371 -2.1772350 -2.1767254 -2.1767043 -2.1758915 -2.1758559 -2.1758058 -2.1757786 -2.1747816 -2.1747298 -0.4855765 -0.4015207 0.0181405 0.0916742 0.1259322 0.1383609 0.1786849 0.2112369 0.2336850 0.2786843 0.2961899 0.3349614 0.3420199 0.3471786 0.4084033 0.4306570 0.5194304 0.5587757 0.6677607 0.7330548 0.8076598 0.8390728 0.8688541 0.8741526 0.9426672 1.0577248 1.0689799 1.1045157 1.1198019 1.1520298 1.2532595 1.2801916 1.3945243 1.4366982 1.4535328 1.5007074 1.5060958 1.5733266 1.5948003 1.7102552 1.7155131 1.7768813 1.8412141 1.8441786 1.8856877 1.8928179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1148.248 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 363.612 Mflops Seclr4(Backtransform (CPU)) : 0.010 588.906 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.12000 0.26667 29 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520261 -3.5519999 -3.5446055 -3.5445804 -3.5426103 -3.5409338 -2.9731614 -2.9728250 -2.1773561 -2.1772380 -2.1767360 -2.1767044 -2.1758858 -2.1758588 -2.1758029 -2.1757731 -2.1747717 -2.1747287 -0.4831944 -0.4057825 0.0274363 0.0883924 0.1254234 0.1372286 0.1786315 0.2143735 0.2356404 0.2809414 0.2982141 0.3352951 0.3420155 0.3483922 0.4090441 0.4104136 0.5116504 0.5477987 0.6807101 0.7361458 0.8066898 0.8473982 0.8663954 0.8953886 0.9546355 1.0262136 1.0619417 1.0960136 1.1155911 1.1687826 1.2649700 1.3091491 1.3702644 1.4330016 1.4424990 1.5151993 1.5152869 1.5698127 1.6251471 1.6779867 1.6898908 1.7566301 1.8362822 1.8478747 1.8964179 1.9005401 1.9953377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1153.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 360.916 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.12000 0.33333 30 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520258 -3.5520000 -3.5446057 -3.5445805 -3.5426112 -3.5409339 -2.9731605 -2.9728260 -2.1773560 -2.1772305 -2.1767336 -2.1767088 -2.1758725 -2.1758363 -2.1758118 -2.1757825 -2.1747655 -2.1747329 -0.4806838 -0.4100532 0.0376229 0.0840163 0.1251526 0.1361821 0.1785826 0.2172609 0.2374488 0.2833234 0.3017433 0.3347754 0.3420056 0.3495784 0.3895792 0.4126866 0.5023049 0.5374497 0.6958984 0.7378072 0.8061932 0.8502437 0.8664945 0.9193343 0.9698651 1.0000209 1.0446481 1.0860822 1.1209796 1.1837204 1.2664114 1.3430752 1.3435221 1.4267737 1.4463117 1.5187114 1.5395574 1.5870191 1.6174782 1.6398265 1.6805700 1.7399629 1.8053244 1.8327148 1.8877052 1.9413621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1064.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 368.146 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.759 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.12000 0.40000 31 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520262 -3.5520014 -3.5446056 -3.5445804 -3.5426114 -3.5409348 -2.9731597 -2.9728267 -2.1773623 -2.1772459 -2.1767325 -2.1767182 -2.1758754 -2.1758618 -2.1758190 -2.1757974 -2.1747682 -2.1747388 -0.4785188 -0.4135690 0.0475236 0.0787099 0.1250789 0.1353839 0.1785488 0.2194362 0.2388263 0.2851973 0.3073770 0.3321300 0.3419872 0.3505229 0.3746959 0.4147609 0.4944619 0.5293362 0.7096775 0.7381109 0.8066408 0.8478490 0.8697042 0.9448108 0.9671155 1.0009482 1.0219054 1.0732423 1.1300304 1.1969604 1.2563068 1.3195437 1.3841827 1.4390429 1.4477978 1.5190629 1.5500371 1.5838326 1.5976277 1.6166727 1.7014202 1.7342456 1.7611946 1.8203854 1.8726617 1.9776703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1123.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 369.968 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.12000 0.46667 32 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520257 -3.5520017 -3.5446059 -3.5445800 -3.5426113 -3.5409353 -2.9731593 -2.9728271 -2.1773520 -2.1772189 -2.1767430 -2.1767354 -2.1758784 -2.1758711 -2.1758263 -2.1758066 -2.1747700 -2.1747243 -0.4772395 -0.4155787 0.0551172 0.0736607 0.1250912 0.1349549 0.1785244 0.2205943 0.2395674 0.2861671 0.3144031 0.3267011 0.3419812 0.3510470 0.3669307 0.4160417 0.4900681 0.5248490 0.7184241 0.7374484 0.8075661 0.8449294 0.8726371 0.9558732 0.9709075 0.9968751 1.0172891 1.0599351 1.1367301 1.2081894 1.2433848 1.3054978 1.4232596 1.4481861 1.4578806 1.5190035 1.5239559 1.5435856 1.6064069 1.6469992 1.6979383 1.7242018 1.7580309 1.7913442 1.8739064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 982.028 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.480 86.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 584.138 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 3.7 K= 0.00000 0.16000 0.00000 33 MATRIX SIZE 609 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5518243 -3.5517815 -3.5448305 -3.5447885 -3.5425628 -3.5409782 -2.9731505 -2.9728284 -2.1773249 -2.1772229 -2.1767359 -2.1767260 -2.1759043 -2.1758824 -2.1758371 -2.1758008 -2.1747623 -2.1747359 -0.4837558 -0.3934382 0.0107922 0.0978612 0.1197023 0.1422688 0.1832170 0.1874913 0.2273463 0.2769770 0.2930297 0.3252620 0.3377886 0.3382684 0.4129909 0.4794102 0.4873775 0.5778023 0.6734529 0.7144472 0.8084708 0.8547465 0.8551133 0.8994883 0.9409316 1.0298077 1.0970904 1.1086425 1.1114542 1.1638128 1.1692420 1.2618845 1.3894331 1.4764134 1.4851287 1.5098969 1.5104650 1.5561347 1.6725314 1.6904950 1.6963060 1.7802123 1.8196563 1.9342156 1.9580195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 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) 58 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) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 881.395 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 184.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 1.9 K= 0.00000 0.16000 0.06667 34 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518234 -3.5517810 -3.5448302 -3.5447883 -3.5425625 -3.5409789 -2.9731503 -2.9728286 -2.1773118 -2.1772221 -2.1767346 -2.1767038 -2.1759010 -2.1758896 -2.1758160 -2.1757789 -2.1747715 -2.1747391 -0.4833438 -0.3942240 0.0122782 0.0973183 0.1196463 0.1420326 0.1831936 0.1883251 0.2277380 0.2769876 0.2934429 0.3253221 0.3377880 0.3384332 0.4134310 0.4650784 0.4982602 0.5755295 0.6689872 0.7195154 0.8103792 0.8554463 0.8580268 0.8994155 0.9411738 1.0315528 1.0967159 1.1049812 1.1130717 1.1281054 1.2069406 1.2651473 1.3938985 1.4668442 1.4779330 1.5098052 1.5250883 1.5389159 1.6571443 1.6924150 1.7399061 1.7770345 1.8178020 1.9152322 1.9483477 1.9856236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1159.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 386.577 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.16000 0.13333 35 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518235 -3.5517803 -3.5448302 -3.5447884 -3.5425627 -3.5409799 -2.9731498 -2.9728292 -2.1773058 -2.1772157 -2.1767342 -2.1767140 -2.1759016 -2.1758623 -2.1758302 -2.1757945 -2.1747827 -2.1747441 -0.4821445 -0.3964717 0.0165745 0.0956449 0.1195734 0.1413834 0.1831237 0.1906464 0.2288221 0.2770352 0.2947003 0.3254826 0.3377843 0.3388860 0.4147166 0.4460301 0.5062156 0.5692032 0.6633215 0.7283982 0.8145045 0.8569976 0.8673790 0.8991357 0.9427496 1.0364114 1.0794252 1.0951635 1.1058855 1.1225890 1.2460700 1.2731408 1.4036637 1.4536321 1.4609383 1.5093644 1.5094542 1.5526376 1.6329797 1.7282872 1.7667673 1.7929498 1.8093761 1.8804649 1.9175630 1.9423893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 934.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 244.925 Mflops Seclr4(Backtransform (CPU)) : 0.030 191.361 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.16000 0.20000 36 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518232 -3.5517801 -3.5448299 -3.5447877 -3.5425602 -3.5409804 -2.9731489 -2.9728300 -2.1773038 -2.1772159 -2.1767316 -2.1766980 -2.1758920 -2.1758609 -2.1758043 -2.1757711 -2.1747584 -2.1747254 -0.4802731 -0.3998650 0.0232244 0.0927900 0.1197368 0.1404486 0.1830370 0.1939828 0.2303812 0.2771659 0.2968882 0.3256908 0.3377738 0.3395735 0.4168029 0.4267199 0.5062018 0.5600767 0.6646904 0.7356111 0.8173368 0.8601307 0.8815856 0.8983477 0.9476919 1.0423306 1.0470809 1.0829767 1.0993191 1.1388621 1.2783303 1.2847255 1.3993230 1.4429440 1.4565167 1.4920196 1.5088947 1.5835577 1.6188293 1.7420543 1.7495129 1.7886063 1.8486202 1.8620910 1.8730231 1.9112431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1074.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 262.901 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.526 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.16000 0.26667 37 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518233 -3.5517801 -3.5448301 -3.5447880 -3.5425604 -3.5409803 -2.9731480 -2.9728309 -2.1773032 -2.1772164 -2.1767387 -2.1767121 -2.1758933 -2.1758624 -2.1758100 -2.1757762 -2.1747583 -2.1747232 -0.4779420 -0.4039116 0.0315335 0.0887905 0.1202554 0.1394063 0.1829404 0.1977050 0.2321072 0.2773854 0.3001043 0.3257740 0.3377599 0.3403667 0.4082831 0.4195195 0.4994695 0.5497390 0.6743745 0.7403917 0.8173387 0.8620752 0.8973231 0.8991936 0.9562715 1.0195314 1.0411096 1.0780381 1.0943880 1.1564535 1.2768608 1.3192787 1.3710558 1.4393765 1.4778751 1.4961019 1.5084094 1.6114339 1.6119168 1.7111999 1.7224473 1.7624506 1.8211289 1.8664395 1.9012927 1.9071088 1.9902303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 943.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 307.917 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.16000 0.33333 38 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518233 -3.5517802 -3.5448303 -3.5447880 -3.5425612 -3.5409805 -2.9731470 -2.9728318 -2.1773021 -2.1772124 -2.1767383 -2.1767155 -2.1758970 -2.1758395 -2.1758185 -2.1757846 -2.1747520 -2.1747270 -0.4754834 -0.4079797 0.0406624 0.0837822 0.1210320 0.1384379 0.1828615 0.2011688 0.2337057 0.2776776 0.3044624 0.3254247 0.3377438 0.3411380 0.3918316 0.4225358 0.4900001 0.5398330 0.6892498 0.7431791 0.8159030 0.8585235 0.8979896 0.9188922 0.9603348 1.0074520 1.0266977 1.0866701 1.0897492 1.1716660 1.2615213 1.3384197 1.3570110 1.4504864 1.5034872 1.5123332 1.5157873 1.6091176 1.6162028 1.6747294 1.6898667 1.7401318 1.7708004 1.8604346 1.8976372 1.9613510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1454.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 461.730 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.16000 0.40000 39 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518242 -3.5517802 -3.5448302 -3.5447880 -3.5425613 -3.5409805 -2.9731463 -2.9728325 -2.1773069 -2.1772136 -2.1767423 -2.1767177 -2.1758795 -2.1758394 -2.1758241 -2.1757919 -2.1747563 -2.1747283 -0.4733616 -0.4113387 0.0496436 0.0780397 0.1218149 0.1377018 0.1828074 0.2038141 0.2349213 0.2779745 0.3098618 0.3240815 0.3377288 0.3417479 0.3788782 0.4252619 0.4816263 0.5319548 0.7047838 0.7442914 0.8148347 0.8498197 0.9008932 0.9395802 0.9525394 1.0070962 1.0155606 1.0849378 1.0994086 1.1835976 1.2402520 1.3106162 1.3993486 1.4719976 1.5058553 1.5388657 1.5416460 1.5785296 1.6132469 1.6303267 1.6843766 1.7232631 1.7372131 1.8363060 1.9011019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1028.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.790 103.226 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 3.1 K= 0.00000 0.16000 0.46667 40 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518242 -3.5517801 -3.5448304 -3.5447870 -3.5425610 -3.5409808 -2.9731459 -2.9728328 -2.1773042 -2.1772038 -2.1767342 -2.1767183 -2.1758510 -2.1758306 -2.1758299 -2.1757984 -2.1747529 -2.1747199 -0.4721069 -0.4132629 0.0567938 0.0726771 0.1223073 0.1373057 0.1827801 0.2052375 0.2355788 0.2781658 0.3155922 0.3210892 0.3377203 0.3420880 0.3714919 0.4269305 0.4768466 0.5275442 0.7155091 0.7441243 0.8149052 0.8418622 0.9037860 0.9449186 0.9594215 0.9874505 1.0264707 1.0807377 1.1084647 1.1928531 1.2228137 1.2940560 1.4430453 1.4851250 1.5057487 1.5402422 1.5568982 1.5629180 1.5972264 1.6268948 1.6699777 1.6846425 1.7581664 1.8094817 1.9058492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1006.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 440.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.20000 0.00000 41 MATRIX SIZE 605 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5515688 -3.5515050 -3.5451124 -3.5450496 -3.5424998 -3.5410365 -2.9731337 -2.9728363 -2.1773069 -2.1772086 -2.1767398 -2.1767333 -2.1759158 -2.1758698 -2.1758520 -2.1757767 -2.1747582 -2.1747064 -0.4770491 -0.3921279 0.0188939 0.0992748 0.1107633 0.1447793 0.1685980 0.1887580 0.2236245 0.2785676 0.2901376 0.3188410 0.3303567 0.3324267 0.4217346 0.4645439 0.4725921 0.5770198 0.6864015 0.7094074 0.8077382 0.8707142 0.9017721 0.9159430 0.9535418 0.9966699 1.0736030 1.0908200 1.1149900 1.1421698 1.1528608 1.3009814 1.3584713 1.4714207 1.4917819 1.5180025 1.5539317 1.5584581 1.6922320 1.7018766 1.7313714 1.8228166 1.8344433 1.9793992 1.9949343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1335.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 488.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 586.057 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.20000 0.06667 42 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515689 -3.5515057 -3.5451124 -3.5450497 -3.5425000 -3.5410378 -2.9731335 -2.9728365 -2.1773066 -2.1772098 -2.1767559 -2.1767348 -2.1759157 -2.1758916 -2.1758513 -2.1757956 -2.1747680 -2.1747250 -0.4766504 -0.3928530 0.0201121 0.0983364 0.1111620 0.1445618 0.1695472 0.1887187 0.2239578 0.2779757 0.2910198 0.3188466 0.3304576 0.3324214 0.4222725 0.4514830 0.4837528 0.5750229 0.6761700 0.7187253 0.8095224 0.8728762 0.9001175 0.9189019 0.9522316 0.9994253 1.0700459 1.0946262 1.1055394 1.1161135 1.1897201 1.3022604 1.3637648 1.4614552 1.5030759 1.5039981 1.5469338 1.5570442 1.6894773 1.7109880 1.7572641 1.8164610 1.8328257 1.9572081 1.9597166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1096.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 442.942 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.20000 0.13333 43 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515685 -3.5515042 -3.5451120 -3.5450491 -3.5424983 -3.5410375 -2.9731330 -2.9728370 -2.1772916 -2.1772044 -2.1767477 -2.1767258 -2.1758956 -2.1758635 -2.1758345 -2.1757860 -2.1747530 -2.1747267 -0.4754891 -0.3949289 0.0236317 0.0956828 0.1123277 0.1439785 0.1721810 0.1886300 0.2248976 0.2765757 0.2933318 0.3188844 0.3307567 0.3324075 0.4238677 0.4349686 0.4936657 0.5694355 0.6631338 0.7307776 0.8131641 0.8790500 0.8986756 0.9245246 0.9487846 1.0074317 1.0603483 1.0721368 1.1015564 1.1156605 1.2322114 1.3037922 1.3782636 1.4518312 1.4704595 1.5041280 1.5460045 1.5605487 1.6775969 1.7490359 1.8006257 1.8033910 1.8224427 1.9058811 1.9159142 1.9687682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1096.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 471.519 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.20000 0.20000 44 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515684 -3.5515044 -3.5451121 -3.5450492 -3.5424976 -3.5410389 -2.9731322 -2.9728377 -2.1772906 -2.1772042 -2.1767473 -2.1767280 -2.1759031 -2.1758639 -2.1758343 -2.1757848 -2.1747572 -2.1747283 -0.4736776 -0.3980724 0.0290678 0.0916699 0.1141326 0.1431315 0.1759401 0.1885055 0.2262314 0.2749167 0.2965483 0.3188864 0.3311899 0.3323846 0.4192127 0.4264159 0.4963459 0.5612309 0.6579637 0.7392277 0.8147068 0.8884738 0.8992700 0.9280688 0.9467442 1.0190627 1.0455168 1.0475854 1.0997562 1.1286619 1.2720725 1.3014159 1.3941874 1.4376232 1.4516576 1.4887578 1.5625412 1.5700756 1.6699290 1.7692710 1.7811464 1.7991568 1.8353170 1.8725737 1.8871239 1.9384938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 976.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 213.853 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.052 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.00000 0.20000 0.26667 45 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515688 -3.5515041 -3.5451116 -3.5450492 -3.5424977 -3.5410385 -2.9731313 -2.9728386 -2.1772697 -2.1772105 -2.1767508 -2.1767204 -2.1758993 -2.1758607 -2.1758175 -2.1757764 -2.1747613 -2.1747115 -0.4714198 -0.4018347 0.0358668 0.0866696 0.1163631 0.1421936 0.1801361 0.1883807 0.2277120 0.2733195 0.3003972 0.3188080 0.3316966 0.3323646 0.4051342 0.4297127 0.4912316 0.5517574 0.6633623 0.7444345 0.8116426 0.8958702 0.9002825 0.9279880 0.9514098 1.0211892 1.0301564 1.0459279 1.0953244 1.1461171 1.2763777 1.3227278 1.3755385 1.4445268 1.4629985 1.4862447 1.5636727 1.5945728 1.6644515 1.7364469 1.7588658 1.7682242 1.7883285 1.8993566 1.9171669 1.9230707 1.9898518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1018.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 235.644 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.20000 0.33333 46 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515691 -3.5515039 -3.5451117 -3.5450490 -3.5424972 -3.5410388 -2.9731304 -2.9728394 -2.1772738 -2.1772052 -2.1767418 -2.1767197 -2.1758890 -2.1758321 -2.1758217 -2.1757821 -2.1747481 -2.1747031 -0.4690374 -0.4056331 0.0433994 0.0809826 0.1186728 0.1413173 0.1840649 0.1882752 0.2290787 0.2719756 0.3046307 0.3185038 0.3321874 0.3323424 0.3934449 0.4333466 0.4816634 0.5424907 0.6771561 0.7472175 0.8042578 0.8837867 0.9137135 0.9317674 0.9562690 1.0059298 1.0278706 1.0630799 1.0928244 1.1615626 1.2519106 1.3393544 1.3644514 1.4760944 1.4817308 1.5017533 1.5642038 1.6026775 1.6603668 1.6984566 1.7182900 1.7366742 1.7416488 1.8908193 1.9232818 1.9815444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 308.132 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.20000 0.40000 47 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515689 -3.5515040 -3.5451118 -3.5450491 -3.5424984 -3.5410387 -2.9731298 -2.9728400 -2.1772768 -2.1771992 -2.1767429 -2.1767208 -2.1758783 -2.1758352 -2.1758311 -2.1757904 -2.1747469 -2.1747201 -0.4669796 -0.4087815 0.0510188 0.0748638 0.1206167 0.1406483 0.1870964 0.1882014 0.2301118 0.2710111 0.3088265 0.3177859 0.3323344 0.3325695 0.3848757 0.4366179 0.4722824 0.5349806 0.6947719 0.7476877 0.7941749 0.8706634 0.9279099 0.9380035 0.9559479 0.9887237 1.0345778 1.0817486 1.0941102 1.1726076 1.2244958 1.3079457 1.4097096 1.5006530 1.5115733 1.5306488 1.5637865 1.5783908 1.6574940 1.6699322 1.6727242 1.6898982 1.7404935 1.8647837 1.9325410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7021.496 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1316.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.690 104.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 557.589 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 2.9 K= 0.00000 0.20000 0.46667 48 MATRIX SIZE 595 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515689 -3.5515036 -3.5451119 -3.5450484 -3.5424991 -3.5410387 -2.9731294 -2.9728404 -2.1772695 -2.1771533 -2.1767415 -2.1767089 -2.1758606 -2.1758444 -2.1758124 -2.1758013 -2.1747469 -2.1747112 -0.4657618 -0.4105904 0.0576404 0.0690820 0.1217379 0.1402886 0.1881663 0.1887458 0.2306687 0.2705113 0.3121507 0.3165907 0.3323457 0.3327785 0.3802582 0.4386212 0.4666627 0.5307182 0.7094734 0.7457573 0.7857817 0.8630140 0.9403049 0.9442013 0.9520622 0.9745886 1.0407815 1.0942706 1.0980156 1.1791702 1.2043306 1.2890114 1.4562653 1.5032590 1.5366188 1.5433037 1.5600561 1.5779909 1.6237855 1.6539900 1.6552846 1.6582936 1.7542761 1.8434321 1.9366421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1328.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 485.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.069 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.24000 0.00000 49 MATRIX SIZE 609 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5512639 -3.5511776 -3.5454457 -3.5453611 -3.5424253 -3.5411068 -2.9731141 -2.9728462 -2.1772559 -2.1772093 -2.1767721 -2.1767550 -2.1759395 -2.1758827 -2.1758663 -2.1757827 -2.1747575 -2.1746993 -0.4691837 -0.3910482 0.0281757 0.0976845 0.1012294 0.1478630 0.1526213 0.1953200 0.2191634 0.2802400 0.2862795 0.3139185 0.3216913 0.3260467 0.4318243 0.4446252 0.4619404 0.5753248 0.6987075 0.7080485 0.8088298 0.8895806 0.9227230 0.9514633 0.9640657 0.9666512 1.0404625 1.0829747 1.1205913 1.1344281 1.1400088 1.3210049 1.3309126 1.4654066 1.4805017 1.5487356 1.5752731 1.5985599 1.7114230 1.7246923 1.7701800 1.8452367 1.8635446 1.9872414 1.9982785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 996.613 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 252.585 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.953 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.24000 0.06667 50 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512640 -3.5511782 -3.5454457 -3.5453612 -3.5424253 -3.5411079 -2.9731139 -2.9728464 -2.1772564 -2.1772086 -2.1767726 -2.1767552 -2.1759327 -2.1758959 -2.1758660 -2.1758004 -2.1747657 -2.1747156 -0.4688033 -0.3916981 0.0289679 0.0954844 0.1031372 0.1476713 0.1536259 0.1952741 0.2194451 0.2785256 0.2881087 0.3139009 0.3217540 0.3260375 0.4324429 0.4356643 0.4705021 0.5736541 0.6819742 0.7221686 0.8105324 0.8894525 0.9218246 0.9537187 0.9612968 0.9714738 1.0369773 1.0840801 1.0981379 1.1318825 1.1715144 1.3265391 1.3287197 1.4636737 1.4871554 1.5267702 1.5647085 1.6075326 1.7260513 1.7296686 1.7819623 1.8358104 1.8612701 1.9445710 1.9739276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1242.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 445.072 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.154 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.24000 0.13333 51 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512654 -3.5511765 -3.5454454 -3.5453607 -3.5424242 -3.5411078 -2.9731134 -2.9728468 -2.1772536 -2.1772143 -2.1767696 -2.1767394 -2.1759110 -2.1758608 -2.1758574 -2.1758020 -2.1747543 -2.1746988 -0.4676953 -0.3935627 0.0312640 0.0914554 0.1064188 0.1471584 0.1563832 0.1951658 0.2202308 0.2755006 0.2914819 0.3138627 0.3219348 0.3260107 0.4224277 0.4342659 0.4817215 0.5689267 0.6632863 0.7350274 0.8135059 0.8897707 0.9225901 0.9462760 0.9644151 0.9848968 1.0273816 1.0676505 1.1014084 1.1259523 1.2135325 1.3214046 1.3422219 1.4675657 1.4847804 1.4921599 1.5532237 1.6169095 1.7257715 1.7681991 1.8115506 1.8127544 1.8488693 1.8916274 1.9431987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1165.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 434.206 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.24000 0.20000 52 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512649 -3.5511769 -3.5454452 -3.5453606 -3.5424231 -3.5411090 -2.9731128 -2.9728474 -2.1772514 -2.1772072 -2.1767659 -2.1767352 -2.1759151 -2.1758622 -2.1758513 -2.1757862 -2.1747641 -2.1747122 -0.4659666 -0.3963953 0.0348407 0.0865263 0.1103655 0.1464083 0.1602738 0.1950153 0.2213416 0.2724057 0.2951023 0.3137761 0.3222033 0.3259733 0.4105804 0.4371717 0.4877764 0.5618489 0.6516475 0.7430638 0.8130389 0.8917418 0.9251663 0.9312568 0.9732953 1.0041989 1.0141592 1.0545875 1.1122987 1.1224430 1.2537532 1.3103981 1.3654320 1.4391428 1.4805175 1.4854168 1.5616584 1.6213178 1.7222645 1.7806846 1.7942956 1.8079063 1.8302222 1.8899832 1.9163580 1.9752425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1159.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 367.248 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.413 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.24000 0.26667 53 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512645 -3.5511768 -3.5454461 -3.5453606 -3.5424232 -3.5411090 -2.9731120 -2.9728482 -2.1772631 -2.1772118 -2.1767592 -2.1767312 -2.1759025 -2.1758562 -2.1758540 -2.1757912 -2.1747635 -2.1747200 -0.4638122 -0.3998017 0.0394044 0.0809728 0.1147019 0.1455728 0.1645849 0.1948644 0.2225644 0.2695347 0.2985799 0.3136447 0.3225137 0.3259293 0.4013807 0.4409125 0.4858190 0.5534746 0.6512444 0.7474994 0.8061935 0.8960332 0.9043323 0.9409113 0.9830552 0.9969380 1.0295692 1.0515326 1.1060697 1.1374617 1.2652751 1.3214218 1.3799266 1.4090972 1.4778537 1.5045818 1.5776371 1.6216374 1.7161503 1.7478446 1.7621892 1.7637940 1.8165804 1.9252325 1.9417081 1.9508040 1.9905452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 920.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 303.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.24000 0.33333 54 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512638 -3.5511764 -3.5454455 -3.5453603 -3.5424226 -3.5411083 -2.9731112 -2.9728489 -2.1772573 -2.1771916 -2.1767481 -2.1767231 -2.1758942 -2.1758384 -2.1758154 -2.1757722 -2.1747453 -2.1746977 -0.4615374 -0.4032573 0.0446621 0.0750390 0.1188997 0.1447999 0.1686250 0.1947432 0.2236906 0.2671008 0.3015711 0.3134843 0.3228161 0.3259251 0.3954181 0.4450198 0.4772807 0.5450871 0.6619722 0.7489018 0.7934040 0.8845969 0.9026486 0.9518842 0.9805370 0.9925411 1.0554762 1.0563946 1.0995766 1.1531058 1.2416836 1.3449661 1.3631162 1.4367367 1.4825099 1.5321572 1.5837435 1.6158318 1.7031908 1.7102944 1.7271288 1.7286318 1.7836902 1.9236565 1.9517069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1114.257 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 403.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.733 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.24000 0.40000 55 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512645 -3.5511760 -3.5454455 -3.5453603 -3.5424237 -3.5411088 -2.9731106 -2.9728495 -2.1772539 -2.1771587 -2.1767455 -2.1767125 -2.1758886 -2.1758505 -2.1758169 -2.1757872 -2.1747402 -2.1747098 -0.4595712 -0.4061364 0.0503573 0.0689237 0.1222594 0.1442031 0.1717618 0.1946590 0.2245356 0.2653065 0.3037078 0.3133377 0.3230469 0.3259388 0.3926108 0.4487173 0.4669989 0.5381297 0.6800515 0.7454380 0.7787734 0.8709713 0.9108775 0.9596047 0.9653058 0.9999272 1.0634905 1.0795637 1.1003667 1.1643701 1.2125043 1.3105807 1.4106009 1.4739091 1.4959643 1.5477247 1.5798890 1.5979469 1.6702670 1.6818754 1.7063280 1.7168048 1.7605278 1.8980860 1.9601622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 593 128 allocate hpanel 0.6 MB dimensions 593 128 allocate spanelus 0.6 MB dimensions 593 128 allocate slen 0.6 MB dimensions 593 128 allocate x2 0.6 MB dimensions 593 128 allocate legendre 7.5 MB dimensions 593 13 128 allocate al,bl (row) 0.2 MB dimensions 593 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 593 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3475.464 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1158.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 414.981 Mflops Seclr4(Backtransform (CPU)) : 0.010 553.847 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.24000 0.46667 56 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512640 -3.5511759 -3.5454457 -3.5453597 -3.5424246 -3.5411080 -2.9731102 -2.9728498 -2.1772472 -2.1771444 -2.1767480 -2.1767065 -2.1758679 -2.1758578 -2.1758084 -2.1757944 -2.1747380 -2.1747070 -0.4584066 -0.4077967 0.0562041 0.0628786 0.1241407 0.1438837 0.1734804 0.1946137 0.2249898 0.2643504 0.3047855 0.3132628 0.3231711 0.3259666 0.3919112 0.4509913 0.4601351 0.5341096 0.6993680 0.7341810 0.7705993 0.8643377 0.9182097 0.9543603 0.9633745 1.0038601 1.0659602 1.0953619 1.1093487 1.1701534 1.1897302 1.2894461 1.4588044 1.5016198 1.5093225 1.5242507 1.5696426 1.5967012 1.6507522 1.6714350 1.6778934 1.7133313 1.7613463 1.8790388 1.9631675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.480 92.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 463.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 589.907 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.2 K= 0.00000 0.28000 0.00000 57 MATRIX SIZE 612 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5509161 -3.5508045 -3.5458254 -3.5457181 -3.5423403 -3.5411878 -2.9730923 -2.9728581 -2.1772355 -2.1772108 -2.1767977 -2.1767603 -2.1759590 -2.1758852 -2.1758790 -2.1757868 -2.1747577 -2.1746993 -0.4603750 -0.3904978 0.0378317 0.0904479 0.0923096 0.1432322 0.1515184 0.2028229 0.2140617 0.2818460 0.2823382 0.3094060 0.3124167 0.3188396 0.4279531 0.4432018 0.4488330 0.5723007 0.7104700 0.7106755 0.8117924 0.9109503 0.9249075 0.9408271 0.9644479 0.9925781 1.0099844 1.0841948 1.1020223 1.1313791 1.1705382 1.2815369 1.3432194 1.4409032 1.5117599 1.5781696 1.5963530 1.6351413 1.7276122 1.7628540 1.8051189 1.8485953 1.8870183 1.9457391 1.9705694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1763.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 485.124 Mflops Seclr4(Backtransform (CPU)) : 0.010 599.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.28000 0.06667 58 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509150 -3.5508040 -3.5458257 -3.5457178 -3.5423395 -3.5411881 -2.9730922 -2.9728582 -2.1772537 -2.1771933 -2.1767909 -2.1767739 -2.1759267 -2.1758782 -2.1758611 -2.1758094 -2.1747429 -2.1747121 -0.4600192 -0.3910591 0.0379117 0.0874331 0.0956576 0.1441734 0.1513576 0.2027660 0.2142998 0.2780416 0.2860322 0.3093824 0.3124536 0.3188169 0.4212530 0.4438787 0.4564668 0.5709895 0.6886513 0.7281789 0.8133713 0.9042525 0.9257152 0.9518647 0.9549100 0.9991352 1.0065898 1.0814437 1.0926302 1.1550928 1.1682667 1.2871869 1.3380588 1.4477091 1.5128189 1.5500330 1.5854943 1.6531002 1.7454241 1.7687863 1.8044195 1.8366965 1.8840064 1.9305467 1.9469221 1.9917868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1418.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 480.383 Mflops Seclr4(Backtransform (CPU)) : 0.010 595.360 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.28000 0.13333 59 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509145 -3.5508039 -3.5458258 -3.5457179 -3.5423394 -3.5411881 -2.9730918 -2.9728586 -2.1772533 -2.1771946 -2.1767781 -2.1767731 -2.1759213 -2.1758726 -2.1758572 -2.1758114 -2.1747437 -2.1747104 -0.4589836 -0.3926735 0.0382606 0.0831541 0.1009042 0.1467194 0.1509094 0.2026215 0.2149430 0.2740130 0.2896526 0.3093113 0.3125598 0.3187767 0.4111931 0.4458585 0.4687317 0.5672179 0.6664488 0.7397556 0.8154362 0.8948426 0.9276310 0.9367820 0.9739386 0.9974127 1.0107630 1.0688780 1.0998487 1.1613917 1.1937631 1.3032572 1.3257173 1.4635717 1.5018951 1.5136622 1.5701759 1.6712072 1.7727772 1.7820086 1.8065800 1.8083633 1.8737484 1.8997283 1.9468866 1.9722537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1261.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 480.383 Mflops Seclr4(Backtransform (CPU)) : 0.010 604.662 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.28000 0.20000 60 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509143 -3.5508031 -3.5458257 -3.5457179 -3.5423386 -3.5411893 -2.9730912 -2.9728592 -2.1772454 -2.1771942 -2.1767732 -2.1767670 -2.1759276 -2.1758900 -2.1758660 -2.1758031 -2.1747579 -2.1747326 -0.4573679 -0.3951358 0.0391213 0.0781149 0.1073739 0.1502571 0.1502603 0.2024444 0.2158403 0.2701276 0.2927330 0.3091920 0.3127146 0.3187277 0.4032972 0.4490027 0.4782274 0.5614494 0.6490584 0.7461849 0.8126138 0.8886047 0.9083265 0.9418626 0.9830603 1.0018588 1.0226168 1.0633304 1.1140232 1.1516131 1.2316859 1.3129573 1.3277077 1.4513629 1.4754835 1.5181928 1.5680058 1.6753605 1.7555849 1.7703425 1.8047180 1.8098866 1.8628861 1.9146846 1.9374469 1.9654172 1.9979912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 417.391 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.28000 0.26667 61 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509141 -3.5508026 -3.5458251 -3.5457174 -3.5423382 -3.5411893 -2.9730904 -2.9728598 -2.1772394 -2.1771502 -2.1767635 -2.1767243 -2.1758953 -2.1758719 -2.1758355 -2.1757888 -2.1747481 -2.1747137 -0.4553542 -0.3981127 0.0407156 0.0725517 0.1143983 0.1495355 0.1541102 0.2022888 0.2168146 0.2665539 0.2949862 0.3090770 0.3128954 0.3186988 0.3989628 0.4530330 0.4808675 0.5544302 0.6416775 0.7487049 0.8020266 0.8862188 0.8862880 0.9557471 0.9681308 1.0311433 1.0339954 1.0658185 1.1301517 1.1404285 1.2489367 1.3187908 1.3577458 1.4031069 1.4750661 1.5401658 1.5720753 1.6603969 1.7353815 1.7371166 1.7859442 1.7960479 1.8605140 1.9400740 1.9542274 1.9634672 1.9851039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1764.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 682.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.460 193.341 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.2, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.28000 0.33333 62 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509140 -3.5508025 -3.5458251 -3.5457173 -3.5423376 -3.5411886 -2.9730897 -2.9728604 -2.1772405 -2.1771480 -2.1767626 -2.1767247 -2.1758900 -2.1758635 -2.1758022 -2.1757770 -2.1747360 -2.1746861 -0.4532281 -0.4011515 0.0431620 0.0667892 0.1210010 0.1488619 0.1576624 0.2021600 0.2176936 0.2635014 0.2962433 0.3090224 0.3130679 0.3187052 0.3986090 0.4574471 0.4753730 0.5471850 0.6468892 0.7463439 0.7861277 0.8699047 0.8875983 0.9528239 0.9692413 1.0448932 1.0614756 1.0758170 1.1273284 1.1467108 1.2332543 1.3543199 1.3552918 1.3969154 1.4771894 1.5650987 1.5716242 1.6250905 1.7106840 1.7281813 1.7491876 1.7876155 1.8346095 1.9349264 1.9544603 1.9878376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1018.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 297.010 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.28000 0.40000 63 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509132 -3.5508024 -3.5458256 -3.5457177 -3.5423396 -3.5411882 -2.9730892 -2.9728609 -2.1772389 -2.1771478 -2.1767601 -2.1767177 -2.1758909 -2.1758645 -2.1758125 -2.1757945 -2.1747436 -2.1747076 -0.4513896 -0.4036981 0.0464550 0.0611402 0.1261439 0.1483449 0.1603921 0.2020712 0.2183458 0.2612304 0.2966554 0.3090450 0.3131961 0.3187382 0.4015421 0.4614345 0.4652907 0.5410103 0.6626394 0.7339481 0.7739487 0.8600332 0.8915959 0.9391579 0.9786811 1.0544905 1.0892100 1.0919160 1.1168268 1.1585980 1.2071679 1.3176690 1.4014075 1.4341971 1.4860614 1.5443366 1.5820714 1.5952914 1.6883714 1.7279654 1.7303884 1.7808978 1.8040507 1.9187080 1.9548198 1.9765777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 737.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 290.949 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.28000 0.46667 64 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509139 -3.5508025 -3.5458256 -3.5457168 -3.5423400 -3.5411887 -2.9730889 -2.9728612 -2.1772350 -2.1771367 -2.1767607 -2.1767188 -2.1759117 -2.1758756 -2.1758047 -2.1757969 -2.1747418 -2.1747185 -0.4502997 -0.4051730 0.0503632 0.0560127 0.1289664 0.1480644 0.1618790 0.2020291 0.2186983 0.2600167 0.2966747 0.3090859 0.3132689 0.3187729 0.4051233 0.4570770 0.4638887 0.5373630 0.6843914 0.7119361 0.7698556 0.8554753 0.8959112 0.9299291 0.9832128 1.0607756 1.1052215 1.1075429 1.1122965 1.1679319 1.1827728 1.2944907 1.4479234 1.4695616 1.4851679 1.5205776 1.5433312 1.6004910 1.6903406 1.7137256 1.7289810 1.7770476 1.7891733 1.9053150 1.9490678 1.9737428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 977.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 332.971 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.2, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.32000 0.00000 65 MATRIX SIZE 608 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5505237 -3.5503908 -3.5462455 -3.5461141 -3.5422444 -3.5412773 -2.9730689 -2.9728720 -2.1772559 -2.1772048 -2.1767800 -2.1767705 -2.1759419 -2.1758876 -2.1758593 -2.1757716 -2.1747477 -2.1747114 -0.4508882 -0.3907992 0.0459103 0.0784252 0.0863622 0.1401202 0.1557292 0.2084430 0.2111548 0.2789082 0.2832376 0.3026695 0.3047341 0.3110607 0.4146807 0.4350325 0.4557887 0.5675221 0.7165270 0.7214614 0.8167331 0.9200242 0.9249905 0.9338107 0.9554995 0.9833944 1.0028828 1.0889055 1.1121921 1.1313271 1.2172693 1.2417229 1.3420767 1.4215000 1.5603928 1.6073431 1.6184580 1.6624192 1.7375998 1.8150940 1.8241614 1.8355710 1.8426416 1.9338494 1.9380429 1.9773010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1910.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 955.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 311.865 Mflops Seclr4(Backtransform (CPU)) : 0.020 299.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.32000 0.06667 66 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505241 -3.5503904 -3.5462459 -3.5461153 -3.5422456 -3.5412763 -2.9730688 -2.9728721 -2.1772579 -2.1771997 -2.1768006 -2.1767887 -2.1759380 -2.1758930 -2.1758466 -2.1758046 -2.1747457 -2.1747062 -0.4505656 -0.3912602 0.0448622 0.0765744 0.0895794 0.1409811 0.1555942 0.2085301 0.2111806 0.2764714 0.2852539 0.3026753 0.3046991 0.3110416 0.4096802 0.4420831 0.4564831 0.5665829 0.6973315 0.7347945 0.8178520 0.9061507 0.9270032 0.9413321 0.9509134 0.9807638 1.0154558 1.0809214 1.1149009 1.1464438 1.2153288 1.2474773 1.3364723 1.4288110 1.5600614 1.5735412 1.6081238 1.6902341 1.7540908 1.8070834 1.8212743 1.8282528 1.8363642 1.9294339 1.9342693 1.9795087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 916.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 259.007 Mflops Seclr4(Backtransform (CPU)) : 0.020 299.635 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.32000 0.13333 67 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505245 -3.5503901 -3.5462459 -3.5461154 -3.5422455 -3.5412779 -2.9730685 -2.9728725 -2.1772562 -2.1771686 -2.1768032 -2.1767674 -2.1759386 -2.1758943 -2.1758511 -2.1758124 -2.1747455 -2.1747088 -0.4496264 -0.3925899 0.0425198 0.0727527 0.0968024 0.1432953 0.1552119 0.2087886 0.2112710 0.2725365 0.2878964 0.3027261 0.3045895 0.3109967 0.4027473 0.4547958 0.4585339 0.5638275 0.6734400 0.7438237 0.8182661 0.8912047 0.9116883 0.9381991 0.9649966 0.9842374 1.0370544 1.0721420 1.1195163 1.1777137 1.2099174 1.2638255 1.3245627 1.4449712 1.5210562 1.5543548 1.5966017 1.7161062 1.7772590 1.7831259 1.7988503 1.8353559 1.8398073 1.9290966 1.9316243 1.9672982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 977.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 308.943 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.32000 0.20000 68 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505235 -3.5503891 -3.5462457 -3.5461153 -3.5422447 -3.5412784 -2.9730679 -2.9728729 -2.1772484 -2.1771476 -2.1767971 -2.1767501 -2.1759302 -2.1758908 -2.1758456 -2.1758115 -2.1747586 -2.1747178 -0.4481615 -0.3946274 0.0402249 0.0679141 0.1058996 0.1464352 0.1546667 0.2091528 0.2114145 0.2684779 0.2897117 0.3028052 0.3044312 0.3109576 0.3987842 0.4617856 0.4668795 0.5595074 0.6516854 0.7477138 0.8126115 0.8804295 0.8854137 0.9522983 0.9547265 1.0115505 1.0572979 1.0704495 1.1265593 1.1993739 1.2133735 1.2886990 1.3142924 1.4600190 1.4676298 1.5454627 1.5975324 1.6956698 1.7596584 1.7712549 1.8058054 1.8518614 1.8528432 1.9181752 1.9466549 1.9543856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) 58 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 967.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 255.799 Mflops Seclr4(Backtransform (CPU)) : 0.020 298.379 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.00000 0.32000 0.26667 69 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505232 -3.5503894 -3.5462456 -3.5461153 -3.5422448 -3.5412788 -2.9730673 -2.9728735 -2.1772489 -2.1771468 -2.1767928 -2.1767523 -2.1759182 -2.1759040 -2.1758434 -2.1757940 -2.1747471 -2.1747221 -0.4463367 -0.3971061 0.0388151 0.0625299 0.1154871 0.1496968 0.1540512 0.2095474 0.2115848 0.2646411 0.2904022 0.3028955 0.3042741 0.3109513 0.3989594 0.4659334 0.4743133 0.5540710 0.6373638 0.7467174 0.7988606 0.8656821 0.8740695 0.9403875 0.9691251 1.0434299 1.0687147 1.0812618 1.1360757 1.1897149 1.2334181 1.3180821 1.3199136 1.4162722 1.4669229 1.5479784 1.5989275 1.6489103 1.7353285 1.7794010 1.7966626 1.8570274 1.8675178 1.8837495 1.9722355 1.9779382 1.9892739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 972.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 380.173 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.32000 0.33333 70 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505226 -3.5503894 -3.5462447 -3.5461148 -3.5422438 -3.5412784 -2.9730668 -2.9728740 -2.1772181 -2.1771445 -2.1767710 -2.1767430 -2.1759038 -2.1758883 -2.1758027 -2.1757825 -2.1747329 -2.1746940 -0.4444109 -0.3996542 0.0386277 0.0570907 0.1243418 0.1524879 0.1534811 0.2099080 0.2117571 0.2613328 0.2901195 0.3029849 0.3041891 0.3109885 0.4033774 0.4704758 0.4737721 0.5482507 0.6351050 0.7374171 0.7834930 0.8538649 0.8718400 0.9259631 0.9840404 1.0761664 1.0789795 1.0958807 1.1467824 1.1784839 1.2289098 1.3466199 1.3547265 1.3699477 1.4702979 1.5519232 1.5963329 1.5988221 1.7279918 1.7704174 1.7870235 1.8537596 1.8623001 1.8716173 1.9346773 1.9965382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 925.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 322.388 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.32000 0.40000 71 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505225 -3.5503893 -3.5462455 -3.5461148 -3.5422439 -3.5412778 -2.9730663 -2.9728744 -2.1772223 -2.1771433 -2.1767708 -2.1767206 -2.1758952 -2.1758877 -2.1758042 -2.1757842 -2.1747369 -2.1746830 -0.4427460 -0.4018043 0.0396538 0.0520929 0.1312775 0.1530435 0.1543947 0.2101704 0.2118939 0.2588579 0.2893814 0.3030510 0.3041734 0.3110247 0.4110807 0.4659207 0.4745708 0.5431186 0.6456208 0.7167262 0.7754299 0.8473614 0.8729072 0.9133911 0.9940849 1.0927484 1.1063304 1.1077946 1.1566155 1.1682439 1.2110736 1.3285642 1.3875043 1.3945314 1.4742312 1.5369267 1.5506066 1.5988683 1.7260806 1.7548773 1.7931277 1.8479656 1.8483445 1.8701598 1.9083026 1.9653659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1432.812 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 859.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.510 189.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.8, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.32000 0.46667 72 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505222 -3.5503892 -3.5462457 -3.5461142 -3.5422461 -3.5412781 -2.9730661 -2.9728746 -2.1772156 -2.1771327 -2.1767648 -2.1767213 -2.1759279 -2.1758845 -2.1758009 -2.1757961 -2.1747380 -2.1747225 -0.4417587 -0.4030556 0.0413497 0.0483509 0.1351569 0.1528063 0.1552921 0.2103018 0.2119772 0.2575236 0.2888132 0.3030857 0.3041794 0.3110559 0.4188110 0.4569048 0.4771036 0.5400098 0.6655033 0.6906693 0.7729650 0.8443922 0.8752454 0.9052024 0.9988195 1.1040430 1.1156099 1.1266814 1.1591575 1.1672423 1.1932505 1.3034552 1.4290761 1.4295621 1.4637021 1.5109456 1.5234640 1.5968645 1.7239963 1.7568562 1.7968519 1.8360560 1.8444720 1.8704780 1.8966851 1.9380084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 872.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 338.244 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.36000 0.00000 73 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5500972 -3.5499432 -3.5466969 -3.5465461 -3.5421424 -3.5413749 -2.9730445 -2.9728881 -2.1772208 -2.1771505 -2.1767772 -2.1767505 -2.1759142 -2.1758903 -2.1758507 -2.1757692 -2.1747060 -2.1746949 -0.4410417 -0.3922643 0.0488953 0.0655208 0.0872350 0.1394291 0.1604551 0.2024248 0.2201892 0.2762991 0.2842841 0.2925248 0.2999336 0.3031308 0.4048059 0.4221281 0.4693938 0.5606515 0.7242913 0.7311893 0.8239204 0.9048519 0.9245491 0.9401980 0.9471781 0.9718321 0.9915228 1.0823041 1.1153083 1.1822350 1.2023651 1.2660840 1.3360004 1.4114760 1.6159356 1.6370838 1.6384597 1.6844803 1.7349346 1.7562707 1.8222158 1.8303733 1.8648082 1.9078142 1.9304124 1.9352892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1107.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 383.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.36000 0.06667 74 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500972 -3.5499435 -3.5466971 -3.5465466 -3.5421434 -3.5413742 -2.9730444 -2.9728881 -2.1772349 -2.1771628 -2.1767941 -2.1767584 -2.1759350 -2.1759003 -2.1758273 -2.1757877 -2.1747218 -2.1747036 -0.4407619 -0.3926165 0.0468363 0.0644651 0.0904744 0.1403101 0.1603491 0.2025318 0.2201591 0.2747898 0.2850517 0.2925246 0.2998796 0.3031151 0.4014057 0.4284957 0.4700860 0.5600740 0.7078064 0.7406240 0.8237923 0.8973115 0.9208237 0.9302806 0.9479967 0.9787712 1.0092059 1.0777574 1.1244896 1.1849515 1.2082554 1.2650140 1.3321229 1.4170612 1.5978021 1.6067776 1.6357695 1.7206123 1.7427936 1.7627905 1.7900008 1.8152140 1.8789003 1.9179296 1.9252801 1.9652412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1188.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 301.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.705 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.36000 0.13333 75 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500973 -3.5499441 -3.5466974 -3.5465473 -3.5421432 -3.5413750 -2.9730441 -2.9728884 -2.1772363 -2.1771585 -2.1768043 -2.1767537 -2.1759283 -2.1759060 -2.1758405 -2.1758200 -2.1747341 -2.1747204 -0.4399484 -0.3936354 0.0424042 0.0614080 0.0984884 0.1426831 0.1600369 0.2028343 0.2200656 0.2715084 0.2861342 0.2925334 0.2997055 0.3030928 0.3976460 0.4408883 0.4721156 0.5583423 0.6838321 0.7463206 0.8213142 0.8837479 0.8902671 0.9416248 0.9439611 1.0003142 1.0382912 1.0717798 1.1413650 1.1944544 1.2249204 1.2619942 1.3238864 1.4301930 1.5421075 1.5832251 1.6366287 1.7265584 1.7489428 1.7785531 1.7797727 1.7895015 1.8926644 1.9241625 1.9560861 1.9801967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1882.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 903.466 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 292.384 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.705 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.36000 0.20000 76 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500976 -3.5499442 -3.5466973 -3.5465473 -3.5421434 -3.5413751 -2.9730437 -2.9728888 -2.1772361 -2.1771586 -2.1768095 -2.1767556 -2.1759377 -2.1759018 -2.1758388 -2.1758168 -2.1747370 -2.1747200 -0.4386807 -0.3952045 0.0379141 0.0569246 0.1086669 0.1458617 0.1595921 0.2032832 0.2199330 0.2677046 0.2863853 0.2925555 0.2994432 0.3030930 0.3974577 0.4542705 0.4753253 0.5555345 0.6593889 0.7465926 0.8125249 0.8637111 0.8716030 0.9294872 0.9629499 1.0296058 1.0665475 1.0698585 1.1549507 1.2114701 1.2501406 1.2575750 1.3174679 1.4444111 1.4866633 1.5617706 1.6342505 1.6741092 1.7517276 1.7588969 1.8023025 1.8152463 1.9090265 1.9370671 1.9512079 1.9826841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1059.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 370.908 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.36000 0.26667 77 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500974 -3.5499432 -3.5466972 -3.5465472 -3.5421435 -3.5413754 -2.9730433 -2.9728892 -2.1772281 -2.1771533 -2.1768036 -2.1767528 -2.1759360 -2.1759069 -2.1758253 -2.1757964 -2.1747407 -2.1747101 -0.4371039 -0.3971272 0.0344713 0.0517775 0.1192688 0.1490720 0.1590947 0.2038018 0.2197698 0.2639463 0.2856149 0.2925843 0.2991858 0.3031247 0.4015571 0.4654058 0.4794032 0.5518427 0.6394090 0.7399046 0.7972499 0.8477261 0.8629198 0.9153923 0.9822312 1.0624370 1.0712896 1.0936868 1.1633419 1.2266365 1.2527139 1.2816615 1.3210014 1.4336094 1.4543066 1.5513096 1.6195749 1.6195834 1.7495696 1.7586962 1.8091354 1.8389700 1.8848702 1.9207518 1.9844879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1054.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 383.455 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.36000 0.33333 78 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500963 -3.5499434 -3.5466980 -3.5465473 -3.5421434 -3.5413758 -2.9730428 -2.9728896 -2.1772327 -2.1771427 -2.1768015 -2.1767473 -2.1759390 -2.1759080 -2.1758141 -2.1757960 -2.1747435 -2.1746941 -0.4354422 -0.3991206 0.0324629 0.0466560 0.1290598 0.1516100 0.1586236 0.2042987 0.2195981 0.2606311 0.2841809 0.2926136 0.2990122 0.3031618 0.4096882 0.4704574 0.4838418 0.5476951 0.6291357 0.7226968 0.7848105 0.8396705 0.8581440 0.9016014 0.9977212 1.0779247 1.0964845 1.1169563 1.1685229 1.2288634 1.2464741 1.3175499 1.3420824 1.3846312 1.4590440 1.5470632 1.5667948 1.6001912 1.7506318 1.7685844 1.8099152 1.8416006 1.8534210 1.9220037 1.9620039 1.9987425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1096.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.240 90.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 3.5 K= 0.00000 0.36000 0.40000 79 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500962 -3.5499433 -3.5466985 -3.5465461 -3.5421436 -3.5413755 -2.9730424 -2.9728899 -2.1772331 -2.1771297 -2.1768005 -2.1767519 -2.1759354 -2.1759094 -2.1758005 -2.1757872 -2.1747438 -2.1747040 -0.4340069 -0.4008142 0.0318828 0.0421941 0.1369511 0.1529808 0.1582680 0.2046963 0.2194568 0.2581406 0.2827150 0.2926355 0.2989277 0.3031967 0.4208396 0.4671032 0.4878447 0.5438688 0.6320571 0.6975142 0.7792421 0.8353619 0.8569000 0.8898961 1.0074350 1.0869361 1.1283907 1.1366911 1.1706272 1.2240869 1.2368567 1.3428143 1.3556159 1.3754337 1.4583756 1.5177226 1.5361923 1.5917228 1.7450888 1.7798176 1.8040958 1.8319522 1.8629441 1.9182082 1.9201383 1.9679154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1171.290 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 231.818 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.36000 0.46667 80 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500955 -3.5499434 -3.5466988 -3.5465464 -3.5421451 -3.5413754 -2.9730423 -2.9728901 -2.1772314 -2.1771304 -2.1768013 -2.1767559 -2.1759446 -2.1759001 -2.1758133 -2.1757975 -2.1747461 -2.1747253 -0.4331561 -0.4018064 0.0322436 0.0392326 0.1416842 0.1532188 0.1580717 0.2049072 0.2193737 0.2567892 0.2818119 0.2926426 0.2988935 0.3032146 0.4319882 0.4587977 0.4903171 0.5414693 0.6465492 0.6715239 0.7773954 0.8333622 0.8576705 0.8825012 1.0118067 1.0935339 1.1504975 1.1520437 1.1678998 1.2205110 1.2284182 1.3158132 1.3889804 1.4115974 1.4426986 1.4788696 1.5293713 1.5885264 1.7380190 1.7837441 1.8017294 1.8443167 1.8683073 1.8958399 1.9145839 1.9357340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1425.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 459.886 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.40000 0.00000 81 MATRIX SIZE 598 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5496416 -3.5494721 -3.5471725 -3.5470059 -3.5420355 -3.5414790 -2.9730197 -2.9729061 -2.1772028 -2.1771375 -2.1767814 -2.1767384 -2.1759022 -2.1758893 -2.1758314 -2.1757739 -2.1747062 -2.1746932 -0.4311997 -0.3951496 0.0465860 0.0544795 0.0953313 0.1380539 0.1656549 0.1961577 0.2298076 0.2748224 0.2821006 0.2848343 0.2954816 0.2956188 0.3982659 0.4112211 0.4837643 0.5515457 0.7324521 0.7389681 0.8337375 0.8956586 0.9211282 0.9252409 0.9319604 0.9751920 0.9945643 1.0814838 1.1099812 1.1639210 1.2508033 1.3038898 1.3299212 1.4209900 1.6360677 1.6644403 1.6679793 1.6967170 1.7047237 1.7144084 1.8074805 1.8196158 1.8446413 1.9099167 1.9114028 1.9581792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1350.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 472.131 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.40000 0.06667 82 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496416 -3.5494715 -3.5471727 -3.5470065 -3.5420360 -3.5414783 -2.9730196 -2.9729062 -2.1772054 -2.1771385 -2.1767886 -2.1767437 -2.1759072 -2.1759015 -2.1758154 -2.1757909 -2.1747068 -2.1746903 -0.4309746 -0.3953886 0.0443404 0.0536658 0.0982390 0.1390773 0.1655743 0.1962268 0.2297755 0.2738380 0.2820918 0.2847881 0.2953129 0.2956963 0.3964921 0.4166709 0.4844173 0.5513025 0.7191105 0.7446592 0.8310891 0.8901251 0.9012623 0.9290273 0.9330272 0.9951720 1.0028534 1.0788798 1.1165078 1.1699880 1.2523802 1.3037242 1.3296928 1.4229900 1.6230856 1.6242906 1.6615147 1.6944650 1.7252938 1.7460979 1.7661901 1.8059406 1.8884472 1.9046088 1.9432924 1.9611314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 953.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 245.665 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.00000 0.40000 0.13333 83 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496410 -3.5494714 -3.5471732 -3.5470072 -3.5420361 -3.5414776 -2.9730194 -2.9729064 -2.1772053 -2.1771410 -2.1767973 -2.1767356 -2.1759314 -2.1759082 -2.1758250 -2.1758028 -2.1747223 -2.1747106 -0.4303210 -0.3960824 0.0394183 0.0509106 0.1056720 0.1418246 0.1653398 0.1964233 0.2296813 0.2713066 0.2820774 0.2843587 0.2949705 0.2957773 0.3958840 0.4280156 0.4863300 0.5505399 0.6966381 0.7463480 0.8242619 0.8698646 0.8781164 0.9203130 0.9523199 1.0241669 1.0272570 1.0757448 1.1311016 1.1870550 1.2572116 1.3040374 1.3283748 1.4287466 1.5650078 1.5983869 1.6587091 1.6875060 1.7022208 1.7373964 1.7883040 1.8085364 1.9221996 1.9392925 1.9737301 1.9836403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1404.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 454.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.40000 0.20000 84 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496413 -3.5494717 -3.5471744 -3.5470074 -3.5420364 -3.5414788 -2.9730191 -2.9729066 -2.1772100 -2.1771560 -2.1768006 -2.1767522 -2.1759445 -2.1759117 -2.1758310 -2.1758202 -2.1747291 -2.1747200 -0.4293057 -0.3971579 0.0341435 0.0465911 0.1153541 0.1455156 0.1649949 0.1967132 0.2295427 0.2680073 0.2820598 0.2831536 0.2945443 0.2958157 0.3991501 0.4414853 0.4893276 0.5492048 0.6711828 0.7415489 0.8125875 0.8455104 0.8655579 0.9077319 0.9752684 1.0530124 1.0546348 1.0788637 1.1481605 1.2126765 1.2649662 1.3061264 1.3259494 1.4368045 1.5080885 1.5735118 1.6443648 1.6476872 1.6766914 1.7396437 1.7905639 1.8594347 1.9438144 1.9676316 1.9793393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1177.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 327.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.154 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.40000 0.26667 85 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496410 -3.5494716 -3.5471744 -3.5470073 -3.5420365 -3.5414790 -2.9730187 -2.9729069 -2.1772205 -2.1771559 -2.1768086 -2.1767584 -2.1759442 -2.1759160 -2.1758259 -2.1757913 -2.1747405 -2.1747075 -0.4280459 -0.3984865 0.0297079 0.0415985 0.1255361 0.1492652 0.1646141 0.1970435 0.2293856 0.2645473 0.2812371 0.2820412 0.2941727 0.2958411 0.4064955 0.4546955 0.4931117 0.5473000 0.6473700 0.7276877 0.7979922 0.8333541 0.8552905 0.8938436 0.9961087 1.0663550 1.0860124 1.0978336 1.1638676 1.2444470 1.2732093 1.3073941 1.3283323 1.4440576 1.4537861 1.5572539 1.5882186 1.6196762 1.6760341 1.7364161 1.8085332 1.8971572 1.9041681 1.9837928 1.9931445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1188.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 449.486 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.069 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.40000 0.33333 86 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496410 -3.5494721 -3.5471748 -3.5470074 -3.5420365 -3.5414800 -2.9730184 -2.9729072 -2.1772220 -2.1771546 -2.1768180 -2.1767658 -2.1759523 -2.1759307 -2.1758123 -2.1758008 -2.1747475 -2.1747028 -0.4267220 -0.3998771 0.0266213 0.0367339 0.1349786 0.1522597 0.1642497 0.1973515 0.2292317 0.2614050 0.2790309 0.2820221 0.2939111 0.2958560 0.4173701 0.4644077 0.4971940 0.5449684 0.6301540 0.7046471 0.7885489 0.8275757 0.8484240 0.8806574 1.0113019 1.0723520 1.1208088 1.1221566 1.1752982 1.2781227 1.2803274 1.3018514 1.3448087 1.4034829 1.4475417 1.5348337 1.5488946 1.5925291 1.6803010 1.7305136 1.8329972 1.8548239 1.9203461 1.9645093 1.9905979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1194.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 378.302 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.029 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.40000 0.40000 87 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496410 -3.5494722 -3.5471752 -3.5470066 -3.5420373 -3.5414801 -2.9730181 -2.9729075 -2.1772199 -2.1771432 -2.1768165 -2.1767842 -2.1759643 -2.1759375 -2.1758103 -2.1758053 -2.1747467 -2.1747130 -0.4255819 -0.4010699 0.0250057 0.0326739 0.1426995 0.1538615 0.1639723 0.1975929 0.2291085 0.2590035 0.2771281 0.2820079 0.2937623 0.2958647 0.4306511 0.4668690 0.5008491 0.5426493 0.6244129 0.6779632 0.7843097 0.8244057 0.8451040 0.8698140 1.0200495 1.0781200 1.1445153 1.1540684 1.1801151 1.2795398 1.2935430 1.3178167 1.3601041 1.3707337 1.4438778 1.4859541 1.5406169 1.5801151 1.6857527 1.7240312 1.8140389 1.8608356 1.9303595 1.9341743 1.9895367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1123.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 348.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.6, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.40000 0.46667 88 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496403 -3.5494722 -3.5471752 -3.5470065 -3.5420382 -3.5414794 -2.9730180 -2.9729076 -2.1772195 -2.1771281 -2.1768145 -2.1767775 -2.1759500 -2.1759226 -2.1758154 -2.1757955 -2.1747382 -2.1747248 -0.4249075 -0.4017737 0.0245780 0.0301600 0.1476478 0.1539128 0.1638247 0.1977233 0.2290424 0.2576999 0.2760309 0.2819993 0.2937053 0.2958670 0.4437195 0.4616277 0.5030994 0.5411189 0.6313833 0.6539270 0.7827607 0.8229138 0.8444242 0.8631961 1.0237615 1.0818275 1.1628964 1.1765496 1.1778229 1.2805396 1.2866109 1.3310123 1.3500150 1.3996197 1.4277172 1.4484697 1.5368177 1.5769308 1.6897409 1.7195600 1.7955176 1.8658338 1.9340882 1.9414444 1.9699583 1.9866715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1363.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 461.730 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.44000 0.00000 89 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5491635 -3.5489832 -3.5476664 -3.5474873 -3.5419248 -3.5415880 -2.9729949 -2.9729261 -2.1771907 -2.1771537 -2.1767844 -2.1767801 -2.1759114 -2.1759057 -2.1758320 -2.1757784 -2.1747080 -2.1747024 -0.4217588 -0.3996065 0.0431031 0.0465525 0.1065305 0.1342719 0.1712659 0.1897819 0.2398730 0.2715048 0.2748816 0.2841312 0.2899123 0.2919403 0.3949368 0.4028902 0.4985413 0.5403332 0.7395257 0.7440586 0.8465163 0.8924833 0.9007232 0.9155734 0.9283684 0.9591584 1.0244071 1.0847326 1.1037263 1.1266855 1.3179741 1.3193457 1.3323293 1.4582427 1.5715833 1.6464344 1.7003672 1.7008507 1.7229671 1.7248021 1.7877410 1.8074062 1.8189341 1.8885308 1.9111282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1264.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 462.197 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.44000 0.06667 90 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491631 -3.5489825 -3.5476660 -3.5474877 -3.5419252 -3.5415869 -2.9729949 -2.9729261 -2.1771932 -2.1771487 -2.1767882 -2.1767451 -2.1759176 -2.1758996 -2.1758045 -2.1757903 -2.1747081 -2.1746925 -0.4216021 -0.3997334 0.0410889 0.0456568 0.1089563 0.1355354 0.1712158 0.1898154 0.2398492 0.2714909 0.2742090 0.2836310 0.2898694 0.2917958 0.3948004 0.4071846 0.4991199 0.5403796 0.7298804 0.7460685 0.8399469 0.8819825 0.8878340 0.9120857 0.9394845 0.9788919 1.0319774 1.0836915 1.1077838 1.1329846 1.3168076 1.3236655 1.3337031 1.4574479 1.5716990 1.6370372 1.6494884 1.6976785 1.7160498 1.7334845 1.7773264 1.8143051 1.8618736 1.9018902 1.9276635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1224.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 445.149 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.44000 0.13333 91 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491629 -3.5489825 -3.5476662 -3.5474878 -3.5419246 -3.5415865 -2.9729948 -2.9729262 -2.1771960 -2.1771552 -2.1767904 -2.1767527 -2.1759497 -2.1759092 -2.1758210 -2.1757995 -2.1747241 -2.1747112 -0.4211475 -0.4001033 0.0364895 0.0427204 0.1153269 0.1389286 0.1710544 0.1899119 0.2397653 0.2714564 0.2723165 0.2822092 0.2897828 0.2913753 0.3971930 0.4168881 0.5007913 0.5404609 0.7105823 0.7429209 0.8275182 0.8527686 0.8767916 0.9026698 0.9637175 1.0113112 1.0520458 1.0835333 1.1177735 1.1505635 1.3194756 1.3294045 1.3381157 1.4554835 1.5714894 1.5897011 1.6164444 1.6730399 1.6879233 1.6930899 1.8196434 1.8388810 1.9248767 1.9280716 1.9653332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1070.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 285.404 Mflops Seclr4(Backtransform (CPU)) : 0.010 582.221 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.44000 0.20000 92 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491632 -3.5489828 -3.5476669 -3.5474883 -3.5419254 -3.5415875 -2.9729946 -2.9729264 -2.1771961 -2.1771571 -2.1768017 -2.1767554 -2.1759510 -2.1759174 -2.1758294 -2.1758209 -2.1747258 -2.1747201 -0.4204449 -0.4006820 0.0311849 0.0382856 0.1238336 0.1435209 0.1708179 0.1900505 0.2396370 0.2695686 0.2714043 0.2800333 0.2896928 0.2908249 0.4034978 0.4294846 0.5033898 0.5404595 0.6858227 0.7317645 0.8136986 0.8319078 0.8640285 0.8898732 0.9895853 1.0391994 1.0801283 1.0893699 1.1317647 1.1766638 1.3255715 1.3359875 1.3442056 1.4533135 1.5317153 1.5682350 1.5984516 1.6141222 1.6530673 1.6820931 1.8382543 1.8978307 1.9532041 1.9850203 1.9948770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1182.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 454.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.979 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.44000 0.26667 93 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491623 -3.5489827 -3.5476672 -3.5474885 -3.5419260 -3.5415875 -2.9729943 -2.9729266 -2.1771907 -2.1771567 -2.1767992 -2.1767555 -2.1759468 -2.1759180 -2.1758296 -2.1758091 -2.1747308 -2.1747118 -0.4195777 -0.4014062 0.0263455 0.0333267 0.1328683 0.1482822 0.1705557 0.1902073 0.2394984 0.2664828 0.2713465 0.2774008 0.2895917 0.2903661 0.4134451 0.4432906 0.5066226 0.5402403 0.6599948 0.7114836 0.8011393 0.8221290 0.8525397 0.8762790 1.0109211 1.0553466 1.1060324 1.1129888 1.1486705 1.2087016 1.3305531 1.3464500 1.3495282 1.4515875 1.4764597 1.5576127 1.5598544 1.5911303 1.6180952 1.6712392 1.8638535 1.9270198 1.9481897 1.9913999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1397.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 608.567 Mflops Seclr4(Backtransform (CPU)) : 0.010 571.096 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.44000 0.33333 94 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491621 -3.5489818 -3.5476676 -3.5474885 -3.5419259 -3.5415879 -2.9729941 -2.9729267 -2.1771806 -2.1771511 -2.1768029 -2.1767655 -2.1759457 -2.1759309 -2.1758087 -2.1758032 -2.1747280 -2.1746938 -0.4186729 -0.4021744 0.0226174 0.0286716 0.1412204 0.1522956 0.1703102 0.1903546 0.2393638 0.2635704 0.2712967 0.2747531 0.2894646 0.2900970 0.4262082 0.4559307 0.5100533 0.5397144 0.6377542 0.6854947 0.7938682 0.8172019 0.8438527 0.8638272 1.0249831 1.0630605 1.1292801 1.1482386 1.1657485 1.2445161 1.3320614 1.3484301 1.3647060 1.4250798 1.4496768 1.5042926 1.5531847 1.5776993 1.6046414 1.6598657 1.8774191 1.8903817 1.9547433 1.9836624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1498.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 265.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.738 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 0.00000 0.44000 0.40000 95 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491623 -3.5489822 -3.5476676 -3.5474875 -3.5419265 -3.5415887 -2.9729940 -2.9729269 -2.1771814 -2.1771417 -2.1768024 -2.1767730 -2.1759651 -2.1759506 -2.1758122 -2.1758053 -2.1747301 -2.1747106 -0.4178983 -0.4028425 0.0202873 0.0249662 0.1479717 0.1548140 0.1701158 0.1904709 0.2392590 0.2613028 0.2712556 0.2726085 0.2893452 0.2899772 0.4403698 0.4638286 0.5130669 0.5389859 0.6240440 0.6593668 0.7903981 0.8144597 0.8385855 0.8539956 1.0323796 1.0676378 1.1519574 1.1780796 1.1826182 1.2814039 1.3305243 1.3466399 1.3802222 1.3833005 1.4446109 1.4560513 1.5479525 1.5641799 1.6103015 1.6488629 1.8377330 1.8891330 1.9494679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1335.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 445.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.452 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.44000 0.46667 96 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491638 -3.5489824 -3.5476677 -3.5474875 -3.5419264 -3.5415880 -2.9729939 -2.9729269 -2.1771857 -2.1771550 -2.1768108 -2.1767887 -2.1759824 -2.1759550 -2.1758144 -2.1758021 -2.1747169 -2.1747130 -0.4174422 -0.4032404 0.0193089 0.0228010 0.1523221 0.1554290 0.1700139 0.1905299 0.2392037 0.2600573 0.2712300 0.2714083 0.2892743 0.2899345 0.4532406 0.4637942 0.5148939 0.5384131 0.6224889 0.6385633 0.7890229 0.8131870 0.8364862 0.8482592 1.0353458 1.0699898 1.1690345 1.1813300 1.2079840 1.3115009 1.3282973 1.3448560 1.3498622 1.4004394 1.4201927 1.4343078 1.5455457 1.5604838 1.6183729 1.6398774 1.8160604 1.8693998 1.9789811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1212.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 434.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.7, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.48000 0.00000 97 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5486695 -3.5484839 -3.5481684 -3.5479832 -3.5418130 -3.5416995 -2.9729708 -2.9729477 -2.1771763 -2.1771697 -2.1767716 -2.1767669 -2.1759247 -2.1759237 -2.1758198 -2.1758141 -2.1747003 -2.1746997 -0.4131200 -0.4056442 0.0412074 0.0421637 0.1178112 0.1274217 0.1772239 0.1834286 0.2502638 0.2608488 0.2768212 0.2805041 0.2885532 0.2896058 0.3946781 0.3973551 0.5132706 0.5273964 0.7442758 0.7458899 0.8622964 0.8806614 0.8950728 0.9029698 0.9350163 0.9454199 1.0567097 1.0903503 1.0908815 1.0969917 1.3218543 1.3220048 1.4030804 1.4748684 1.5326106 1.5880752 1.7180784 1.7301971 1.7343576 1.7452544 1.7666993 1.7704174 1.8372528 1.8636121 1.9372842 1.9801350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 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) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1063.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 429.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.48000 0.06667 98 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486693 -3.5484833 -3.5481677 -3.5479826 -3.5418122 -3.5416987 -2.9729708 -2.9729477 -2.1771731 -2.1771593 -2.1767666 -2.1767625 -2.1759190 -2.1759071 -2.1757973 -2.1757929 -2.1746964 -2.1746960 -0.4130449 -0.4056647 0.0395800 0.0409582 0.1197900 0.1290090 0.1771980 0.1834327 0.2502457 0.2608366 0.2763213 0.2800384 0.2882934 0.2893489 0.3961296 0.4002987 0.5137243 0.5276742 0.7386243 0.7441622 0.8510044 0.8649751 0.8909186 0.8991607 0.9496526 0.9631447 1.0637183 1.0907973 1.0974847 1.0990760 1.3224065 1.3262906 1.4038744 1.4749934 1.5314739 1.5852190 1.6769523 1.7041783 1.7052147 1.7161495 1.8043650 1.8328345 1.8456068 1.8791601 1.9475663 1.9872288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 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) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 464.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.48000 0.13333 99 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486688 -3.5484835 -3.5481675 -3.5479826 -3.5418114 -3.5416984 -2.9729707 -2.9729478 -2.1771666 -2.1771602 -2.1767799 -2.1767642 -2.1759118 -2.1759066 -2.1758155 -2.1758030 -2.1747088 -2.1747069 -0.4128298 -0.4057270 0.0355578 0.0375423 0.1250653 0.1332683 0.1771136 0.1834355 0.2501757 0.2607821 0.2748262 0.2786176 0.2877359 0.2886980 0.4012807 0.4079042 0.5150203 0.5284446 0.7240968 0.7353741 0.8322953 0.8402697 0.8805106 0.8892512 0.9779459 0.9942243 1.0827484 1.0935624 1.1051037 1.1157074 1.3276396 1.3346391 1.4063341 1.4751859 1.5287444 1.5771862 1.6160958 1.6439980 1.6757643 1.6835729 1.8667282 1.8686519 1.8978008 1.9088503 1.9737957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1476.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 492.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.48000 0.20000 100 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486691 -3.5484837 -3.5481678 -3.5479827 -3.5418121 -3.5416993 -2.9729707 -2.9729478 -2.1771675 -2.1771604 -2.1767817 -2.1767783 -2.1759221 -2.1759145 -2.1758302 -2.1758145 -2.1747239 -2.1747119 -0.4125021 -0.4058310 0.0305072 0.0328224 0.1322032 0.1390527 0.1769930 0.1834381 0.2500705 0.2607038 0.2724705 0.2763314 0.2872247 0.2879576 0.4101758 0.4189214 0.5170000 0.5295577 0.7019453 0.7179262 0.8168263 0.8226499 0.8676359 0.8763620 1.0055550 1.0224262 1.1016705 1.1100848 1.1158529 1.1423756 1.3363893 1.3451227 1.4107507 1.4749954 1.5262831 1.5573964 1.5657078 1.5849567 1.6434721 1.6491175 1.8928226 1.9317827 1.9387379 1.9620852 1.9938200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1322.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 475.673 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.48000 0.26667 101 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486690 -3.5484836 -3.5481682 -3.5479833 -3.5418133 -3.5416992 -2.9729706 -2.9729478 -2.1771732 -2.1771586 -2.1767904 -2.1767700 -2.1759460 -2.1759281 -2.1758395 -2.1758043 -2.1747251 -2.1747014 -0.4121049 -0.4059708 0.0255376 0.0278424 0.1397930 0.1451519 0.1768593 0.1834400 0.2499514 0.2606111 0.2696438 0.2735483 0.2868860 0.2873689 0.4221130 0.4322055 0.5193901 0.5307937 0.6758607 0.6935500 0.8063129 0.8132782 0.8551979 0.8632314 1.0262621 1.0414070 1.1178445 1.1323783 1.1426933 1.1746960 1.3458542 1.3548024 1.4176252 1.4742323 1.5014457 1.5263281 1.5285666 1.5538969 1.6092902 1.6229156 1.9193447 1.9439071 1.9807051 1.9879295 1.9902970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1513.207 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 496.133 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.452 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.48000 0.33333 102 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486700 -3.5484830 -3.5481683 -3.5479832 -3.5418135 -3.5417003 -2.9729705 -2.9729479 -2.1771714 -2.1771605 -2.1767973 -2.1767762 -2.1759723 -2.1759646 -2.1758144 -2.1758121 -2.1747192 -2.1747095 -0.4116982 -0.4061298 0.0213938 0.0234086 0.1467022 0.1505404 0.1767319 0.1834429 0.2498411 0.2605266 0.2668843 0.2707898 0.2866872 0.2869678 0.4359224 0.4460798 0.5218290 0.5318985 0.6505547 0.6669658 0.8004529 0.8082165 0.8449589 0.8517412 1.0385073 1.0514188 1.1397837 1.1525799 1.1782227 1.2104079 1.3520622 1.3606089 1.4269213 1.4491892 1.4737456 1.4756549 1.5289703 1.5461881 1.5815216 1.6025062 1.9006853 1.9161112 1.9699835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1309.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 349.090 Mflops Seclr4(Backtransform (CPU)) : 0.010 560.035 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.48000 0.40000 103 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486698 -3.5484828 -3.5481683 -3.5479820 -3.5418134 -3.5417002 -2.9729704 -2.9729479 -2.1771633 -2.1771533 -2.1767887 -2.1767750 -2.1759652 -2.1759622 -2.1758081 -2.1758026 -2.1747140 -2.1747086 -0.4113567 -0.4062770 0.0185162 0.0200837 0.1520676 0.1544039 0.1766352 0.1834497 0.2497593 0.2604662 0.2646920 0.2685939 0.2865843 0.2867305 0.4496531 0.4578150 0.5238794 0.5326758 0.6307417 0.6430985 0.7974570 0.8054796 0.8379156 0.8431647 1.0444839 1.0562910 1.1611117 1.1706215 1.2135661 1.2465827 1.3528945 1.3617596 1.4030136 1.4283385 1.4366871 1.4741807 1.5284558 1.5479935 1.5655411 1.5869849 1.8605706 1.8798984 1.9997769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1159.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 445.149 Mflops Seclr4(Backtransform (CPU)) : 0.010 547.224 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.48000 0.46667 104 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486689 -3.5484828 -3.5481680 -3.5479819 -3.5418132 -3.5417003 -2.9729704 -2.9729479 -2.1771590 -2.1771564 -2.1767763 -2.1767704 -2.1759745 -2.1759507 -2.1758064 -2.1757990 -2.1747153 -2.1747107 -0.4111589 -0.4063684 0.0170920 0.0182698 0.1552313 0.1561814 0.1765825 0.1834524 0.2497143 0.2604346 0.2634781 0.2673739 0.2865519 0.2866126 0.4600146 0.4635647 0.5250772 0.5330473 0.6211103 0.6269838 0.7961893 0.8042569 0.8344585 0.8384819 1.0468162 1.0583274 1.1754067 1.1803244 1.2405455 1.2751650 1.3511935 1.3606299 1.3707349 1.3942353 1.4434891 1.4740309 1.5256235 1.5533562 1.5627465 1.5763415 1.8374945 1.8563113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1454.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 461.730 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.04000 0.00000 105 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5523049 -3.5521496 -3.5444483 -3.5442967 -3.5426635 -3.5408820 -2.9731783 -2.9728165 -2.1773491 -2.1772899 -2.1767539 -2.1766300 -2.1758907 -2.1758891 -2.1757581 -2.1757572 -2.1747848 -2.1747606 -0.4946542 -0.3962362 -0.0024690 0.0925826 0.1353599 0.1386042 0.1742512 0.2273034 0.2332123 0.2740991 0.2936236 0.3462985 0.3503454 0.3524484 0.3970718 0.4794287 0.5602088 0.5688772 0.6363544 0.7306594 0.7712462 0.8183318 0.8312719 0.8378941 0.9284682 1.1002783 1.1074281 1.1409294 1.1750905 1.1898099 1.2013444 1.2223029 1.3557031 1.3930330 1.4985529 1.5012913 1.5073815 1.6315404 1.6397821 1.6459779 1.6731062 1.7142367 1.7823127 1.8006689 1.8435139 1.9764915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1309.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 470.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.04000 0.06667 106 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523050 -3.5521504 -3.5444484 -3.5442967 -3.5426638 -3.5408852 -2.9731781 -2.9728167 -2.1773593 -2.1772868 -2.1767533 -2.1766491 -2.1758882 -2.1758809 -2.1757742 -2.1757583 -2.1748123 -2.1747548 -0.4942250 -0.3971156 -0.0006619 0.0922419 0.1351054 0.1382927 0.1742479 0.2278568 0.2336916 0.2746434 0.2936552 0.3462981 0.3507270 0.3528042 0.3971494 0.4717326 0.5611271 0.5659856 0.6391403 0.7308824 0.7709420 0.8229293 0.8351640 0.8372359 0.9282348 1.0971110 1.1100468 1.1394437 1.1758005 1.1786974 1.2136503 1.2198685 1.3565380 1.3927045 1.4928278 1.5131608 1.5189245 1.5962140 1.6050068 1.6574824 1.7042123 1.7395914 1.7823801 1.7925363 1.8452371 1.9501113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1558.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.090 94.139 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 3.3 K= 0.04000 0.04000 0.13333 107 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523042 -3.5521503 -3.5444486 -3.5442965 -3.5426636 -3.5408853 -2.9731775 -2.9728173 -2.1773556 -2.1772832 -2.1767513 -2.1766504 -2.1758825 -2.1758692 -2.1757900 -2.1757426 -2.1748088 -2.1747356 -0.4929748 -0.3996248 0.0045708 0.0911937 0.1344100 0.1374470 0.1742376 0.2294070 0.2350210 0.2763403 0.2938512 0.3462956 0.3518174 0.3538521 0.3974203 0.4529247 0.5581268 0.5599456 0.6481913 0.7313590 0.7699625 0.8346907 0.8368818 0.8458399 0.9284025 1.0894717 1.1089935 1.1340189 1.1642325 1.1872801 1.2166783 1.2283079 1.3584657 1.3910747 1.4992964 1.5210101 1.5399076 1.5581806 1.5694317 1.6596259 1.7088807 1.7688254 1.7975958 1.8071493 1.8496594 1.8994737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1276.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 474.496 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.04000 0.20000 108 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523050 -3.5521499 -3.5444485 -3.5442966 -3.5426616 -3.5408861 -2.9731765 -2.9728182 -2.1773602 -2.1772775 -2.1767489 -2.1766590 -2.1758661 -2.1758658 -2.1757891 -2.1757785 -2.1748004 -2.1747280 -0.4910252 -0.4033957 0.0126848 0.0893413 0.1334172 0.1362516 0.1742270 0.2316438 0.2369170 0.2793868 0.2941390 0.3462930 0.3534107 0.3554802 0.3978682 0.4292992 0.5471764 0.5536514 0.6626298 0.7317098 0.7682757 0.8328328 0.8565181 0.8606787 0.9312074 1.0724263 1.1003294 1.1216339 1.1648731 1.1949797 1.2231409 1.2475383 1.3596504 1.3878389 1.4904467 1.5024883 1.5308200 1.5707605 1.5901751 1.6583013 1.6699082 1.7617185 1.8340696 1.8350317 1.8588864 1.8798874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1404.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 483.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.04000 0.26667 109 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523057 -3.5521501 -3.5444485 -3.5442969 -3.5426626 -3.5408870 -2.9731754 -2.9728193 -2.1773672 -2.1772721 -2.1767485 -2.1766728 -2.1759058 -2.1758766 -2.1758062 -2.1757972 -2.1748059 -2.1747418 -0.4885980 -0.4078674 0.0228328 0.0865411 0.1323516 0.1349323 0.1742139 0.2341453 0.2389962 0.2840385 0.2944701 0.3462899 0.3549248 0.3574859 0.3985073 0.4049310 0.5352349 0.5442337 0.6792531 0.7316185 0.7661291 0.8303254 0.8763691 0.8818490 0.9394534 1.0466866 1.0880825 1.1008577 1.1707165 1.2022662 1.2405454 1.2769589 1.3584259 1.3826022 1.4513224 1.4753806 1.5541687 1.6024427 1.6233437 1.6245948 1.6542806 1.7373839 1.8057914 1.8480111 1.9050265 1.9113037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1070.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 332.971 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.04000 0.04000 0.33333 110 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523058 -3.5521502 -3.5444480 -3.5442986 -3.5426629 -3.5408873 -2.9731744 -2.9728203 -2.1773652 -2.1772514 -2.1767606 -2.1766968 -2.1758821 -2.1758694 -2.1758113 -2.1757995 -2.1747764 -2.1747494 -0.4860410 -0.4123339 0.0339382 0.0826511 0.1314090 0.1337243 0.1741932 0.2364829 0.2408943 0.2906653 0.2947929 0.3462974 0.3544600 0.3595671 0.3835779 0.3992873 0.5242047 0.5345680 0.6951426 0.7307868 0.7639389 0.8281816 0.8906209 0.9106063 0.9547945 1.0190240 1.0711622 1.0739691 1.1784341 1.2131015 1.2602710 1.3153632 1.3539312 1.3756665 1.4194387 1.4547092 1.5738340 1.5798129 1.6181377 1.6428701 1.6783380 1.7149517 1.7963645 1.8421490 1.9105958 1.9234290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1254.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 442.876 Mflops Seclr4(Backtransform (CPU)) : 0.010 593.410 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.04000 0.40000 111 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523063 -3.5521509 -3.5444479 -3.5442985 -3.5426620 -3.5408882 -2.9731736 -2.9728211 -2.1773784 -2.1772698 -2.1767641 -2.1766940 -2.1758713 -2.1758628 -2.1758089 -2.1757946 -2.1747652 -2.1747447 -0.4838380 -0.4160002 0.0446562 0.0777154 0.1307208 0.1328075 0.1741937 0.2382766 0.2423194 0.2950475 0.2994744 0.3462845 0.3463887 0.3613114 0.3720332 0.4000413 0.5157071 0.5268482 0.7084405 0.7287839 0.7621578 0.8266667 0.9032973 0.9412052 0.9759624 0.9940984 1.0439930 1.0499010 1.1867227 1.2264630 1.2739795 1.3445557 1.3491290 1.3821084 1.4007407 1.4445403 1.5333803 1.5540747 1.6257750 1.6802692 1.7050801 1.7181167 1.7964706 1.8226991 1.8911575 1.9046410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1322.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 447.275 Mflops Seclr4(Backtransform (CPU)) : 0.020 300.352 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.04000 0.46667 112 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523064 -3.5521509 -3.5444475 -3.5442986 -3.5426618 -3.5408883 -2.9731731 -2.9728215 -2.1773802 -2.1772679 -2.1767627 -2.1766930 -2.1758733 -2.1758646 -2.1757984 -2.1757973 -2.1747626 -2.1747458 -0.4825374 -0.4180913 0.0527159 0.0728826 0.1303626 0.1323204 0.1741923 0.2392419 0.2430797 0.2951875 0.3093188 0.3331944 0.3462827 0.3623031 0.3697888 0.4005361 0.5110673 0.5225843 0.7182481 0.7250048 0.7611619 0.8258928 0.9129652 0.9704422 0.9772301 1.0000543 1.0149212 1.0261103 1.1925303 1.2377570 1.2769011 1.3360225 1.3550796 1.3966683 1.4205051 1.4399837 1.5059321 1.5071256 1.6428253 1.7080437 1.7172300 1.7299882 1.7872474 1.8241410 1.8616392 1.8911727 1.9875816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1302.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 250.220 Mflops Seclr4(Backtransform (CPU)) : 0.070 83.663 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.08000 0.00000 113 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522891 -3.5519827 -3.5446174 -3.5443172 -3.5426417 -3.5409021 -2.9731722 -2.9728190 -2.1773555 -2.1772793 -2.1767505 -2.1766865 -2.1758934 -2.1758653 -2.1757891 -2.1757546 -2.1747775 -2.1747419 -0.4922661 -0.3955341 0.0004392 0.0940187 0.1317983 0.1394898 0.1761064 0.2178233 0.2319669 0.2747524 0.2944500 0.3420547 0.3444958 0.3484612 0.4002545 0.4819435 0.5385484 0.5662899 0.6538651 0.7309888 0.7857133 0.8119857 0.8383676 0.8546052 0.9303982 1.0788027 1.1010896 1.1399453 1.1625077 1.1923845 1.1924198 1.2197609 1.3765375 1.4098228 1.4891267 1.5047210 1.5065963 1.6205467 1.6333139 1.6592779 1.6723324 1.7217673 1.7930759 1.8404608 1.8748462 1.9861521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1230.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 351.500 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.04000 0.08000 0.06667 114 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522893 -3.5519821 -3.5446174 -3.5443164 -3.5426418 -3.5409045 -2.9731720 -2.9728192 -2.1773549 -2.1772771 -2.1767465 -2.1766641 -2.1758853 -2.1758794 -2.1757821 -2.1757525 -2.1747920 -2.1747499 -0.4918401 -0.3963940 0.0021873 0.0936521 0.1315765 0.1391832 0.1761023 0.2184389 0.2324170 0.2752777 0.2945037 0.3423215 0.3444963 0.3487473 0.4004385 0.4736454 0.5406605 0.5643096 0.6548989 0.7318223 0.7857707 0.8162219 0.8416092 0.8538262 0.9308415 1.0781961 1.1022338 1.1386907 1.1479329 1.1896129 1.2041748 1.2253556 1.3784957 1.4087031 1.4833441 1.5077914 1.5211664 1.5847181 1.6137915 1.6700196 1.7007129 1.7407257 1.7927883 1.8290409 1.8748591 1.9598846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1483.633 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 366.329 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.04000 0.08000 0.13333 115 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522899 -3.5519824 -3.5446173 -3.5443164 -3.5426419 -3.5409063 -2.9731714 -2.9728198 -2.1773583 -2.1772513 -2.1767426 -2.1766770 -2.1758869 -2.1758762 -2.1757983 -2.1757612 -2.1747973 -2.1747499 -0.4905998 -0.3988486 0.0072474 0.0925213 0.1309806 0.1383244 0.1760794 0.2201540 0.2336621 0.2769066 0.2947184 0.3430666 0.3445057 0.3495633 0.4009704 0.4545821 0.5405008 0.5595912 0.6596698 0.7336557 0.7856070 0.8283238 0.8500187 0.8521016 0.9330540 1.0767392 1.0952446 1.1317154 1.1352728 1.1867823 1.2180707 1.2408717 1.3839886 1.4039661 1.4800114 1.5127371 1.5326819 1.5670953 1.5747990 1.6812898 1.7159444 1.7728143 1.8005896 1.8241422 1.8709394 1.9132211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1218.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 442.942 Mflops Seclr4(Backtransform (CPU)) : 0.280 20.778 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 0.04000 0.08000 0.20000 116 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522896 -3.5519821 -3.5446174 -3.5443167 -3.5426398 -3.5409063 -2.9731704 -2.9728207 -2.1773678 -2.1772539 -2.1767395 -2.1766808 -2.1758835 -2.1758599 -2.1757963 -2.1757780 -2.1747900 -2.1747336 -0.4886653 -0.4025412 0.0150927 0.0905343 0.1301841 0.1371172 0.1760519 0.2226221 0.2354242 0.2797948 0.2951008 0.3440489 0.3445506 0.3508146 0.4018663 0.4316604 0.5334225 0.5531025 0.6699511 0.7354075 0.7849599 0.8444150 0.8496948 0.8634434 0.9391462 1.0649367 1.0798650 1.1202995 1.1355421 1.1867594 1.2358031 1.2612013 1.3912888 1.3930587 1.4722714 1.4924749 1.5426362 1.5573078 1.5964023 1.6809117 1.6897736 1.7660154 1.8348555 1.8449313 1.8661506 1.8877100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1289.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 436.331 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.08000 0.26667 117 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522897 -3.5519818 -3.5446170 -3.5443170 -3.5426396 -3.5409069 -2.9731694 -2.9728217 -2.1773610 -2.1772495 -2.1767381 -2.1766857 -2.1758801 -2.1758612 -2.1758010 -2.1757880 -2.1747696 -2.1747282 -0.4862564 -0.4069247 0.0249060 0.0875635 0.1293814 0.1357922 0.1760246 0.2253756 0.2373416 0.2840458 0.2957275 0.3444070 0.3449960 0.3523093 0.4030342 0.4085847 0.5227842 0.5445713 0.6842449 0.7364844 0.7839710 0.8446060 0.8616154 0.8827062 0.9508067 1.0357991 1.0739775 1.1007676 1.1396705 1.1934563 1.2548825 1.2886295 1.3750331 1.3981857 1.4421391 1.4879865 1.5405428 1.5882076 1.6300403 1.6466728 1.6702392 1.7435027 1.8123772 1.8575038 1.8972036 1.9075064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1159.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 445.149 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.08000 0.33333 118 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522902 -3.5519818 -3.5446170 -3.5443165 -3.5426406 -3.5409075 -2.9731684 -2.9728226 -2.1773596 -2.1772308 -2.1767279 -2.1766943 -2.1758887 -2.1758636 -2.1758054 -2.1757961 -2.1747646 -2.1747410 -0.4837182 -0.4113095 0.0356489 0.0834969 0.1287284 0.1345850 0.1760019 0.2279309 0.2390662 0.2893031 0.2971962 0.3441207 0.3445816 0.3537543 0.3880596 0.4045990 0.5121467 0.5355704 0.6994398 0.7366141 0.7829173 0.8417512 0.8715714 0.9093645 0.9674188 1.0071158 1.0615449 1.0781704 1.1457758 1.2046355 1.2691395 1.3243811 1.3532985 1.4026060 1.4214122 1.4796431 1.5606127 1.5934812 1.6171516 1.6374556 1.6789406 1.7248139 1.8018871 1.8330145 1.9071456 1.9289381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1153.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 436.331 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.08000 0.40000 119 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522902 -3.5519819 -3.5446173 -3.5443163 -3.5426400 -3.5409079 -2.9731676 -2.9728234 -2.1773661 -2.1772173 -2.1767237 -2.1766973 -2.1758684 -2.1758494 -2.1758121 -2.1757936 -2.1747599 -2.1747259 -0.4815305 -0.4149133 0.0460446 0.0784270 0.1283003 0.1336774 0.1759871 0.2298773 0.2403461 0.2929687 0.3021346 0.3393290 0.3444730 0.3548423 0.3742722 0.4059680 0.5037421 0.5282168 0.7127369 0.7355407 0.7820745 0.8395374 0.8793070 0.9394377 0.9801400 0.9896781 1.0375301 1.0594518 1.1532207 1.2184045 1.2716026 1.3319360 1.3643329 1.4056986 1.4218714 1.4739667 1.5493738 1.5672203 1.5956341 1.6670654 1.7056556 1.7201731 1.7878954 1.8206526 1.8741891 1.9363902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1054.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 286.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.04000 0.08000 0.46667 120 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522903 -3.5519822 -3.5446176 -3.5443164 -3.5426401 -3.5409083 -2.9731671 -2.9728238 -2.1773686 -2.1772180 -2.1767258 -2.1767110 -2.1758706 -2.1758620 -2.1758182 -2.1757965 -2.1747635 -2.1747273 -0.4802385 -0.4169707 0.0539107 0.0735207 0.1280960 0.1331923 0.1759759 0.2309208 0.2410206 0.2939731 0.3102858 0.3303822 0.3444659 0.3554107 0.3688970 0.4068394 0.4991015 0.5241083 0.7217265 0.7333239 0.7816238 0.8383408 0.8847123 0.9672650 0.9696417 1.0020619 1.0118146 1.0442391 1.1587684 1.2314288 1.2643323 1.3193990 1.3868853 1.4156151 1.4441351 1.4690137 1.5169334 1.5236219 1.6163693 1.6917430 1.7012569 1.7403753 1.7691694 1.8253994 1.8459419 1.9273906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1142.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 314.611 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.04000 0.12000 0.00000 121 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522122 -3.5517564 -3.5448451 -3.5444004 -3.5426056 -3.5409373 -2.9731622 -2.9728232 -2.1773195 -2.1772237 -2.1767278 -2.1767089 -2.1758883 -2.1758780 -2.1757997 -2.1757559 -2.1747610 -2.1747170 -0.4883417 -0.3944577 0.0052208 0.0961713 0.1261524 0.1408626 0.1792052 0.2032961 0.2298964 0.2757905 0.2946402 0.3320002 0.3415091 0.3430787 0.4052549 0.4828579 0.5125445 0.5662257 0.6702864 0.7266948 0.8070229 0.8128934 0.8487430 0.8787220 0.9341090 1.0471150 1.0956425 1.1324348 1.1366760 1.1782239 1.1979495 1.2303802 1.3916168 1.4301191 1.4871470 1.5079060 1.5107443 1.5849653 1.6453170 1.6772999 1.6853297 1.7440007 1.8071908 1.8891028 1.9130618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1101.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.240 131.160 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 2.5 K= 0.04000 0.12000 0.06667 122 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522116 -3.5517567 -3.5448452 -3.5444007 -3.5426057 -3.5409381 -2.9731620 -2.9728234 -2.1773338 -2.1772229 -2.1767281 -2.1767028 -2.1758903 -2.1758780 -2.1758096 -2.1757683 -2.1747707 -2.1747505 -0.4879218 -0.3952849 0.0068615 0.0957418 0.1259977 0.1405567 0.1791901 0.2040097 0.2303117 0.2761813 0.2947844 0.3321565 0.3415044 0.3432863 0.4055448 0.4728099 0.5175822 0.5644075 0.6690259 0.7291265 0.8101155 0.8135868 0.8513113 0.8780105 0.9350810 1.0479394 1.0976678 1.1189859 1.1343073 1.1698067 1.2166571 1.2349716 1.3946063 1.4265538 1.4851747 1.5048938 1.5200683 1.5660771 1.6315340 1.6756255 1.7235989 1.7504008 1.8062133 1.8735148 1.9097180 1.9730197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 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) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.390 189.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.540 410.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 268.418 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.4, HORB = 0.0, DIAG = 2.1 K= 0.04000 0.12000 0.13333 123 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522120 -3.5517562 -3.5448452 -3.5444007 -3.5426058 -3.5409400 -2.9731614 -2.9728239 -2.1773361 -2.1772283 -2.1767374 -2.1766966 -2.1758937 -2.1758766 -2.1758058 -2.1757698 -2.1747888 -2.1747471 -0.4866991 -0.3976483 0.0116100 0.0944167 0.1256075 0.1397324 0.1791476 0.2060012 0.2314569 0.2773738 0.2952622 0.3325966 0.3415005 0.3438836 0.4064093 0.4533475 0.5213355 0.5598846 0.6686145 0.7341133 0.8115365 0.8225738 0.8581959 0.8761222 0.9387414 1.0504052 1.0871818 1.1038094 1.1284894 1.1645201 1.2414130 1.2497208 1.4018940 1.4178447 1.4778626 1.5061555 1.5142560 1.5675935 1.5970005 1.7050622 1.7341984 1.7815481 1.8082408 1.8505571 1.8962306 1.9263442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 779.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.680 173.149 Mflops Seclr4(Backtransform (CPU)) : 0.180 32.214 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 2.2 K= 0.04000 0.12000 0.20000 124 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522117 -3.5517562 -3.5448450 -3.5444008 -3.5426036 -3.5409399 -2.9731605 -2.9728248 -2.1773400 -2.1772355 -2.1767345 -2.1766945 -2.1758938 -2.1758600 -2.1757986 -2.1757706 -2.1747825 -2.1747335 -0.4847915 -0.4012084 0.0189687 0.0921177 0.1251795 0.1385702 0.1790958 0.2088595 0.2330743 0.2793971 0.2962055 0.3331831 0.3414918 0.3447877 0.4078134 0.4317476 0.5173578 0.5536526 0.6738218 0.7386599 0.8110127 0.8366090 0.8677477 0.8744406 0.9465221 1.0508578 1.0575648 1.1064177 1.1154851 1.1686207 1.2581806 1.2753582 1.3975160 1.4169594 1.4617407 1.4886540 1.5319410 1.5726598 1.5965666 1.7122738 1.7182703 1.7732310 1.8369254 1.8576078 1.8836493 1.8874723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 710.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 272.036 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.12000 0.26667 125 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522120 -3.5517564 -3.5448453 -3.5444006 -3.5426035 -3.5409402 -2.9731595 -2.9728257 -2.1773412 -2.1772378 -2.1767372 -2.1767109 -2.1758881 -2.1758666 -2.1758041 -2.1757810 -2.1747643 -2.1747340 -0.4824155 -0.4054434 0.0281706 0.0887605 0.1248862 0.1373047 0.1790393 0.2120391 0.2348188 0.2820901 0.2979260 0.3335920 0.3414850 0.3458497 0.4086649 0.4114896 0.5081985 0.5457085 0.6851413 0.7418017 0.8103586 0.8472304 0.8692912 0.8867917 0.9584147 1.0223665 1.0561788 1.0977135 1.1087003 1.1792699 1.2698892 1.3049806 1.3740671 1.4239497 1.4473737 1.4884118 1.5506118 1.5696243 1.6263401 1.6817467 1.6939537 1.7497152 1.8268850 1.8522926 1.9029384 1.9056625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 730.854 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 275.794 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.12000 0.33333 126 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522123 -3.5517562 -3.5448453 -3.5444003 -3.5426046 -3.5409405 -2.9731585 -2.9728267 -2.1773383 -2.1772066 -2.1767323 -2.1767175 -2.1758806 -2.1758606 -2.1758107 -2.1757903 -2.1747568 -2.1747388 -0.4799109 -0.4096887 0.0382576 0.0843215 0.1248007 0.1361539 0.1789937 0.2149842 0.2363791 0.2849351 0.3010941 0.3331694 0.3414801 0.3468574 0.3911044 0.4121455 0.4979754 0.5371894 0.6995941 0.7435470 0.8101241 0.8500009 0.8682492 0.9103602 0.9698644 0.9984820 1.0475141 1.0834170 1.1125752 1.1918361 1.2710688 1.3401496 1.3467652 1.4246198 1.4527121 1.4952449 1.5580305 1.5890772 1.6290931 1.6418586 1.6802562 1.7289609 1.8104403 1.8307154 1.8951322 1.9481923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 707.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 216.549 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 1.7 K= 0.04000 0.12000 0.40000 127 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522119 -3.5517560 -3.5448456 -3.5444002 -3.5426044 -3.5409407 -2.9731578 -2.9728274 -2.1773335 -2.1772125 -2.1767256 -2.1767121 -2.1758811 -2.1758445 -2.1758176 -2.1758021 -2.1747522 -2.1747311 -0.4777508 -0.4131852 0.0480754 0.0789742 0.1248646 0.1352917 0.1789637 0.2172213 0.2375258 0.2871046 0.3064096 0.3307503 0.3414595 0.3475783 0.3765903 0.4141919 0.4895784 0.5300804 0.7132928 0.7439837 0.8107439 0.8471767 0.8692155 0.9378882 0.9648009 0.9964444 1.0281230 1.0730982 1.1202678 1.2050919 1.2606046 1.3219138 1.3812238 1.4337171 1.4627668 1.5029807 1.5642588 1.5736200 1.5954419 1.6401380 1.6841829 1.7285712 1.7834552 1.8233045 1.8705574 1.9734392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1302.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 270.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.04000 0.12000 0.46667 128 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522127 -3.5517565 -3.5448456 -3.5443999 -3.5426039 -3.5409413 -2.9731574 -2.9728278 -2.1773525 -2.1772149 -2.1767304 -2.1767168 -2.1758757 -2.1758527 -2.1758239 -2.1757959 -2.1747575 -2.1747248 -0.4764743 -0.4151848 0.0556236 0.0738949 0.1249451 0.1348299 0.1789477 0.2184212 0.2381269 0.2881654 0.3129711 0.3259013 0.3414466 0.3478990 0.3690005 0.4154908 0.4848701 0.5260531 0.7221540 0.7434744 0.8118225 0.8436922 0.8705029 0.9545154 0.9669693 0.9922463 1.0151409 1.0655307 1.1269728 1.2177214 1.2466332 1.3069162 1.4193732 1.4394894 1.4807967 1.5060837 1.5298304 1.5478478 1.5972103 1.6577534 1.6720875 1.7483073 1.7699500 1.7981668 1.8674496 1.9750588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1153.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 245.665 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.16000 0.00000 129 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520735 -3.5514769 -3.5451289 -3.5445464 -3.5425561 -3.5409837 -2.9731486 -2.9728291 -2.1773170 -2.1772181 -2.1767347 -2.1767100 -2.1759036 -2.1758752 -2.1758308 -2.1757701 -2.1747608 -2.1747169 -0.4829681 -0.3931520 0.0117590 0.0985283 0.1187017 0.1427633 0.1835107 0.1854802 0.2270071 0.2771329 0.2932193 0.3233923 0.3365159 0.3373350 0.4117743 0.4801986 0.4873821 0.5661633 0.6847885 0.7203074 0.8045489 0.8457085 0.8673286 0.9031348 0.9414650 1.0157799 1.0764779 1.1216430 1.1250977 1.1593106 1.1801007 1.2665547 1.3812629 1.4460689 1.5058376 1.5145964 1.5225334 1.5527405 1.6671250 1.6965984 1.7005393 1.7816858 1.8212793 1.9377519 1.9537657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1236.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 442.876 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.16000 0.06667 130 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520733 -3.5514771 -3.5451292 -3.5445462 -3.5425563 -3.5409847 -2.9731485 -2.9728293 -2.1773121 -2.1772154 -2.1767404 -2.1767244 -2.1759012 -2.1758775 -2.1758367 -2.1757837 -2.1747691 -2.1747279 -0.4825574 -0.3939326 0.0132293 0.0979427 0.1187151 0.1424724 0.1834804 0.1863214 0.2273762 0.2772079 0.2935884 0.3234704 0.3366564 0.3373341 0.4121685 0.4657111 0.4983022 0.5643620 0.6796071 0.7258128 0.8073451 0.8462752 0.8687669 0.9031223 0.9422098 1.0175143 1.0762126 1.1068666 1.1280806 1.1446287 1.2057265 1.2698519 1.3857241 1.4400004 1.5033718 1.5093889 1.5280611 1.5444476 1.6582420 1.6877185 1.7446869 1.7802503 1.8189368 1.9194213 1.9434201 1.9816900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 469.177 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.16000 0.13333 131 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520729 -3.5514768 -3.5451285 -3.5445460 -3.5425555 -3.5409858 -2.9731479 -2.9728298 -2.1773024 -2.1772134 -2.1767377 -2.1767056 -2.1758986 -2.1758757 -2.1758183 -2.1757698 -2.1747800 -2.1747381 -0.4813612 -0.3961652 0.0174818 0.0961652 0.1188475 0.1416903 0.1834169 0.1886527 0.2284054 0.2774446 0.2947355 0.3236987 0.3370726 0.3373329 0.4133447 0.4467960 0.5055807 0.5598766 0.6724599 0.7350629 0.8141677 0.8485877 0.8727064 0.9028711 0.9449497 1.0228132 1.0664202 1.0877711 1.1207013 1.1428979 1.2412754 1.2779282 1.3968378 1.4263534 1.4826440 1.5079302 1.5217953 1.5573806 1.6319817 1.7232698 1.7678666 1.7921727 1.8164851 1.8839839 1.9189812 1.9339881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1440.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 472.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.16000 0.20000 132 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520729 -3.5514767 -3.5451286 -3.5445461 -3.5425536 -3.5409864 -2.9731471 -2.9728306 -2.1773004 -2.1771922 -2.1767323 -2.1767101 -2.1758874 -2.1758587 -2.1758204 -2.1757811 -2.1747559 -2.1747177 -0.4794949 -0.3995366 0.0240640 0.0931922 0.1192546 0.1406012 0.1833307 0.1919835 0.2298467 0.2778647 0.2967538 0.3239961 0.3373145 0.3377020 0.4151712 0.4277597 0.5042277 0.5540358 0.6717616 0.7423771 0.8197913 0.8547817 0.8786610 0.9018282 0.9503508 1.0303180 1.0412548 1.0791715 1.1097319 1.1523239 1.2741139 1.2875191 1.4013696 1.4148125 1.4634762 1.5086473 1.5167764 1.5851847 1.6163761 1.7434380 1.7521797 1.7779186 1.8425966 1.8695346 1.8895864 1.9051587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 462.197 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.052 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.16000 0.26667 133 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520730 -3.5514765 -3.5451285 -3.5445458 -3.5425539 -3.5409862 -2.9731461 -2.9728315 -2.1773030 -2.1771979 -2.1767298 -2.1767081 -2.1758934 -2.1758613 -2.1758102 -2.1757809 -2.1747545 -2.1747241 -0.4771697 -0.4035584 0.0322892 0.0890993 0.1199936 0.1394271 0.1832458 0.1956858 0.2314007 0.2784315 0.2997791 0.3241933 0.3373015 0.3384349 0.4090161 0.4182431 0.4961806 0.5469171 0.6795524 0.7471706 0.8204333 0.8612399 0.8894479 0.9004681 0.9566062 1.0150795 1.0395314 1.0727388 1.1007064 1.1656186 1.2788935 1.3159348 1.3749030 1.4275069 1.4600171 1.5125769 1.5270691 1.6054730 1.6146671 1.7176817 1.7249409 1.7462806 1.8379875 1.8528476 1.9039585 1.9223754 1.9911654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1188.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 432.015 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.16000 0.33333 134 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520730 -3.5514766 -3.5451283 -3.5445455 -3.5425540 -3.5409864 -2.9731452 -2.9728324 -2.1773005 -2.1771878 -2.1767281 -2.1767110 -2.1758913 -2.1758472 -2.1758160 -2.1757857 -2.1747472 -2.1747184 -0.4747172 -0.4076027 0.0413323 0.0840395 0.1209346 0.1383606 0.1831739 0.1991264 0.2327793 0.2790694 0.3039419 0.3239832 0.3372899 0.3391392 0.3929463 0.4210050 0.4858532 0.5391020 0.6933567 0.7499884 0.8180160 0.8594050 0.8992926 0.9095889 0.9573214 1.0026560 1.0328580 1.0800931 1.0929012 1.1790430 1.2646592 1.3439853 1.3539222 1.4447245 1.4764048 1.5126314 1.5533039 1.6000084 1.6234469 1.6791872 1.6856293 1.7231584 1.8017189 1.8546559 1.8961073 1.9670206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1028.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 208.696 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.04000 0.16000 0.40000 135 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520734 -3.5514766 -3.5451287 -3.5445456 -3.5425547 -3.5409865 -2.9731445 -2.9728331 -2.1773035 -2.1771992 -2.1767266 -2.1767163 -2.1758805 -2.1758370 -2.1758218 -2.1757978 -2.1747453 -2.1747251 -0.4726005 -0.4109437 0.0502411 0.0782751 0.1218206 0.1375621 0.1831228 0.2017555 0.2337769 0.2796287 0.3091120 0.3228439 0.3372701 0.3396680 0.3802121 0.4237464 0.4769056 0.5323599 0.7086816 0.7511651 0.8147292 0.8518484 0.9013294 0.9321536 0.9505977 0.9977068 1.0223460 1.0850082 1.0962958 1.1913245 1.2445416 1.3164133 1.3963867 1.4645850 1.5036641 1.5139088 1.5722435 1.5832279 1.6158223 1.6364166 1.6585440 1.7283617 1.7677359 1.8395465 1.8926100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1212.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 434.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.16000 0.46667 136 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520741 -3.5514768 -3.5451293 -3.5445461 -3.5425549 -3.5409863 -2.9731441 -2.9728335 -2.1773066 -2.1772142 -2.1767383 -2.1767156 -2.1758635 -2.1758430 -2.1758200 -2.1758063 -2.1747565 -2.1747230 -0.4713487 -0.4128588 0.0573701 0.0728820 0.1223617 0.1371385 0.1830936 0.2031715 0.2342906 0.2799583 0.3144249 0.3202678 0.3372543 0.3399274 0.3729649 0.4255140 0.4717570 0.5284658 0.7196802 0.7510464 0.8121228 0.8455310 0.9032707 0.9437287 0.9550875 0.9835822 1.0222565 1.0794719 1.1082750 1.2020953 1.2272594 1.2993603 1.4401068 1.4701654 1.5187498 1.5298872 1.5451550 1.5776526 1.6069092 1.6244271 1.6431305 1.7286030 1.7611906 1.8166650 1.8972589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1118.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 425.997 Mflops Seclr4(Backtransform (CPU)) : 0.010 580.307 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.3, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.20000 0.00000 137 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518764 -3.5511480 -3.5454634 -3.5447512 -3.5424939 -3.5410423 -2.9731319 -2.9728369 -2.1772984 -2.1772055 -2.1767495 -2.1767347 -2.1759223 -2.1758849 -2.1758530 -2.1757887 -2.1747571 -2.1747233 -0.4762704 -0.3918165 0.0198491 0.1000239 0.1099146 0.1452231 0.1669395 0.1889498 0.2233240 0.2786789 0.2899212 0.3171778 0.3291236 0.3320555 0.4196604 0.4644546 0.4732788 0.5656509 0.6979240 0.7154404 0.8043992 0.8684384 0.9064240 0.9174786 0.9537606 0.9885222 1.0482708 1.1138806 1.1249697 1.1381255 1.1601103 1.3050780 1.3530238 1.4561418 1.5016000 1.5297957 1.5453571 1.5566360 1.6935057 1.7115272 1.7298721 1.8257599 1.8320517 1.9725588 1.9905252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1171.290 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 430.039 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.20000 0.06667 138 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518758 -3.5511480 -3.5454637 -3.5447511 -3.5424941 -3.5410415 -2.9731317 -2.9728371 -2.1772981 -2.1772017 -2.1767486 -2.1767375 -2.1759141 -2.1758761 -2.1758592 -2.1757871 -2.1747545 -2.1747217 -0.4758726 -0.3925366 0.0210548 0.0989483 0.1104914 0.1449419 0.1679095 0.1889157 0.2236468 0.2781349 0.2907852 0.3172095 0.3292232 0.3320504 0.4201464 0.4518385 0.4839203 0.5638800 0.6865319 0.7259363 0.8068355 0.8683934 0.9056051 0.9201535 0.9532578 0.9911193 1.0465093 1.1037161 1.1214388 1.1266552 1.1879656 1.3061478 1.3591229 1.4502857 1.4960141 1.5248467 1.5412737 1.5612993 1.6895946 1.7084541 1.7633558 1.8174744 1.8313859 1.9558828 1.9601401 1.9983179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1159.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 269.540 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 0.04000 0.20000 0.13333 139 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518758 -3.5511480 -3.5454631 -3.5447508 -3.5424926 -3.5410433 -2.9731312 -2.9728376 -2.1772895 -2.1771846 -2.1767415 -2.1767294 -2.1758994 -2.1758707 -2.1758512 -2.1757891 -2.1747523 -2.1747220 -0.4747148 -0.3945996 0.0245373 0.0960682 0.1119688 0.1441933 0.1705631 0.1888300 0.2245416 0.2768622 0.2930438 0.3172845 0.3295102 0.3320360 0.4215588 0.4355528 0.4932434 0.5593954 0.6726755 0.7383632 0.8125916 0.8693345 0.9049402 0.9254773 0.9507281 0.9998011 1.0399002 1.0786366 1.1155843 1.1297490 1.2266591 1.3073686 1.3756084 1.4373549 1.4716534 1.5216216 1.5426988 1.5671337 1.6733560 1.7425494 1.7965826 1.8044926 1.8276482 1.9175604 1.9194818 1.9623628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 213.388 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.04000 0.20000 0.20000 140 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518754 -3.5511479 -3.5454630 -3.5447505 -3.5424915 -3.5410442 -2.9731304 -2.9728383 -2.1772892 -2.1771866 -2.1767418 -2.1767208 -2.1759013 -2.1758622 -2.1758337 -2.1757770 -2.1747589 -2.1747298 -0.4729081 -0.3977231 0.0299170 0.0919176 0.1140273 0.1431909 0.1743019 0.1887155 0.2257947 0.2753934 0.2962082 0.3173562 0.3299431 0.3320128 0.4195324 0.4243243 0.4948160 0.5538602 0.6659429 0.7468387 0.8166165 0.8747852 0.9039824 0.9298538 0.9467478 1.0138996 1.0299714 1.0576058 1.1088851 1.1400608 1.2639289 1.3052045 1.3961046 1.4154547 1.4624179 1.5031468 1.5604936 1.5774431 1.6631607 1.7671109 1.7710089 1.7925791 1.8473214 1.8772496 1.9052470 1.9360636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 204.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.052 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.04000 0.20000 0.26667 141 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518754 -3.5511475 -3.5454625 -3.5447502 -3.5424917 -3.5410439 -2.9731296 -2.9728391 -2.1772662 -2.1771746 -2.1767440 -2.1767234 -2.1758984 -2.1758491 -2.1758291 -2.1757843 -2.1747494 -2.1747160 -0.4706564 -0.4014629 0.0366463 0.0868762 0.1164187 0.1421242 0.1784306 0.1885952 0.2271376 0.2740340 0.3000060 0.3173567 0.3304482 0.3319972 0.4058049 0.4271945 0.4884191 0.5477305 0.6693184 0.7519778 0.8141886 0.8870798 0.8982041 0.9308866 0.9467829 1.0198686 1.0246322 1.0510123 1.1018263 1.1540473 1.2743750 1.3195802 1.3784984 1.4254495 1.4712863 1.5021715 1.5655598 1.5976503 1.6553720 1.7298503 1.7446486 1.7710403 1.8237067 1.8775771 1.9211144 1.9424152 1.9910492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1131.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 295.425 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.2 K= 0.04000 0.20000 0.33333 142 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518763 -3.5511478 -3.5454625 -3.5447504 -3.5424917 -3.5410444 -2.9731287 -2.9728399 -2.1772703 -2.1771856 -2.1767444 -2.1767191 -2.1759005 -2.1758427 -2.1758303 -2.1757862 -2.1747475 -2.1747128 -0.4682802 -0.4052399 0.0441052 0.0811921 0.1188210 0.1411697 0.1822707 0.1884961 0.2283224 0.2729503 0.3041870 0.3171373 0.3309459 0.3319748 0.3942283 0.4307021 0.4779409 0.5409562 0.6816150 0.7546856 0.8056500 0.8858157 0.9039788 0.9331508 0.9490372 1.0086671 1.0219238 1.0688540 1.0960976 1.1678650 1.2528067 1.3449960 1.3599060 1.4483555 1.4910574 1.5221602 1.5676841 1.6038254 1.6507876 1.6827066 1.7154305 1.7359781 1.7828563 1.8915877 1.9132291 1.9801764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 962.312 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 247.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.733 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.20000 0.40000 143 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518758 -3.5511475 -3.5454626 -3.5447505 -3.5424923 -3.5410438 -2.9731280 -2.9728406 -2.1772741 -2.1771918 -2.1767409 -2.1767118 -2.1758682 -2.1758332 -2.1758141 -2.1757902 -2.1747412 -2.1747176 -0.4662275 -0.4083717 0.0516644 0.0750972 0.1208179 0.1404552 0.1852265 0.1884277 0.2291733 0.2722215 0.3083465 0.3164843 0.3313458 0.3319638 0.3857356 0.4341054 0.4678794 0.5348454 0.6986988 0.7549437 0.7937431 0.8739397 0.9210650 0.9380101 0.9489493 0.9908855 1.0284130 1.0806264 1.1008473 1.1794131 1.2274341 1.3156810 1.4042534 1.4725584 1.5110861 1.5521769 1.5713967 1.5848220 1.6346068 1.6528751 1.6765454 1.7252004 1.7516219 1.8724546 1.9223686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1188.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 335.447 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.6, HORB = 0.0, DIAG = 1.1 K= 0.04000 0.20000 0.46667 144 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518763 -3.5511477 -3.5454631 -3.5447504 -3.5424927 -3.5410443 -2.9731277 -2.9728409 -2.1772741 -2.1771949 -2.1767418 -2.1767166 -2.1758670 -2.1758426 -2.1758225 -2.1758029 -2.1747452 -2.1747209 -0.4650125 -0.4101722 0.0582895 0.0692924 0.1219590 0.1400711 0.1868341 0.1883874 0.2296068 0.2718637 0.3117514 0.3152221 0.3315639 0.3319635 0.3811548 0.4364322 0.4616682 0.5312005 0.7138213 0.7522185 0.7842130 0.8672461 0.9339980 0.9443512 0.9464946 0.9759291 1.0357650 1.0779833 1.1148871 1.1878166 1.2084758 1.2968405 1.4498961 1.4860907 1.5088760 1.5704098 1.5748680 1.5886306 1.6053000 1.6340310 1.6519959 1.7077634 1.7546957 1.8538940 1.9282455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 661.113 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 144.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 2.4 K= 0.04000 0.24000 0.00000 145 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5516222 -3.5507735 -3.5458427 -3.5450112 -3.5424196 -3.5411113 -2.9731124 -2.9728467 -2.1772327 -2.1771658 -2.1767438 -2.1767411 -2.1759323 -2.1758662 -2.1758473 -2.1757878 -2.1747437 -2.1747056 -0.4684160 -0.3907057 0.0291058 0.0984314 0.1005402 0.1482547 0.1513230 0.1954368 0.2189116 0.2802956 0.2855095 0.3124005 0.3212694 0.3257809 0.4288057 0.4444530 0.4626353 0.5642941 0.7102002 0.7142498 0.8061223 0.8875850 0.9202431 0.9533723 0.9549177 0.9769150 1.0195893 1.1059856 1.1152710 1.1419660 1.1439488 1.3183606 1.3344603 1.4722781 1.4746139 1.5514169 1.5610892 1.6002875 1.7181086 1.7340575 1.7651520 1.8362891 1.8697138 1.9772787 1.9789207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1461.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 707.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 136.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 2.5 K= 0.04000 0.24000 0.06667 146 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516222 -3.5507743 -3.5458425 -3.5450111 -3.5424194 -3.5411110 -2.9731123 -2.9728468 -2.1772446 -2.1771795 -2.1767578 -2.1767412 -2.1759242 -2.1758673 -2.1758663 -2.1757807 -2.1747483 -2.1746959 -0.4680364 -0.3913515 0.0298884 0.0957215 0.1029961 0.1478516 0.1524849 0.1953938 0.2191861 0.2784903 0.2874597 0.3123980 0.3213398 0.3257708 0.4293103 0.4358588 0.4708451 0.5626491 0.6916026 0.7304202 0.8084481 0.8849723 0.9199220 0.9550978 0.9582129 0.9765347 1.0184368 1.0953796 1.1079647 1.1397920 1.1690660 1.3216718 1.3358996 1.4676057 1.4768609 1.5318135 1.5636792 1.6066403 1.7176816 1.7399660 1.7844799 1.8233534 1.8679060 1.9515871 1.9686798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1112.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 470.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.24000 0.13333 147 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516231 -3.5507750 -3.5458425 -3.5450107 -3.5424186 -3.5411127 -2.9731118 -2.9728473 -2.1772510 -2.1771851 -2.1767660 -2.1767455 -2.1759133 -2.1758687 -2.1758552 -2.1757909 -2.1747473 -2.1747062 -0.4669319 -0.3932049 0.0321551 0.0915470 0.1065114 0.1470934 0.1553272 0.1952816 0.2199394 0.2754852 0.2908851 0.3123651 0.3215459 0.3257439 0.4226185 0.4311507 0.4816571 0.5583394 0.6728573 0.7433764 0.8134262 0.8805945 0.9202256 0.9483074 0.9647597 0.9868691 1.0149220 1.0728399 1.1141263 1.1343315 1.2067737 1.3211235 1.3483425 1.4543963 1.4728042 1.5210180 1.5521037 1.6172093 1.7172249 1.7639981 1.7897158 1.8224355 1.8586539 1.9139007 1.9442031 1.9976582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1315.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 480.965 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.759 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.24000 0.20000 148 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516231 -3.5507747 -3.5458426 -3.5450109 -3.5424178 -3.5411139 -2.9731111 -2.9728479 -2.1772500 -2.1771819 -2.1767627 -2.1767477 -2.1759143 -2.1758736 -2.1758624 -2.1757977 -2.1747601 -2.1747210 -0.4652084 -0.3960208 0.0356863 0.0866187 0.1105711 0.1462229 0.1591349 0.1951330 0.2209908 0.2725066 0.2945316 0.3122954 0.3218530 0.3257056 0.4109191 0.4337530 0.4869613 0.5529827 0.6603790 0.7512756 0.8151779 0.8797227 0.9222487 0.9318352 0.9718781 1.0075919 1.0096933 1.0587282 1.1186224 1.1328921 1.2434350 1.3128205 1.3722824 1.4224236 1.4842334 1.5032453 1.5617430 1.6219344 1.7131990 1.7508043 1.7927198 1.8236693 1.8493128 1.8902735 1.9317430 1.9752713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1153.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 249.865 Mflops Seclr4(Backtransform (CPU)) : 0.010 590.865 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.24000 0.26667 149 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516226 -3.5507744 -3.5458427 -3.5450109 -3.5424178 -3.5411138 -2.9731103 -2.9728487 -2.1772636 -2.1771804 -2.1767558 -2.1767322 -2.1759082 -2.1758519 -2.1758443 -2.1757831 -2.1747559 -2.1747217 -0.4630599 -0.3994073 0.0401929 0.0811247 0.1149700 0.1453321 0.1632791 0.1949893 0.2221237 0.2698167 0.2980488 0.3121664 0.3222265 0.3256624 0.4017863 0.4371712 0.4839007 0.5477451 0.6580997 0.7554834 0.8086821 0.8834645 0.9086134 0.9333988 0.9775102 1.0012551 1.0292517 1.0585289 1.1115896 1.1448508 1.2589176 1.3175147 1.3846781 1.4049320 1.4890122 1.5072331 1.5784856 1.6213805 1.7064576 1.7122643 1.7695899 1.8008198 1.8265419 1.8998315 1.9516609 1.9668763 1.9942189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1013.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.040 93.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 3.3 K= 0.04000 0.24000 0.33333 150 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516221 -3.5507738 -3.5458425 -3.5450110 -3.5424175 -3.5411131 -2.9731096 -2.9728494 -2.1772603 -2.1771774 -2.1767516 -2.1767223 -2.1758876 -2.1758440 -2.1758222 -2.1757846 -2.1747461 -2.1747061 -0.4607914 -0.4028444 0.0453849 0.0752719 0.1192004 0.1445336 0.1671327 0.1948709 0.2231160 0.2675963 0.3011158 0.3119671 0.3225933 0.3256461 0.3958558 0.4409958 0.4744637 0.5423263 0.6668939 0.7564384 0.7949774 0.8831393 0.8994323 0.9424945 0.9749104 0.9994995 1.0403805 1.0760752 1.1038818 1.1588639 1.2395701 1.3446406 1.3602058 1.4320459 1.4955015 1.5324847 1.5834455 1.6177556 1.6731429 1.7017506 1.7388068 1.7563673 1.7946068 1.9311870 1.9346952 1.9888800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 934.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 210.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.04000 0.24000 0.40000 151 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516226 -3.5507742 -3.5458431 -3.5450111 -3.5424187 -3.5411135 -2.9731090 -2.9728499 -2.1772626 -2.1771918 -2.1767500 -2.1767192 -2.1758869 -2.1758550 -2.1758145 -2.1757930 -2.1747444 -2.1747164 -0.4588304 -0.4057090 0.0510132 0.0692369 0.1225764 0.1439297 0.1701082 0.1947872 0.2238220 0.2660035 0.3033716 0.3117353 0.3228837 0.3256547 0.3930570 0.4446974 0.4635027 0.5371986 0.6838783 0.7511902 0.7806147 0.8741438 0.9054607 0.9485643 0.9662147 1.0036780 1.0504306 1.0864130 1.1096398 1.1708268 1.2125896 1.3190164 1.3987397 1.4590628 1.5108266 1.5471512 1.5835242 1.6107200 1.6359755 1.6978648 1.7094190 1.7300857 1.7673085 1.9077675 1.9520749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 429.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.24000 0.46667 152 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516225 -3.5507742 -3.5458432 -3.5450114 -3.5424192 -3.5411133 -2.9731086 -2.9728503 -2.1772624 -2.1771919 -2.1767524 -2.1767208 -2.1758732 -2.1758590 -2.1758178 -2.1758081 -2.1747446 -2.1747177 -0.4576687 -0.4073616 0.0568364 0.0632221 0.1244637 0.1436057 0.1717364 0.1947440 0.2241832 0.2651745 0.3045601 0.3115716 0.3230423 0.3256729 0.3923617 0.4477857 0.4555040 0.5339991 0.7035189 0.7364485 0.7743514 0.8687898 0.9122058 0.9472709 0.9627852 1.0066128 1.0608169 1.0815271 1.1258368 1.1786297 1.1921696 1.2989018 1.4423073 1.4756643 1.5023796 1.5572397 1.5812748 1.6054675 1.6277465 1.6647761 1.7039737 1.7179040 1.7620468 1.8905381 1.9576376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1123.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 394.308 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.04000 0.28000 0.00000 153 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513175 -3.5503626 -3.5462619 -3.5453239 -3.5423351 -3.5411914 -2.9730908 -2.9728584 -2.1772326 -2.1771794 -2.1767820 -2.1767733 -2.1759561 -2.1758921 -2.1758438 -2.1757825 -2.1747433 -2.1746991 -0.4596210 -0.3901196 0.0386945 0.0909766 0.0918022 0.1424322 0.1518439 0.2028537 0.2138482 0.2809537 0.2818293 0.3074512 0.3134771 0.3186704 0.4277188 0.4385360 0.4502411 0.5616500 0.7171965 0.7217875 0.8094703 0.9080253 0.9129913 0.9423301 0.9740117 0.9820288 1.0103811 1.0970593 1.1017805 1.1343629 1.1748332 1.2818691 1.3462246 1.4485147 1.5064333 1.5762133 1.5806929 1.6408775 1.7375591 1.7671701 1.8001393 1.8328628 1.8955810 1.9392221 1.9509202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1021.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 218.740 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.04000 0.28000 0.06667 154 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513176 -3.5503622 -3.5462621 -3.5453238 -3.5423348 -3.5411910 -2.9730907 -2.9728586 -2.1772369 -2.1771735 -2.1767775 -2.1767707 -2.1759347 -2.1758756 -2.1758622 -2.1757949 -2.1747271 -2.1746988 -0.4592664 -0.3906777 0.0387674 0.0874799 0.0956718 0.1432525 0.1517348 0.2027939 0.2140792 0.2774090 0.2852810 0.3074282 0.3135373 0.3186567 0.4211688 0.4395258 0.4573271 0.5602579 0.6975914 0.7372583 0.8117966 0.8984295 0.9146100 0.9492550 0.9673257 0.9889133 1.0101288 1.0850371 1.1047477 1.1529695 1.1725033 1.2881024 1.3423250 1.4527502 1.5035488 1.5487929 1.5880625 1.6496846 1.7434060 1.7764662 1.7991939 1.8221257 1.8934063 1.9371803 1.9453732 1.9945614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 967.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 228.251 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.04000 0.28000 0.13333 155 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513172 -3.5503621 -3.5462621 -3.5453234 -3.5423345 -3.5411924 -2.9730903 -2.9728589 -2.1772371 -2.1771671 -2.1767744 -2.1767555 -2.1759204 -2.1758772 -2.1758487 -2.1757991 -2.1747360 -2.1747007 -0.4582340 -0.3922827 0.0390945 0.0831803 0.1010411 0.1453836 0.1515310 0.2026553 0.2147118 0.2735062 0.2888635 0.3073245 0.3137028 0.3186173 0.4112399 0.4414498 0.4692336 0.5564653 0.6757271 0.7486653 0.8160005 0.8851775 0.9178271 0.9362558 0.9844023 0.9906902 1.0135513 1.0723314 1.1116842 1.1658260 1.1862077 1.3047308 1.3334551 1.4542044 1.4954547 1.5297389 1.5728177 1.6673552 1.7583732 1.7704173 1.7872711 1.8353197 1.8811054 1.9167575 1.9457266 1.9769720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 967.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 218.181 Mflops Seclr4(Backtransform (CPU)) : 0.020 298.379 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.04000 0.28000 0.20000 156 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513171 -3.5503622 -3.5462619 -3.5453234 -3.5423337 -3.5411931 -2.9730897 -2.9728595 -2.1772252 -2.1771665 -2.1767675 -2.1767496 -2.1759201 -2.1758896 -2.1758542 -2.1758050 -2.1747428 -2.1747120 -0.4566233 -0.3947313 0.0399198 0.0782124 0.1075750 0.1477373 0.1518208 0.2024809 0.2155760 0.2697703 0.2919655 0.3071446 0.3139484 0.3185720 0.4033913 0.4442849 0.4783533 0.5514345 0.6581596 0.7547500 0.8151133 0.8756974 0.9126740 0.9288445 0.9805933 1.0127960 1.0232303 1.0676289 1.1226807 1.1560774 1.2197559 1.3135839 1.3393445 1.4305343 1.4983882 1.5205740 1.5685345 1.6720713 1.7340816 1.7598834 1.8012035 1.8380663 1.8644282 1.9158184 1.9444678 1.9755480 1.9955493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1085.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 268.002 Mflops Seclr4(Backtransform (CPU)) : 0.100 57.792 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.8, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.28000 0.26667 157 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513172 -3.5503620 -3.5462614 -3.5453229 -3.5423333 -3.5411933 -2.9730890 -2.9728601 -2.1772316 -2.1771581 -2.1767668 -2.1767445 -2.1759051 -2.1758784 -2.1758281 -2.1757912 -2.1747363 -2.1747043 -0.4546156 -0.3976920 0.0414660 0.0727585 0.1146465 0.1485239 0.1538747 0.2023221 0.2164928 0.2663722 0.2943246 0.3068987 0.3142358 0.3185443 0.3990514 0.4478147 0.4803205 0.5467519 0.6494359 0.7566988 0.8045401 0.8708197 0.8959490 0.9400805 0.9695218 1.0299876 1.0430832 1.0727210 1.1345922 1.1461309 1.2388119 1.3136416 1.3695643 1.3987547 1.4856318 1.5422366 1.5703500 1.6581717 1.7103118 1.7456406 1.7892181 1.8093130 1.8696466 1.9211601 1.9522777 1.9656988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1264.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 409.375 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.28000 0.33333 158 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513167 -3.5503620 -3.5462612 -3.5453231 -3.5423332 -3.5411929 -2.9730883 -2.9728608 -2.1772364 -2.1771600 -2.1767616 -2.1767425 -2.1758934 -2.1758651 -2.1758245 -2.1757875 -2.1747379 -2.1747038 -0.4524957 -0.4007151 0.0438476 0.0671192 0.1212938 0.1482719 0.1567179 0.2021991 0.2172915 0.2635158 0.2957687 0.3066540 0.3145076 0.3185432 0.3986676 0.4514508 0.4742882 0.5427302 0.6525066 0.7527864 0.7888037 0.8671469 0.8873969 0.9430278 0.9676252 1.0416344 1.0608696 1.0908822 1.1295063 1.1531061 1.2277553 1.3348574 1.3659187 1.4080640 1.4818066 1.5592734 1.5718001 1.6351656 1.6926393 1.7273712 1.7707021 1.7801959 1.8462714 1.9374141 1.9488370 1.9747077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1069.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 222.757 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.04000 0.28000 0.40000 159 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513166 -3.5503617 -3.5462617 -3.5453234 -3.5423334 -3.5411928 -2.9730877 -2.9728613 -2.1772378 -2.1771655 -2.1767625 -2.1767304 -2.1758906 -2.1758674 -2.1758084 -2.1757919 -2.1747379 -2.1746962 -0.4506621 -0.4032491 0.0470506 0.0616030 0.1264827 0.1479210 0.1590446 0.2021203 0.2178565 0.2614316 0.2963810 0.3064907 0.3147127 0.3185700 0.4015904 0.4537495 0.4649839 0.5389777 0.6664915 0.7372929 0.7789318 0.8626071 0.8876191 0.9335560 0.9761351 1.0529873 1.0745722 1.1119677 1.1194523 1.1661234 1.2036402 1.3250067 1.3823044 1.4425854 1.4877311 1.5380924 1.5900798 1.6125861 1.6716724 1.7173861 1.7609069 1.7664722 1.8136704 1.9245124 1.9542583 1.9767725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 775.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 202.407 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.04000 0.28000 0.46667 160 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513166 -3.5503620 -3.5462619 -3.5453237 -3.5423352 -3.5411929 -2.9730875 -2.9728615 -2.1772397 -2.1771707 -2.1767619 -2.1767214 -2.1759108 -2.1758752 -2.1758079 -2.1758006 -2.1747432 -2.1747259 -0.4495753 -0.4047177 0.0507792 0.0566780 0.1293273 0.1477164 0.1603195 0.2020816 0.2181450 0.2603226 0.2965183 0.3064266 0.3148198 0.3185971 0.4052083 0.4515910 0.4609080 0.5364868 0.6876846 0.7133751 0.7761712 0.8596937 0.8907004 0.9255176 0.9816278 1.0606210 1.0881017 1.1064323 1.1296558 1.1754579 1.1847574 1.3048037 1.4197565 1.4543322 1.4932055 1.5348700 1.5665664 1.6073201 1.6702070 1.7075602 1.7587033 1.7657642 1.7912773 1.9136671 1.9495973 1.9751138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 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) 58 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1498.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 702.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 186.133 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 2.0 K= 0.04000 0.32000 0.00000 161 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509644 -3.5499175 -3.5467138 -3.5456835 -3.5422418 -3.5412804 -2.9730676 -2.9728723 -2.1772356 -2.1771735 -2.1767901 -2.1767777 -2.1759591 -2.1759044 -2.1758332 -2.1757879 -2.1747388 -2.1747058 -0.4501516 -0.3903810 0.0465756 0.0786913 0.0861417 0.1398162 0.1559761 0.2082510 0.2110847 0.2767698 0.2831340 0.3010537 0.3066182 0.3110297 0.4143999 0.4342978 0.4523258 0.5572977 0.7235754 0.7325298 0.8144850 0.8994622 0.9297782 0.9368803 0.9603172 0.9638014 1.0260248 1.0840558 1.1201876 1.1346960 1.2167820 1.2482150 1.3448897 1.4274559 1.5546029 1.6008824 1.6037482 1.6744288 1.7493199 1.8069302 1.8114683 1.8364036 1.8427547 1.9074824 1.9568055 1.9846715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 721.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 295.246 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.759 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.32000 0.06667 162 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509646 -3.5499177 -3.5467135 -3.5456830 -3.5422407 -3.5412799 -2.9730675 -2.9728724 -2.1772389 -2.1771768 -2.1767850 -2.1767698 -2.1759382 -2.1758868 -2.1758506 -2.1757898 -2.1747262 -2.1747032 -0.4498296 -0.3908397 0.0455327 0.0767020 0.0895235 0.1405959 0.1558520 0.2083450 0.2111195 0.2748947 0.2846278 0.3010222 0.3066604 0.3110126 0.4095029 0.4405935 0.4536130 0.5562540 0.7058286 0.7444061 0.8166186 0.8949668 0.9160578 0.9416122 0.9633625 0.9690677 1.0311787 1.0798453 1.1226636 1.1450538 1.2161072 1.2539155 1.3400255 1.4327774 1.5440990 1.5767886 1.6128586 1.6846344 1.7634196 1.7861506 1.8145712 1.8305214 1.8467390 1.9213606 1.9416289 1.9856819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1528.140 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 818.646 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.990 76.598 Mflops Seclr4(Backtransform (CPU)) : 0.100 59.927 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 4.4 K= 0.04000 0.32000 0.13333 163 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509646 -3.5499182 -3.5467141 -3.5456833 -3.5422417 -3.5412814 -2.9730671 -2.9728727 -2.1772396 -2.1771757 -2.1767966 -2.1767749 -2.1759397 -2.1758975 -2.1758557 -2.1758135 -2.1747407 -2.1747135 -0.4488937 -0.3921623 0.0431971 0.0728417 0.0968577 0.1426798 0.1555228 0.2085956 0.2112100 0.2713590 0.2869608 0.3008722 0.3067567 0.3109670 0.4026324 0.4493342 0.4593390 0.5533013 0.6821925 0.7530644 0.8194123 0.8797390 0.9095365 0.9288622 0.9645245 0.9930293 1.0438388 1.0749756 1.1270685 1.1693963 1.2123774 1.2719284 1.3289003 1.4416137 1.5141699 1.5644009 1.5991784 1.7076012 1.7505179 1.7883724 1.8052866 1.8295009 1.8589441 1.9147991 1.9504275 1.9720461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 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) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 927.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.500 197.818 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.04000 0.32000 0.20000 164 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509638 -3.5499177 -3.5467139 -3.5456828 -3.5422406 -3.5412816 -2.9730666 -2.9728731 -2.1772261 -2.1771618 -2.1767861 -2.1767580 -2.1759253 -2.1758933 -2.1758394 -2.1758039 -2.1747406 -2.1747153 -0.4474334 -0.3941890 0.0408986 0.0680782 0.1059888 0.1454578 0.1550820 0.2089597 0.2113476 0.2675730 0.2887505 0.3005742 0.3069199 0.3109291 0.3986514 0.4541364 0.4694396 0.5490595 0.6605802 0.7563257 0.8153235 0.8645551 0.8938633 0.9363212 0.9545698 1.0240270 1.0592497 1.0757513 1.1335575 1.1935118 1.2083855 1.3006344 1.3168851 1.4353818 1.4927293 1.5494990 1.5955865 1.6889577 1.7464373 1.7777652 1.8094043 1.8367496 1.8720140 1.9113918 1.9373722 1.9792503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 487.236 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.32000 0.26667 165 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509641 -3.5499175 -3.5467136 -3.5456822 -3.5422403 -3.5412822 -2.9730660 -2.9728737 -2.1772239 -2.1771496 -2.1767842 -2.1767444 -2.1759178 -2.1759022 -2.1758227 -2.1757992 -2.1747287 -2.1747067 -0.4456145 -0.3966552 0.0394677 0.0628134 0.1155974 0.1482160 0.1546615 0.2093676 0.2114887 0.2639726 0.2896294 0.3001416 0.3071087 0.3109218 0.3987527 0.4578656 0.4764950 0.5448340 0.6456339 0.7540369 0.8015765 0.8555132 0.8806118 0.9352591 0.9593256 1.0491505 1.0782744 1.0836170 1.1422621 1.1904751 1.2215092 1.3109010 1.3366091 1.4097318 1.4793801 1.5509211 1.5880451 1.6578491 1.7375324 1.7609100 1.8142402 1.8416313 1.8733249 1.8961269 1.9444902 1.9744716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1028.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 364.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.04000 0.32000 0.33333 166 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509640 -3.5499172 -3.5467135 -3.5456820 -3.5422399 -3.5412822 -2.9730654 -2.9728742 -2.1772168 -2.1771497 -2.1767760 -2.1767440 -2.1759045 -2.1758920 -2.1758098 -2.1757885 -2.1747318 -2.1746933 -0.4436948 -0.3991911 0.0392330 0.0575102 0.1245018 0.1503442 0.1544127 0.2097565 0.2115969 0.2608742 0.2896367 0.2997146 0.3072868 0.3109482 0.4030612 0.4605242 0.4765815 0.5418240 0.6415365 0.7419799 0.7878988 0.8513242 0.8732367 0.9219623 0.9768130 1.0654728 1.0948214 1.1038653 1.1527523 1.1792873 1.2209104 1.3220416 1.3689315 1.3871495 1.4702271 1.5499826 1.5789203 1.6304962 1.7253223 1.7503468 1.8116598 1.8308833 1.8716159 1.8819292 1.9356948 1.9800377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 934.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.620 176.890 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.9 K= 0.04000 0.32000 0.40000 167 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509629 -3.5499169 -3.5467138 -3.5456828 -3.5422405 -3.5412813 -2.9730650 -2.9728746 -2.1772153 -2.1771476 -2.1767700 -2.1767340 -2.1758993 -2.1758873 -2.1758087 -2.1757918 -2.1747312 -2.1746915 -0.4420347 -0.4013311 0.0401720 0.0526659 0.1315284 0.1516027 0.1543008 0.2100691 0.2116472 0.2585725 0.2891524 0.2994256 0.3074231 0.3109809 0.4106897 0.4586421 0.4735422 0.5396571 0.6497997 0.7191918 0.7819135 0.8490098 0.8711043 0.9096961 0.9906638 1.0812741 1.1052340 1.1260563 1.1633796 1.1684786 1.2063629 1.3301386 1.3654234 1.4195720 1.4644429 1.5322612 1.5714049 1.6093438 1.7135786 1.7503862 1.8117699 1.8225112 1.8662667 1.8713442 1.9076868 1.9694980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 953.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 268.203 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.32000 0.46667 168 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509632 -3.5499172 -3.5467142 -3.5456831 -3.5422422 -3.5412817 -2.9730648 -2.9728748 -2.1772327 -2.1771443 -2.1767780 -2.1767334 -2.1759300 -2.1758912 -2.1758109 -2.1758009 -2.1747433 -2.1747267 -0.4410503 -0.4025774 0.0417116 0.0491133 0.1354905 0.1522711 0.1540730 0.2102538 0.2116491 0.2573418 0.2887131 0.2992940 0.3074928 0.3110024 0.4185126 0.4517444 0.4731996 0.5381767 0.6677741 0.6931635 0.7802075 0.8477397 0.8719207 0.9017610 0.9976728 1.0956982 1.1120396 1.1374181 1.1580203 1.1686803 1.1994460 1.3136844 1.3931037 1.4282079 1.4722101 1.5291180 1.5414072 1.6015630 1.7080800 1.7563286 1.8135247 1.8260750 1.8442401 1.8718758 1.8961799 1.9469826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 918.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 269.540 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.36000 0.00000 169 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505689 -3.5494478 -3.5471905 -3.5460824 -3.5421398 -3.5413772 -2.9730433 -2.9728881 -2.1772263 -2.1771667 -2.1767923 -2.1767632 -2.1759185 -2.1759013 -2.1758235 -2.1757863 -2.1747077 -2.1747021 -0.4403254 -0.3918031 0.0491862 0.0656299 0.0874574 0.1394717 0.1606206 0.2022529 0.2199983 0.2730716 0.2840902 0.2934449 0.3007865 0.3032644 0.4044985 0.4217032 0.4647077 0.5509127 0.7320689 0.7420005 0.8214350 0.8871261 0.9319813 0.9367892 0.9497399 0.9522597 1.0195189 1.0769879 1.1218234 1.1850109 1.2050398 1.2722725 1.3388364 1.4155363 1.6033862 1.6198188 1.6374471 1.7008521 1.7471027 1.7557354 1.7968508 1.8449899 1.8457158 1.8949984 1.9428817 1.9564015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 958.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 190.778 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.4, HORB = 0.0, DIAG = 1.8 K= 0.04000 0.36000 0.06667 170 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505686 -3.5494478 -3.5471902 -3.5460830 -3.5421402 -3.5413776 -2.9730432 -2.9728882 -2.1772132 -2.1771669 -2.1767860 -2.1767619 -2.1759343 -2.1759000 -2.1758358 -2.1757903 -2.1747240 -2.1746996 -0.4400466 -0.3921535 0.0471885 0.0645427 0.0906952 0.1402897 0.1605157 0.2023625 0.2199672 0.2720026 0.2844179 0.2934297 0.3007890 0.3032504 0.4011519 0.4278469 0.4655114 0.5502546 0.7161337 0.7505307 0.8226535 0.8840731 0.9118447 0.9349024 0.9482246 0.9729887 1.0286385 1.0758621 1.1273182 1.1858743 1.2132492 1.2710355 1.3351432 1.4199856 1.5727865 1.6213374 1.6370050 1.7098433 1.7525740 1.7659168 1.7716236 1.8315563 1.8650759 1.9078618 1.9285019 1.9830722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 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) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1107.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 270.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.8, HORB = 0.0, DIAG = 1.3 K= 0.04000 0.36000 0.13333 171 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505692 -3.5494473 -3.5471908 -3.5460832 -3.5421395 -3.5413772 -2.9730430 -2.9728885 -2.1772141 -2.1771650 -2.1767945 -2.1767614 -2.1759320 -2.1759016 -2.1758315 -2.1758118 -2.1747264 -2.1747007 -0.4392357 -0.3931672 0.0428532 0.0615021 0.0986666 0.1424700 0.1602286 0.2026671 0.2198826 0.2693718 0.2849591 0.2932753 0.3008009 0.3032226 0.3973999 0.4395817 0.4679879 0.5483229 0.6919835 0.7556658 0.8227575 0.8690000 0.8938541 0.9345934 0.9411124 1.0052628 1.0484469 1.0748285 1.1401971 1.1906260 1.2346362 1.2676099 1.3267374 1.4291614 1.5314517 1.5964602 1.6337356 1.7175327 1.7411442 1.7625683 1.7925534 1.8090321 1.8784395 1.9245636 1.9483694 1.9942583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1384.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 484.033 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.36000 0.20000 172 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505690 -3.5494475 -3.5471908 -3.5460832 -3.5421401 -3.5413777 -2.9730426 -2.9728888 -2.1772135 -2.1771640 -2.1767920 -2.1767616 -2.1759297 -2.1759043 -2.1758351 -2.1758054 -2.1747282 -2.1747031 -0.4379724 -0.3947290 0.0384285 0.0571111 0.1087713 0.1453702 0.1598131 0.2031206 0.2197532 0.2660643 0.2851153 0.2927822 0.3008321 0.3032118 0.3971359 0.4514855 0.4723884 0.5453340 0.6675801 0.7548350 0.8151740 0.8511037 0.8789061 0.9276746 0.9500955 1.0372037 1.0707859 1.0781843 1.1536974 1.2012206 1.2577296 1.2693057 1.3181164 1.4328962 1.4962894 1.5681292 1.6203393 1.6847879 1.7480973 1.7674888 1.7865041 1.8264746 1.8941155 1.9361420 1.9454889 1.9977853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1011.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 231.818 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.04000 0.36000 0.26667 173 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505693 -3.5494478 -3.5471907 -3.5460828 -3.5421399 -3.5413786 -2.9730421 -2.9728893 -2.1772133 -2.1771591 -2.1767957 -2.1767724 -2.1759372 -2.1759153 -2.1758240 -2.1757976 -2.1747272 -2.1747005 -0.4364010 -0.3966429 0.0350136 0.0520906 0.1193099 0.1482552 0.1593339 0.2036414 0.2195932 0.2626777 0.2846778 0.2920087 0.3008901 0.3032343 0.4010876 0.4601660 0.4784311 0.5419849 0.6474471 0.7458466 0.8005468 0.8419253 0.8676479 0.9130079 0.9709141 1.0591748 1.0902741 1.0965987 1.1634305 1.2147374 1.2532998 1.2972165 1.3185993 1.4198748 1.4723945 1.5548093 1.5892546 1.6555848 1.7472699 1.7604547 1.7999585 1.8395632 1.8915526 1.9139321 1.9579633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1059.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 319.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.04000 0.36000 0.33333 174 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505683 -3.5494478 -3.5471913 -3.5460829 -3.5421399 -3.5413788 -2.9730416 -2.9728897 -2.1772162 -2.1771513 -2.1767968 -2.1767589 -2.1759405 -2.1759143 -2.1758126 -2.1757973 -2.1747309 -2.1746944 -0.4347451 -0.3986272 0.0329961 0.0471052 0.1290842 0.1505081 0.1588196 0.2041418 0.2194276 0.2596502 0.2836877 0.2912888 0.3009642 0.3032654 0.4090173 0.4638968 0.4832348 0.5396116 0.6360609 0.7259325 0.7904374 0.8380150 0.8605645 0.8988267 0.9908114 1.0720623 1.1058225 1.1277864 1.1691161 1.2211103 1.2462181 1.3091563 1.3487965 1.3952583 1.4567323 1.5463890 1.5642570 1.6214645 1.7458511 1.7696088 1.8036332 1.8344111 1.8703020 1.9072381 1.9708278 1.9917734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1001.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 259.999 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.36000 0.40000 175 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505681 -3.5494470 -3.5471913 -3.5460828 -3.5421403 -3.5413785 -2.9730413 -2.9728900 -2.1772104 -2.1771355 -2.1767895 -2.1767470 -2.1759357 -2.1759134 -2.1758086 -2.1757991 -2.1747337 -2.1747077 -0.4333144 -0.4003144 0.0323637 0.0427836 0.1370384 0.1517569 0.1582436 0.2045376 0.2192900 0.2573646 0.2825352 0.2908334 0.3010289 0.3032985 0.4199629 0.4614734 0.4849973 0.5387703 0.6367830 0.6998416 0.7863947 0.8362069 0.8573197 0.8869747 1.0050132 1.0851609 1.1190042 1.1562265 1.1697241 1.2190984 1.2381054 1.3249497 1.3593841 1.3976860 1.4424647 1.5296658 1.5487906 1.5990125 1.7378306 1.7804701 1.8013558 1.8314136 1.8736604 1.8924741 1.9399195 1.9678458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1148.248 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 427.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.36000 0.46667 176 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505672 -3.5494467 -3.5471914 -3.5460831 -3.5421416 -3.5413781 -2.9730411 -2.9728902 -2.1771993 -2.1771387 -2.1767756 -2.1767444 -2.1759377 -2.1758979 -2.1758119 -2.1757966 -2.1747269 -2.1747256 -0.4324662 -0.4013021 0.0326326 0.0399590 0.1419051 0.1520229 0.1577346 0.2047500 0.2192105 0.2561270 0.2817768 0.2906272 0.3010689 0.3033153 0.4311838 0.4539090 0.4856577 0.5385088 0.6485730 0.6749097 0.7851017 0.8354843 0.8568217 0.8796319 1.0118197 1.0958085 1.1292670 1.1636703 1.1726169 1.2186649 1.2337216 1.3240148 1.3672357 1.4040600 1.4469589 1.5123308 1.5337952 1.5923785 1.7298365 1.7840549 1.8012672 1.8423969 1.8756151 1.8891071 1.9120674 1.9434433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.510 85.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 434.185 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 3.2 K= 0.04000 0.40000 0.00000 177 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5501374 -3.5489592 -3.5476843 -3.5465170 -3.5420337 -3.5414801 -2.9730187 -2.9729060 -2.1772021 -2.1771558 -2.1767874 -2.1767544 -2.1759104 -2.1759098 -2.1758010 -2.1757896 -2.1747020 -2.1746988 -0.4305079 -0.3946437 0.0466209 0.0545054 0.0958577 0.1383533 0.1657373 0.1959921 0.2294159 0.2695547 0.2845642 0.2859968 0.2957425 0.2959647 0.3979377 0.4108080 0.4782059 0.5423677 0.7410755 0.7495711 0.8307536 0.8788278 0.9172233 0.9197423 0.9419513 0.9678425 1.0136034 1.0743060 1.1183048 1.1716885 1.2529224 1.3096330 1.3328181 1.4229026 1.6272107 1.6368471 1.6789649 1.6802043 1.7238164 1.7315066 1.7830871 1.8219958 1.8432896 1.9178190 1.9202322 1.9609571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1033.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 229.716 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.04000 0.40000 0.06667 178 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501372 -3.5489595 -3.5476847 -3.5465168 -3.5420334 -3.5414807 -2.9730186 -2.9729061 -2.1771957 -2.1771643 -2.1767858 -2.1767623 -2.1759109 -2.1759046 -2.1758268 -2.1757856 -2.1747092 -2.1746985 -0.4302837 -0.3948818 0.0444677 0.0536858 0.0987044 0.1393101 0.1656541 0.1960667 0.2293834 0.2690134 0.2836648 0.2863853 0.2956778 0.2959926 0.3961770 0.4161276 0.4789085 0.5420726 0.7275451 0.7546850 0.8296224 0.8756342 0.8970962 0.9267661 0.9387600 0.9837850 1.0239053 1.0752697 1.1208729 1.1785684 1.2545985 1.3090830 1.3323201 1.4244869 1.5934551 1.6437689 1.6609802 1.6925434 1.7132831 1.7505248 1.7653207 1.8215502 1.8640881 1.9083398 1.9469144 1.9735792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1159.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 353.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.04000 0.40000 0.13333 179 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501373 -3.5489593 -3.5476847 -3.5465178 -3.5420329 -3.5414802 -2.9730184 -2.9729063 -2.1771981 -2.1771632 -2.1767945 -2.1767638 -2.1759349 -2.1759078 -2.1758277 -2.1758126 -2.1747246 -2.1746995 -0.4296327 -0.3955727 0.0396935 0.0509826 0.1059977 0.1418735 0.1654300 0.1962712 0.2292901 0.2674381 0.2822747 0.2863074 0.2955402 0.2960501 0.3955248 0.4271315 0.4809955 0.5411725 0.7042803 0.7555333 0.8254858 0.8569088 0.8821483 0.9200579 0.9448008 1.0145099 1.0462610 1.0786141 1.1287813 1.1970640 1.2600162 1.3079599 1.3303094 1.4283813 1.5500193 1.6147729 1.6474857 1.6793634 1.7188582 1.7310038 1.7901353 1.8143692 1.9035695 1.9313372 1.9627462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1064.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 317.232 Mflops Seclr4(Backtransform (CPU)) : 0.010 580.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.04000 0.40000 0.20000 180 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501373 -3.5489596 -3.5476853 -3.5465177 -3.5420339 -3.5414809 -2.9730181 -2.9729065 -2.1772004 -2.1771600 -2.1767980 -2.1767634 -2.1759455 -2.1759150 -2.1758319 -2.1758203 -2.1747271 -2.1747136 -0.4286212 -0.3966439 0.0345329 0.0467756 0.1155228 0.1453072 0.1651015 0.1965759 0.2291552 0.2650598 0.2810108 0.2853091 0.2954040 0.2960927 0.3986633 0.4399716 0.4844108 0.5396578 0.6784450 0.7489252 0.8149913 0.8390601 0.8694226 0.9068117 0.9637009 1.0439469 1.0701351 1.0889368 1.1410610 1.2222399 1.2700662 1.3070974 1.3265649 1.4310841 1.5094646 1.5808643 1.6150807 1.6696949 1.6902053 1.7380029 1.7892471 1.8553910 1.9307422 1.9573628 1.9671100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1054.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 209.404 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 0.04000 0.40000 0.26667 181 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501371 -3.5489594 -3.5476855 -3.5465176 -3.5420340 -3.5414812 -2.9730178 -2.9729068 -2.1772001 -2.1771463 -2.1767963 -2.1767552 -2.1759521 -2.1759168 -2.1758202 -2.1758058 -2.1747327 -2.1746975 -0.4273659 -0.3979675 0.0301671 0.0419144 0.1255662 0.1487726 0.1647198 0.1969280 0.2290036 0.2623066 0.2798154 0.2837712 0.2953217 0.2961242 0.4057927 0.4521148 0.4889518 0.5377351 0.6545131 0.7322810 0.8019804 0.8314972 0.8583900 0.8921468 0.9862706 1.0612674 1.0915376 1.1140347 1.1550766 1.2480616 1.2831356 1.3067931 1.3249444 1.4260685 1.4745870 1.5595071 1.5739580 1.6448370 1.6768486 1.7358891 1.8071444 1.8783241 1.9242869 1.9578354 1.9775213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 972.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 211.488 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.154 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.04000 0.40000 0.33333 182 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501370 -3.5489589 -3.5476859 -3.5465183 -3.5420342 -3.5414815 -2.9730174 -2.9729071 -2.1772014 -2.1771479 -2.1768017 -2.1767710 -2.1759424 -2.1759272 -2.1758144 -2.1758023 -2.1747354 -2.1746940 -0.4260473 -0.3993524 0.0271094 0.0371777 0.1349127 0.1515189 0.1643072 0.1972672 0.2288503 0.2596599 0.2784359 0.2824080 0.2952906 0.2961397 0.4163610 0.4605282 0.4937066 0.5361948 0.6368197 0.7073791 0.7947399 0.8277131 0.8506946 0.8784500 1.0061544 1.0712861 1.1101361 1.1472503 1.1667993 1.2685708 1.2915138 1.3026678 1.3403039 1.4089607 1.4469679 1.5382238 1.5524854 1.6072950 1.6805505 1.7304550 1.8303186 1.8500717 1.9281384 1.9515105 1.9811049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1123.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 344.453 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.04000 0.40000 0.40000 183 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501367 -3.5489595 -3.5476858 -3.5465181 -3.5420345 -3.5414814 -2.9730172 -2.9729074 -2.1772020 -2.1771492 -2.1768050 -2.1767726 -2.1759605 -2.1759242 -2.1758145 -2.1758003 -2.1747305 -2.1747104 -0.4249112 -0.4005409 0.0254801 0.0332368 0.1426068 0.1529822 0.1638768 0.1975412 0.2287322 0.2575833 0.2770005 0.2816332 0.2952881 0.2961472 0.4292686 0.4623744 0.4967660 0.5361521 0.6295460 0.6804864 0.7917147 0.8255737 0.8465486 0.8673751 1.0193049 1.0803630 1.1272627 1.1705531 1.1787457 1.2751094 1.2941032 1.3083838 1.3598668 1.3924646 1.4250671 1.5124062 1.5444189 1.5857956 1.6856593 1.7243686 1.8094554 1.8599828 1.9242187 1.9402207 1.9798531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1112.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 216.589 Mflops Seclr4(Backtransform (CPU)) : 0.330 17.805 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.04000 0.40000 0.46667 184 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501361 -3.5489590 -3.5476857 -3.5465186 -3.5420347 -3.5414812 -2.9730170 -2.9729075 -2.1772007 -2.1771407 -2.1768001 -2.1767680 -2.1759478 -2.1759174 -2.1758191 -2.1757950 -2.1747287 -2.1747134 -0.4242391 -0.4012419 0.0250057 0.0308217 0.1476487 0.1529455 0.1635450 0.1976935 0.2286678 0.2564395 0.2760853 0.2813134 0.2952984 0.2961486 0.4422070 0.4571474 0.4977392 0.5369491 0.6338496 0.6578484 0.7906457 0.8246460 0.8452570 0.8607122 1.0252105 1.0864012 1.1440826 1.1643979 1.1984031 1.2787493 1.2870378 1.3268003 1.3522656 1.3898956 1.4252436 1.4862223 1.5403555 1.5804887 1.6891884 1.7203342 1.7917149 1.8628182 1.9310890 1.9474375 1.9696690 1.9821203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 250.435 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.8, HORB = 0.0, DIAG = 1.4 K= 0.04000 0.44000 0.00000 185 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496766 -3.5484609 -3.5481888 -3.5469792 -3.5419237 -3.5415882 -2.9729941 -2.9729258 -2.1771883 -2.1771654 -2.1767896 -2.1767719 -2.1759180 -2.1759003 -2.1758004 -2.1757956 -2.1747080 -2.1747029 -0.4210960 -0.3990567 0.0430533 0.0465309 0.1071667 0.1347539 0.1712651 0.1896233 0.2391228 0.2649869 0.2806240 0.2840607 0.2903456 0.2918756 0.3945851 0.4024732 0.4921798 0.5317839 0.7489401 0.7545163 0.8427998 0.8747019 0.9013228 0.9015776 0.9427750 0.9668098 1.0254029 1.0724793 1.1150197 1.1417477 1.3218543 1.3247808 1.3334350 1.4588703 1.5722139 1.6360530 1.6731933 1.7021164 1.7113476 1.7536536 1.7856724 1.7883951 1.8361189 1.9016766 1.9193370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1148.248 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 312.785 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.04000 0.44000 0.06667 186 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496767 -3.5484611 -3.5481890 -3.5469798 -3.5419235 -3.5415885 -2.9729941 -2.9729259 -2.1771916 -2.1771747 -2.1767866 -2.1767811 -2.1759177 -2.1759093 -2.1758135 -2.1757875 -2.1747115 -2.1747009 -0.4209401 -0.3991833 0.0411216 0.0456466 0.1095227 0.1359493 0.1712090 0.1896619 0.2390919 0.2648084 0.2799448 0.2836848 0.2903282 0.2917857 0.3944307 0.4066779 0.4927828 0.5318049 0.7386752 0.7560506 0.8374268 0.8678091 0.8865202 0.9093797 0.9447324 0.9795607 1.0353083 1.0758763 1.1154409 1.1482587 1.3210021 1.3277573 1.3349838 1.4579336 1.5718264 1.6149416 1.6589293 1.6918030 1.7000139 1.7520282 1.7784376 1.8217526 1.8420487 1.9133244 1.9413176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1165.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 317.484 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.245 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.04000 0.44000 0.13333 187 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496759 -3.5484608 -3.5481889 -3.5469802 -3.5419231 -3.5415880 -2.9729940 -2.9729260 -2.1771866 -2.1771592 -2.1767996 -2.1767665 -2.1759344 -2.1759113 -2.1758210 -2.1758077 -2.1747319 -2.1747110 -0.4204878 -0.3995521 0.0366669 0.0427890 0.1157270 0.1391662 0.1710571 0.1897673 0.2390080 0.2642400 0.2782345 0.2824960 0.2903086 0.2915357 0.3967363 0.4161518 0.4945534 0.5318256 0.7179702 0.7516366 0.8278515 0.8452393 0.8780166 0.9024976 0.9578022 1.0065961 1.0577801 1.0854548 1.1185174 1.1661849 1.3223135 1.3320257 1.3395128 1.4552532 1.5636909 1.5828853 1.6238164 1.6531781 1.6916798 1.7202330 1.8104711 1.8414768 1.8934007 1.9403831 1.9813343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 967.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 218.181 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.04000 0.44000 0.20000 188 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496760 -3.5484607 -3.5481886 -3.5469805 -3.5419236 -3.5415881 -2.9729938 -2.9729261 -2.1771903 -2.1771508 -2.1768010 -2.1767711 -2.1759513 -2.1759151 -2.1758210 -2.1758153 -2.1747295 -2.1747104 -0.4197876 -0.4001290 0.0314925 0.0384777 0.1240378 0.1435115 0.1708356 0.1899265 0.2388806 0.2632149 0.2761649 0.2804855 0.2903018 0.2912222 0.4028612 0.4283486 0.4973716 0.5317405 0.6922120 0.7381099 0.8158643 0.8299128 0.8658763 0.8893399 0.9799823 1.0336109 1.0793217 1.1056431 1.1258998 1.1927864 1.3251144 1.3377585 1.3447066 1.4506183 1.5278435 1.5740401 1.5858167 1.6152460 1.6747629 1.6847331 1.8346494 1.8883481 1.9408979 1.9736333 1.9881907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1242.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 473.330 Mflops Seclr4(Backtransform (CPU)) : 0.010 580.307 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.44000 0.26667 189 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496755 -3.5484607 -3.5481895 -3.5469804 -3.5419241 -3.5415888 -2.9729935 -2.9729263 -2.1771873 -2.1771509 -2.1768037 -2.1767728 -2.1759485 -2.1759220 -2.1758173 -2.1758158 -2.1747327 -2.1747002 -0.4189246 -0.4008508 0.0267483 0.0336465 0.1328844 0.1480005 0.1705759 0.1901159 0.2387344 0.2617291 0.2743278 0.2779385 0.2903108 0.2909486 0.4125222 0.4415037 0.5010074 0.5314801 0.6659615 0.7154540 0.8055085 0.8234871 0.8539742 0.8750383 1.0032508 1.0526877 1.0971257 1.1371269 1.1379910 1.2245161 1.3256475 1.3441747 1.3509441 1.4422974 1.4889527 1.5455828 1.5668850 1.5974573 1.6330713 1.6722450 1.8617191 1.9128049 1.9589557 1.9823829 1.9870932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1397.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 496.997 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.548 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.44000 0.33333 190 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496754 -3.5484609 -3.5481895 -3.5469807 -3.5419242 -3.5415892 -2.9729933 -2.9729265 -2.1771892 -2.1771502 -2.1768024 -2.1767736 -2.1759508 -2.1759294 -2.1758117 -2.1757986 -2.1747319 -2.1746947 -0.4180238 -0.4016172 0.0230777 0.0291066 0.1410766 0.1517648 0.1703094 0.1903108 0.2385967 0.2600059 0.2729970 0.2753579 0.2903349 0.2907526 0.4248696 0.4532208 0.5049311 0.5312713 0.6434768 0.6883722 0.8001084 0.8197808 0.8448815 0.8620797 1.0220379 1.0638934 1.1161488 1.1534158 1.1711664 1.2569073 1.3225197 1.3435163 1.3646430 1.4275643 1.4524134 1.5150049 1.5563683 1.5873867 1.6069394 1.6607137 1.8727271 1.8894092 1.9515458 1.9862742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1411.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 463.316 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.797 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.44000 0.40000 191 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496760 -3.5484610 -3.5481892 -3.5469806 -3.5419247 -3.5415898 -2.9729932 -2.9729266 -2.1771913 -2.1771492 -2.1768062 -2.1767725 -2.1759616 -2.1759512 -2.1758136 -2.1758070 -2.1747324 -2.1747160 -0.4172525 -0.4022830 0.0207666 0.0254972 0.1477109 0.1541198 0.1700522 0.1904748 0.2384900 0.2584706 0.2721482 0.2733180 0.2903733 0.2906141 0.4384863 0.4602264 0.5079142 0.5318586 0.6290497 0.6623239 0.7976614 0.8174075 0.8393842 0.8519852 1.0334090 1.0711327 1.1360570 1.1661156 1.2013048 1.2838069 1.3205732 1.3398390 1.3786431 1.4080238 1.4220994 1.4904446 1.5508683 1.5690515 1.6111795 1.6497536 1.8348947 1.8873352 1.9481850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1200.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 467.896 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.657 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.44000 0.46667 192 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496761 -3.5484606 -3.5481894 -3.5469814 -3.5419249 -3.5415889 -2.9729931 -2.9729267 -2.1771929 -2.1771594 -2.1768078 -2.1767895 -2.1759707 -2.1759358 -2.1758295 -2.1757993 -2.1747224 -2.1747182 -0.4167981 -0.4026801 0.0197761 0.0234022 0.1520428 0.1546365 0.1698718 0.1905704 0.2384293 0.2575670 0.2716134 0.2723176 0.2904204 0.2905251 0.4509141 0.4597989 0.5089779 0.5331588 0.6257029 0.6427638 0.7967297 0.8162108 0.8372067 0.8461215 1.0381920 1.0749924 1.1550413 1.1672943 1.2200243 1.2980872 1.3258298 1.3374784 1.3728338 1.3979051 1.4145438 1.4683972 1.5486738 1.5639845 1.6190368 1.6409762 1.8135112 1.8678647 1.9772051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 991.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 182.949 Mflops Seclr4(Backtransform (CPU)) : 0.400 14.496 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 2.2 K= 0.04000 0.48000 0.00000 193 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491928 -3.5486944 -3.5479595 -3.5474636 -3.5418118 -3.5416994 -2.9729702 -2.9729473 -2.1771747 -2.1771673 -2.1767806 -2.1767800 -2.1759297 -2.1759259 -2.1757978 -2.1757970 -2.1747038 -2.1747033 -0.4124907 -0.4050531 0.0411424 0.0421127 0.1184606 0.1280188 0.1771437 0.1832975 0.2487971 0.2578247 0.2793612 0.2814774 0.2885503 0.2894517 0.3942957 0.3969482 0.5061384 0.5195333 0.7542626 0.7561902 0.8572546 0.8704146 0.8881755 0.8903739 0.9483096 0.9572069 1.0469989 1.0650160 1.1140680 1.1210711 1.3261268 1.3265469 1.4041964 1.4756661 1.5328827 1.5864148 1.6896318 1.7050819 1.7245374 1.7548943 1.7756704 1.7917050 1.8443970 1.8735995 1.9448776 1.9844778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1096.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 449.756 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.48000 0.06667 194 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491927 -3.5486943 -3.5479597 -3.5474636 -3.5418120 -3.5416995 -2.9729702 -2.9729473 -2.1771768 -2.1771624 -2.1767846 -2.1767812 -2.1759273 -2.1759154 -2.1758121 -2.1758069 -2.1747038 -2.1747035 -0.4124163 -0.4050739 0.0395756 0.0409411 0.1203705 0.1295387 0.1771168 0.1833000 0.2487669 0.2577760 0.2788181 0.2809713 0.2883732 0.2892630 0.3957091 0.3998307 0.5066038 0.5198061 0.7479191 0.7539000 0.8464185 0.8570227 0.8869606 0.8954964 0.9544145 0.9668815 1.0555469 1.0712263 1.1147949 1.1252196 1.3263731 1.3302240 1.4050265 1.4757457 1.5317194 1.5826828 1.6558519 1.6740195 1.7220694 1.7435454 1.7954150 1.8174715 1.8551239 1.8927399 1.9568840 1.9927836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1090.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 218.714 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.04000 0.48000 0.13333 195 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491920 -3.5486940 -3.5479591 -3.5474634 -3.5418110 -3.5416985 -2.9729701 -2.9729473 -2.1771737 -2.1771590 -2.1767929 -2.1767794 -2.1759120 -2.1759098 -2.1758112 -2.1758061 -2.1747193 -2.1747098 -0.4122026 -0.4051363 0.0356782 0.0376277 0.1254729 0.1336232 0.1770445 0.1833132 0.2486872 0.2576389 0.2772292 0.2794691 0.2880186 0.2888133 0.4007309 0.4072653 0.5079531 0.5205810 0.7316158 0.7434198 0.8309728 0.8363949 0.8807274 0.8891510 0.9732751 0.9902872 1.0748576 1.0865590 1.1194547 1.1383568 1.3300888 1.3370527 1.4076212 1.4757604 1.5288498 1.5706945 1.6080821 1.6257543 1.6909219 1.7066117 1.8411757 1.8688302 1.8836920 1.9263938 1.9869897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1230.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 440.687 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.669 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.04000 0.48000 0.20000 196 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491924 -3.5486939 -3.5479591 -3.5474632 -3.5418118 -3.5416989 -2.9729700 -2.9729474 -2.1771708 -2.1771541 -2.1767972 -2.1767779 -2.1759279 -2.1759126 -2.1758220 -2.1758196 -2.1747313 -2.1747122 -0.4118767 -0.4052409 0.0307596 0.0330365 0.1323935 0.1391729 0.1769381 0.1833350 0.2485588 0.2574027 0.2748312 0.2771225 0.2877129 0.2883325 0.4093912 0.4179848 0.5100463 0.5217144 0.7077545 0.7236734 0.8186002 0.8232764 0.8682680 0.8762734 0.9979008 1.0163937 1.0922013 1.1054750 1.1347290 1.1621289 1.3357357 1.3446307 1.4123205 1.4750167 1.5252820 1.5468120 1.5629203 1.5858819 1.6553048 1.6643876 1.8824624 1.9162705 1.9269529 1.9630318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1328.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 485.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.866 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.48000 0.26667 197 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491923 -3.5486941 -3.5479600 -3.5474636 -3.5418120 -3.5416998 -2.9729700 -2.9729474 -2.1771794 -2.1771550 -2.1768092 -2.1767803 -2.1759552 -2.1759265 -2.1758279 -2.1758176 -2.1747205 -2.1747118 -0.4114819 -0.4053810 0.0259005 0.0281778 0.1397605 0.1450193 0.1768176 0.1833672 0.2484119 0.2570740 0.2721197 0.2743196 0.2875177 0.2879667 0.4209662 0.4307971 0.5126564 0.5230229 0.6807378 0.6976836 0.8105575 0.8166488 0.8553296 0.8625330 1.0208815 1.0379731 1.1076580 1.1214472 1.1642495 1.1936964 1.3399579 1.3497162 1.4195836 1.4719741 1.5053577 1.5203979 1.5303318 1.5628674 1.6196905 1.6294553 1.9137989 1.9347914 1.9673613 1.9771168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 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 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2534.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1036.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 241.375 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.657 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 0.04000 0.48000 0.33333 198 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491920 -3.5486951 -3.5479598 -3.5474641 -3.5418129 -3.5417001 -2.9729699 -2.9729475 -2.1771798 -2.1771664 -2.1768078 -2.1768049 -2.1759618 -2.1759473 -2.1758124 -2.1758065 -2.1747269 -2.1747216 -0.4110777 -0.4055404 0.0218370 0.0238436 0.1464619 0.1501674 0.1767081 0.1834129 0.2482618 0.2566671 0.2696292 0.2715944 0.2874106 0.2877318 0.4342456 0.4439896 0.5154313 0.5243669 0.6551001 0.6704937 0.8062390 0.8128546 0.8446457 0.8505527 1.0376455 1.0520177 1.1259866 1.1389217 1.1981586 1.2272741 1.3396510 1.3497485 1.4291171 1.4575838 1.4700077 1.4910291 1.5325712 1.5508001 1.5874672 1.6056040 1.8978533 1.9135448 1.9667559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 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) 58 Time for los (hamilt) : 0.0 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 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1200.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 482.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 569.315 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.48000 0.40000 199 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491928 -3.5486944 -3.5479598 -3.5474640 -3.5418128 -3.5417004 -2.9729698 -2.9729475 -2.1771815 -2.1771707 -2.1768092 -2.1767995 -2.1759645 -2.1759603 -2.1758125 -2.1758079 -2.1747273 -2.1747221 -0.4107386 -0.4056879 0.0190067 0.0205907 0.1516530 0.1538471 0.1766217 0.1834648 0.2481420 0.2562571 0.2677905 0.2694320 0.2873602 0.2875914 0.4472762 0.4548928 0.5177544 0.5257856 0.6351182 0.6467025 0.8040453 0.8106062 0.8373900 0.8417035 1.0469911 1.0597065 1.1461725 1.1568907 1.2277102 1.2559742 1.3374867 1.3467004 1.4255969 1.4362584 1.4400414 1.4843224 1.5320623 1.5509100 1.5684637 1.5888034 1.8588752 1.8785657 1.9963522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1919.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1047.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 227.503 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.653 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.04000 0.48000 0.46667 200 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491927 -3.5486946 -3.5479599 -3.5474640 -3.5418128 -3.5417000 -2.9729698 -2.9729475 -2.1771816 -2.1771739 -2.1768128 -2.1768029 -2.1759801 -2.1759598 -2.1758195 -2.1758145 -2.1747265 -2.1747192 -0.4105419 -0.4057796 0.0175988 0.0188198 0.1547206 0.1555231 0.1765670 0.1835000 0.2480732 0.2559807 0.2668394 0.2682351 0.2873403 0.2875279 0.4569892 0.4600312 0.5189086 0.5270841 0.6249862 0.6311937 0.8031203 0.8095031 0.8339118 0.8368826 1.0507952 1.0630498 1.1625790 1.1671640 1.2442992 1.2714542 1.3410892 1.3469424 1.4008231 1.4103326 1.4469004 1.4817211 1.5284601 1.5561909 1.5648510 1.5781227 1.8360236 1.8552716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1090.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.470 83.830 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.1, HORB = 0.0, DIAG = 3.7 K= 0.08000 0.08000 0.00000 201 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5523508 -3.5517416 -3.5448573 -3.5442616 -3.5426202 -3.5409214 -2.9731662 -2.9728214 -2.1773586 -2.1772651 -2.1767552 -2.1766743 -2.1758784 -2.1758493 -2.1757886 -2.1757517 -2.1747774 -2.1747316 -0.4898862 -0.3948063 0.0033432 0.0955522 0.1282854 0.1406423 0.1777151 0.2093467 0.2307639 0.2753664 0.2952568 0.3354147 0.3427848 0.3434848 0.4018360 0.4840250 0.5345808 0.5460514 0.6731382 0.7385441 0.7902273 0.8064608 0.8476288 0.8697424 0.9321119 1.0479295 1.0961576 1.1423685 1.1530864 1.1809914 1.2068123 1.2323418 1.3784385 1.4024664 1.4907812 1.5009047 1.5250206 1.6254202 1.6355911 1.6488357 1.6743998 1.7374132 1.8031398 1.8684651 1.8950192 1.9987113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1236.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 456.503 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.08000 0.06667 202 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523511 -3.5517422 -3.5448576 -3.5442615 -3.5426205 -3.5409231 -2.9731660 -2.9728216 -2.1773510 -2.1772380 -2.1767466 -2.1766830 -2.1758806 -2.1758801 -2.1758216 -2.1757492 -2.1747777 -2.1747465 -0.4894636 -0.3956477 0.0050337 0.0951486 0.1281470 0.1402686 0.1777030 0.2100085 0.2311695 0.2759279 0.2952961 0.3356747 0.3427764 0.3436780 0.4020418 0.4752098 0.5393346 0.5431173 0.6727192 0.7396544 0.7925382 0.8091059 0.8495469 0.8688622 0.9334676 1.0483933 1.0988363 1.1227275 1.1507409 1.1983040 1.2066376 1.2334198 1.3789223 1.4046935 1.4864846 1.5041384 1.5342156 1.5840646 1.6196363 1.6802030 1.6895172 1.7537062 1.8034993 1.8537507 1.8912518 1.9702492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1011.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 277.315 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 0.08000 0.08000 0.13333 203 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523523 -3.5517415 -3.5448569 -3.5442611 -3.5426206 -3.5409263 -2.9731654 -2.9728221 -2.1773522 -2.1772162 -2.1767473 -2.1766778 -2.1758920 -2.1758792 -2.1758020 -2.1757701 -2.1747922 -2.1747463 -0.4882331 -0.3980492 0.0099285 0.0939062 0.1277895 0.1392793 0.1776779 0.2118533 0.2322799 0.2776734 0.2954193 0.3364063 0.3427761 0.3442247 0.4026590 0.4560152 0.5351507 0.5459023 0.6737256 0.7421070 0.7958537 0.8198185 0.8540102 0.8664804 0.9381054 1.0502833 1.0902820 1.1053885 1.1430526 1.2028780 1.2247227 1.2414226 1.3836236 1.4059938 1.4800600 1.4996150 1.5550642 1.5610245 1.5840093 1.6960556 1.7152709 1.7756948 1.8187872 1.8345242 1.8743159 1.9246383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1218.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 339.932 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08000 0.08000 0.20000 204 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523515 -3.5517411 -3.5448570 -3.5442613 -3.5426182 -3.5409264 -2.9731645 -2.9728230 -2.1773557 -2.1772283 -2.1767442 -2.1766721 -2.1758888 -2.1758812 -2.1757907 -2.1757801 -2.1747890 -2.1747282 -0.4863137 -0.4016658 0.0175160 0.0917483 0.1273595 0.1378944 0.1776466 0.2145124 0.2338050 0.2807836 0.2956271 0.3373933 0.3427580 0.3450633 0.4037041 0.4336913 0.5240332 0.5471543 0.6797444 0.7445361 0.7973415 0.8391571 0.8583750 0.8635835 0.9468621 1.0519774 1.0595362 1.1113637 1.1275595 1.1991223 1.2527745 1.2564538 1.3940563 1.3988140 1.4710284 1.4767587 1.5543332 1.5771829 1.5880167 1.6950300 1.7043508 1.7665280 1.8389939 1.8560924 1.8630486 1.8895730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1224.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 322.855 Mflops Seclr4(Backtransform (CPU)) : 0.090 64.856 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.08000 0.08000 0.26667 205 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523517 -3.5517410 -3.5448574 -3.5442614 -3.5426184 -3.5409269 -2.9731635 -2.9728240 -2.1773573 -2.1772236 -2.1767487 -2.1766876 -2.1758826 -2.1758587 -2.1757989 -2.1757962 -2.1747613 -2.1747205 -0.4839234 -0.4059642 0.0270067 0.0885704 0.1269924 0.1363982 0.1776104 0.2174874 0.2353880 0.2854434 0.2958626 0.3381345 0.3427523 0.3460801 0.4051399 0.4114815 0.5118670 0.5428685 0.6911489 0.7462398 0.7979197 0.8549301 0.8610750 0.8701812 0.9590209 1.0251133 1.0602850 1.1033868 1.1155603 1.2013782 1.2722698 1.2850485 1.3784441 1.4096486 1.4423319 1.4767591 1.5453048 1.6085904 1.6187682 1.6640070 1.6844451 1.7407784 1.8082387 1.8598300 1.9035897 1.9086884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1505.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 485.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 593.410 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.08000 0.33333 206 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523519 -3.5517412 -3.5448575 -3.5442642 -3.5426196 -3.5409271 -2.9731625 -2.9728249 -2.1773593 -2.1772250 -2.1767630 -2.1767174 -2.1758929 -2.1758619 -2.1758151 -2.1758052 -2.1747666 -2.1747461 -0.4814042 -0.4102695 0.0374038 0.0843098 0.1267754 0.1350491 0.1775682 0.2202671 0.2367335 0.2918309 0.2960932 0.3375885 0.3427464 0.3471171 0.3918484 0.4068448 0.5005373 0.5360735 0.7052370 0.7469792 0.7981724 0.8532413 0.8623807 0.8986336 0.9712581 0.9991448 1.0635503 1.0731650 1.1199692 1.2099035 1.2808357 1.3219611 1.3536667 1.4229280 1.4276482 1.4781975 1.5525711 1.6119413 1.6216908 1.6515889 1.6770502 1.7195965 1.7906092 1.8373944 1.9249185 1.9355880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1289.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 256.440 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.08000 0.40000 207 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523516 -3.5517407 -3.5448576 -3.5442635 -3.5426186 -3.5409273 -2.9731617 -2.9728257 -2.1773530 -2.1772045 -2.1767374 -2.1767115 -2.1758688 -2.1758451 -2.1758172 -2.1757936 -2.1747593 -2.1747265 -0.4792318 -0.4138118 0.0474982 0.0791010 0.1266994 0.1340446 0.1775502 0.2224080 0.2376751 0.2962858 0.2998267 0.3340563 0.3427421 0.3479915 0.3776610 0.4085040 0.4917027 0.5298394 0.7185045 0.7466091 0.7982899 0.8506813 0.8631523 0.9313237 0.9702729 0.9911275 1.0398256 1.0630271 1.1267108 1.2230922 1.2761505 1.3273192 1.3633426 1.4325053 1.4349117 1.4801204 1.5688471 1.5698842 1.5794633 1.6763938 1.6876036 1.7256088 1.7790885 1.8296594 1.8954321 1.9261965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1153.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 442.942 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.08000 0.46667 208 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523517 -3.5517407 -3.5448576 -3.5442636 -3.5426187 -3.5409274 -2.9731613 -2.9728261 -2.1773541 -2.1772052 -2.1767353 -2.1767142 -2.1758699 -2.1758430 -2.1758205 -2.1757966 -2.1747607 -2.1747278 -0.4779483 -0.4158363 0.0551989 0.0741089 0.1266923 0.1335118 0.1775404 0.2235655 0.2381498 0.2963883 0.3078193 0.3277656 0.3427402 0.3484831 0.3709366 0.4095707 0.4868081 0.5262171 0.7272842 0.7454014 0.7983378 0.8492208 0.8636931 0.9604551 0.9642127 0.9966423 1.0065501 1.0607754 1.1326796 1.2382070 1.2628149 1.3130133 1.3894664 1.4474431 1.4514324 1.4833869 1.5273923 1.5379430 1.5957973 1.6563126 1.7156834 1.7484454 1.7679199 1.8393657 1.8656275 1.8976186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1013.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 216.566 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.08000 0.12000 0.00000 209 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523488 -3.5514466 -3.5451523 -3.5442708 -3.5425851 -3.5409541 -2.9731564 -2.9728254 -2.1773092 -2.1771774 -2.1767202 -2.1767014 -2.1758794 -2.1758422 -2.1758040 -2.1757474 -2.1747452 -2.1747328 -0.4859757 -0.3936875 0.0081161 0.0978774 0.1228856 0.1421621 0.1804823 0.1960639 0.2287795 0.2763384 0.2954850 0.3258452 0.3381413 0.3399454 0.4049326 0.4844784 0.5125572 0.5416412 0.6919348 0.7407336 0.7905488 0.8209414 0.8590228 0.8922256 0.9354205 1.0164579 1.0757468 1.1353419 1.1547592 1.1660775 1.2163801 1.2473881 1.3765680 1.4036767 1.4923264 1.5057499 1.5406551 1.6043269 1.6294857 1.6750195 1.6930363 1.7586935 1.8144926 1.9094349 1.9191110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1224.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 267.090 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 1.3 K= 0.08000 0.12000 0.06667 210 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523498 -3.5514475 -3.5451525 -3.5442701 -3.5425853 -3.5409560 -2.9731562 -2.9728256 -2.1773264 -2.1771789 -2.1767310 -2.1767070 -2.1758950 -2.1758785 -2.1758305 -2.1757643 -2.1747589 -2.1747469 -0.4855592 -0.3944969 0.0097036 0.0973781 0.1228630 0.1417586 0.1804683 0.1968090 0.2291449 0.2768299 0.2955543 0.3260532 0.3382677 0.3399489 0.4051837 0.4741607 0.5174586 0.5411508 0.6894011 0.7434259 0.7950330 0.8210948 0.8597014 0.8914305 0.9375005 1.0178140 1.0755022 1.1146862 1.1542700 1.1822757 1.2167577 1.2517543 1.3756409 1.4066254 1.4928849 1.5061206 1.5409653 1.5791395 1.6330806 1.6733621 1.7174684 1.7700416 1.8135654 1.8916889 1.9115940 1.9762388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1049.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 269.540 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.12000 0.13333 211 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523498 -3.5514479 -3.5451522 -3.5442702 -3.5425846 -3.5409588 -2.9731556 -2.9728261 -2.1773283 -2.1771919 -2.1767335 -2.1767061 -2.1758934 -2.1758757 -2.1758292 -2.1757591 -2.1747784 -2.1747471 -0.4843464 -0.3968104 0.0142976 0.0958671 0.1228628 0.1406838 0.1804327 0.1988735 0.2301404 0.2783491 0.2957926 0.3266480 0.3386365 0.3399506 0.4059628 0.4548323 0.5177345 0.5428007 0.6856914 0.7487521 0.8078540 0.8216644 0.8608306 0.8891896 0.9434350 1.0226008 1.0659368 1.0953420 1.1455055 1.1932355 1.2306003 1.2633598 1.3766022 1.4101455 1.4859475 1.5012793 1.5434686 1.5744607 1.6001211 1.7087028 1.7315993 1.7837785 1.8274186 1.8617236 1.8871485 1.9310442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1112.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 436.363 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.12000 0.20000 212 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523505 -3.5514471 -3.5451527 -3.5442706 -3.5425832 -3.5409595 -2.9731548 -2.9728270 -2.1773388 -2.1772090 -2.1767340 -2.1767012 -2.1759026 -2.1758862 -2.1758124 -2.1757886 -2.1747785 -2.1747403 -0.4824542 -0.4002987 0.0214164 0.0933112 0.1229688 0.1392189 0.1803820 0.2018225 0.2314760 0.2809826 0.2962645 0.3274598 0.3391989 0.3399545 0.4072612 0.4337396 0.5092565 0.5446966 0.6866768 0.7534831 0.8205190 0.8290180 0.8612336 0.8860271 0.9517060 1.0303007 1.0420409 1.0922054 1.1284716 1.1939779 1.2582537 1.2784853 1.3828876 1.4060689 1.4631453 1.4956931 1.5613338 1.5750955 1.5953950 1.7199623 1.7281383 1.7660987 1.8374379 1.8653813 1.8724093 1.9036883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1363.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 484.816 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.12000 0.26667 213 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523503 -3.5514470 -3.5451527 -3.5442707 -3.5425829 -3.5409594 -2.9731538 -2.9728279 -2.1773367 -2.1772089 -2.1767311 -2.1767044 -2.1758897 -2.1758552 -2.1758074 -2.1757919 -2.1747510 -2.1747185 -0.4800969 -0.4044525 0.0303211 0.0896968 0.1232525 0.1376662 0.1803330 0.2050950 0.2328247 0.2846629 0.2971393 0.3281753 0.3397559 0.3400955 0.4087816 0.4134091 0.4977637 0.5423686 0.6945223 0.7567933 0.8217223 0.8465368 0.8646608 0.8839052 0.9593860 1.0118320 1.0482285 1.0903395 1.1051823 1.1980348 1.2821601 1.2981487 1.3783146 1.4071362 1.4455727 1.4930897 1.5629741 1.5886692 1.6236359 1.6932220 1.7080794 1.7362150 1.8105760 1.8639973 1.9003849 1.9314308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1447.212 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 482.404 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.12000 0.33333 214 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523501 -3.5514468 -3.5451526 -3.5442707 -3.5425830 -3.5409594 -2.9731528 -2.9728288 -2.1773238 -2.1772094 -2.1767292 -2.1767050 -2.1758827 -2.1758544 -2.1758127 -2.1757939 -2.1747462 -2.1747252 -0.4776112 -0.4086215 0.0400932 0.0850575 0.1236756 0.1362865 0.1802925 0.2081361 0.2339201 0.2887692 0.2990494 0.3281966 0.3398652 0.3406733 0.3945087 0.4114446 0.4864937 0.5370027 0.7072950 0.7587711 0.8224390 0.8470759 0.8726507 0.8965793 0.9621245 0.9933535 1.0568134 1.0778244 1.0948993 1.2065974 1.2836343 1.3321026 1.3548454 1.4228565 1.4479715 1.4931266 1.5595557 1.6091718 1.6427671 1.6546600 1.6752063 1.7190930 1.7997743 1.8468123 1.9147805 1.9583009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 232.258 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.08000 0.12000 0.40000 215 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523499 -3.5514465 -3.5451527 -3.5442705 -3.5425833 -3.5409598 -2.9731521 -2.9728295 -2.1773126 -2.1772065 -2.1767256 -2.1767059 -2.1758926 -2.1758424 -2.1758138 -2.1757920 -2.1747429 -2.1747248 -0.4754666 -0.4120592 0.0496411 0.0795840 0.1241072 0.1352711 0.1802646 0.2104633 0.2346401 0.2917043 0.3031857 0.3266728 0.3398720 0.3411864 0.3803798 0.4135780 0.4774773 0.5315228 0.7209869 0.7595334 0.8234709 0.8407407 0.8719229 0.9266810 0.9560712 0.9878059 1.0339621 1.0738204 1.1043104 1.2189121 1.2713932 1.3267975 1.3744576 1.4392419 1.4669869 1.4969020 1.5587073 1.5880069 1.6043383 1.6451643 1.6797076 1.7316745 1.7966977 1.8375809 1.8805769 1.9560356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1018.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 271.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.08000 0.12000 0.46667 216 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523499 -3.5514459 -3.5451532 -3.5442705 -3.5425836 -3.5409594 -2.9731516 -2.9728299 -2.1773112 -2.1771975 -2.1767107 -2.1767058 -2.1758737 -2.1758374 -2.1758145 -2.1757961 -2.1747464 -2.1747166 -0.4741987 -0.4140271 0.0570736 0.0744086 0.1243845 0.1347408 0.1802482 0.2117203 0.2349816 0.2928506 0.3083743 0.3236348 0.3398708 0.3414443 0.3726911 0.4150208 0.4723877 0.5282102 0.7304792 0.7593643 0.8251142 0.8344630 0.8710102 0.9494623 0.9598398 0.9848478 1.0050251 1.0720768 1.1151022 1.2335508 1.2547103 1.3107252 1.4066373 1.4497569 1.4894194 1.5074647 1.5336703 1.5618773 1.5913489 1.6184472 1.7050313 1.7547270 1.7910320 1.8316309 1.8562076 1.9344919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1059.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 309.090 Mflops Seclr4(Backtransform (CPU)) : 0.010 578.397 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.2 K= 0.08000 0.16000 0.00000 217 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522852 -3.5511042 -3.5454994 -3.5443448 -3.5425373 -3.5410010 -2.9731431 -2.9728311 -2.1773149 -2.1771765 -2.1767396 -2.1767355 -2.1759098 -2.1758587 -2.1758579 -2.1757728 -2.1747496 -2.1747301 -0.4806223 -0.3923224 0.0146357 0.1004780 0.1157981 0.1440882 0.1794357 0.1844507 0.2259995 0.2775794 0.2936970 0.3174715 0.3322230 0.3359704 0.4094440 0.4814618 0.4873499 0.5412594 0.7083412 0.7359200 0.7919337 0.8476760 0.8779560 0.9140943 0.9430507 0.9882291 1.0468141 1.1354570 1.1404145 1.1571248 1.2038024 1.2804188 1.3643033 1.4131677 1.4972697 1.5262817 1.5460368 1.5704810 1.6514477 1.7029320 1.7149739 1.7919958 1.8222768 1.9402600 1.9599331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1224.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 451.998 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.4, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.16000 0.06667 218 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522848 -3.5511043 -3.5454989 -3.5443442 -3.5425368 -3.5410011 -2.9731429 -2.9728313 -2.1773014 -2.1771687 -2.1767354 -2.1767260 -2.1759010 -2.1758780 -2.1758434 -2.1757662 -2.1747467 -2.1747384 -0.4802148 -0.3930865 0.0160591 0.0997263 0.1160667 0.1436580 0.1803066 0.1844340 0.2263327 0.2778021 0.2939719 0.3176280 0.3323227 0.3359745 0.4097703 0.4669024 0.4977778 0.5406805 0.7016513 0.7426615 0.7954227 0.8472605 0.8776971 0.9141432 0.9447424 0.9906592 1.0449926 1.1103889 1.1525277 1.1641352 1.2083677 1.2838060 1.3670647 1.4118407 1.4977921 1.5217882 1.5406844 1.5706426 1.6553146 1.6826050 1.7502028 1.7950121 1.8193059 1.9280192 1.9412457 1.9743097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1033.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 222.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.08000 0.16000 0.13333 219 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522846 -3.5511044 -3.5454983 -3.5443440 -3.5425361 -3.5410034 -2.9731424 -2.9728318 -2.1772920 -2.1771694 -2.1767300 -2.1767169 -2.1758985 -2.1758699 -2.1758373 -2.1757595 -2.1747671 -2.1747392 -0.4790288 -0.3952734 0.0201741 0.0975603 0.1168168 0.1425376 0.1826687 0.1843995 0.2272271 0.2784749 0.2948125 0.3180547 0.3326013 0.3359686 0.4107292 0.4483592 0.5020923 0.5409587 0.6918533 0.7530926 0.8060287 0.8460542 0.8769259 0.9136291 0.9480045 0.9993967 1.0373192 1.0889375 1.1427725 1.1750899 1.2289850 1.2920244 1.3720415 1.4103883 1.4842715 1.5173551 1.5442555 1.5730990 1.6292296 1.7146791 1.7693811 1.7877597 1.8350722 1.8931971 1.9117235 1.9385514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1276.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 391.138 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.08000 0.16000 0.20000 220 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522851 -3.5511044 -3.5454983 -3.5443441 -3.5425342 -3.5410041 -2.9731415 -2.9728326 -2.1772898 -2.1771739 -2.1767292 -2.1767162 -2.1758923 -2.1758730 -2.1758298 -2.1757766 -2.1747480 -2.1747210 -0.4771779 -0.3985783 0.0265437 0.0941905 0.1179305 0.1410594 0.1842706 0.1860608 0.2284125 0.2795923 0.2963492 0.3186687 0.3330336 0.3359541 0.4122779 0.4297544 0.4965706 0.5425551 0.6874090 0.7608786 0.8215202 0.8455415 0.8756336 0.9119147 0.9496624 1.0108609 1.0279768 1.0757302 1.1264207 1.1804475 1.2596885 1.3002232 1.3762288 1.4074533 1.4656153 1.5209431 1.5475990 1.5890736 1.6111207 1.7431742 1.7563514 1.7646210 1.8406719 1.8823754 1.8926397 1.9241145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 421.415 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.16000 0.26667 221 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522851 -3.5511037 -3.5454985 -3.5443441 -3.5425342 -3.5410044 -2.9731406 -2.9728335 -2.1772889 -2.1771800 -2.1767275 -2.1767097 -2.1758982 -2.1758539 -2.1758161 -2.1757855 -2.1747368 -2.1747155 -0.4748714 -0.4025246 0.0345067 0.0898230 0.1192761 0.1395487 0.1842182 0.1896926 0.2295824 0.2810172 0.2987565 0.3192886 0.3335646 0.3359309 0.4109055 0.4156391 0.4859379 0.5417032 0.6913188 0.7658016 0.8282647 0.8554023 0.8746912 0.9096145 0.9487526 1.0015080 1.0424022 1.0676731 1.1068298 1.1876657 1.2822635 1.3115452 1.3746096 1.4061158 1.4588659 1.5234169 1.5616259 1.5941626 1.6187768 1.7186917 1.7324085 1.7380273 1.8282791 1.8742954 1.9043752 1.9482997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 251.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.16000 0.33333 222 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522855 -3.5511041 -3.5454985 -3.5443438 -3.5425345 -3.5410044 -2.9731397 -2.9728343 -2.1772970 -2.1771938 -2.1767254 -2.1767043 -2.1758993 -2.1758484 -2.1758183 -2.1757931 -2.1747416 -2.1747211 -0.4724381 -0.4064980 0.0432724 0.0846223 0.1206609 0.1382377 0.1841654 0.1930503 0.2304949 0.2824779 0.3022051 0.3196365 0.3340863 0.3359099 0.3958513 0.4177010 0.4744626 0.5377725 0.7026476 0.7687192 0.8221345 0.8631813 0.8864070 0.9093135 0.9454031 0.9917791 1.0412135 1.0798083 1.0886135 1.1973346 1.2751750 1.3416584 1.3586933 1.4202017 1.4698839 1.5233088 1.5815699 1.5890149 1.6354572 1.6711649 1.6913902 1.7233330 1.8330279 1.8517290 1.9056875 1.9675993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1182.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 236.418 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.16000 0.40000 223 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522853 -3.5511038 -3.5454985 -3.5443438 -3.5425351 -3.5410040 -2.9731390 -2.9728350 -2.1772934 -2.1771936 -2.1767206 -2.1767058 -2.1758822 -2.1758301 -2.1758169 -2.1757955 -2.1747367 -2.1747223 -0.4703370 -0.4097837 0.0519542 0.0788075 0.1218303 0.1372856 0.1841267 0.1956105 0.2310596 0.2836371 0.3064775 0.3193292 0.3344850 0.3358940 0.3835641 0.4205264 0.4648106 0.5331079 0.7175913 0.7700002 0.8117478 0.8599413 0.9004606 0.9222948 0.9408765 0.9864225 1.0239316 1.0718115 1.1057048 1.2090066 1.2576314 1.3285293 1.3881504 1.4411327 1.4918773 1.5243382 1.5669381 1.6015938 1.6253896 1.6356915 1.6613031 1.7346969 1.8187414 1.8433066 1.8822251 1.9889380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 972.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 250.114 Mflops Seclr4(Backtransform (CPU)) : 0.040 143.042 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.16000 0.46667 224 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522854 -3.5511037 -3.5454991 -3.5443438 -3.5425350 -3.5410043 -2.9731386 -2.9728354 -2.1772893 -2.1772006 -2.1767180 -2.1767112 -2.1758790 -2.1758425 -2.1758135 -2.1757957 -2.1747405 -2.1747164 -0.4690940 -0.4116687 0.0590342 0.0733243 0.1225061 0.1367857 0.1841059 0.1969921 0.2313099 0.2842680 0.3102746 0.3182692 0.3346769 0.3358789 0.3765650 0.4225691 0.4591078 0.5301160 0.7297931 0.7697386 0.8027984 0.8572937 0.9027418 0.9377095 0.9474480 0.9775204 1.0094365 1.0636316 1.1223513 1.2217885 1.2403040 1.3116372 1.4271403 1.4518710 1.5023915 1.5389934 1.5505123 1.5845377 1.6013350 1.6116826 1.6783321 1.7525231 1.7930093 1.8368843 1.8768515 1.9816423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1101.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.360 87.440 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.6 K= 0.08000 0.20000 0.00000 225 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521577 -3.5507175 -3.5458908 -3.5444807 -3.5424764 -3.5410581 -2.9731267 -2.9728387 -2.1772769 -2.1771737 -2.1767433 -2.1767407 -2.1759219 -2.1758725 -2.1758538 -2.1757736 -2.1747473 -2.1747208 -0.4739510 -0.3909102 0.0226885 0.1022431 0.1074394 0.1464816 0.1618992 0.1895946 0.2224528 0.2789890 0.2891908 0.3120359 0.3259796 0.3309301 0.4152497 0.4641555 0.4743230 0.5407993 0.7226113 0.7306313 0.7955895 0.8687531 0.9146723 0.9207914 0.9521313 0.9756207 1.0167780 1.1195573 1.1368541 1.1544468 1.1822189 1.3172885 1.3412117 1.4281942 1.5119259 1.5276986 1.5492036 1.5664194 1.6853382 1.7278341 1.7388995 1.8230009 1.8366103 1.9598600 1.9715848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 493.033 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.20000 0.06667 226 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521578 -3.5507179 -3.5458900 -3.5444802 -3.5424755 -3.5410579 -2.9731265 -2.9728388 -2.1772813 -2.1771670 -2.1767434 -2.1767322 -2.1759150 -2.1758673 -2.1758556 -2.1757670 -2.1747431 -2.1747121 -0.4735566 -0.3916158 0.0238549 0.1004718 0.1087981 0.1459680 0.1629690 0.1895677 0.2227494 0.2785518 0.2900178 0.3121233 0.3260601 0.3309304 0.4156293 0.4525170 0.4835841 0.5397929 0.7082125 0.7445729 0.7983122 0.8660888 0.9131217 0.9225793 0.9557063 0.9765898 1.0157905 1.1019952 1.1492539 1.1529613 1.1889254 1.3174339 1.3495551 1.4231893 1.5027731 1.5213337 1.5615753 1.5674955 1.6889159 1.7011542 1.7780330 1.8088431 1.8411579 1.9480803 1.9602994 1.9973884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1363.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 454.515 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.20000 0.13333 227 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521577 -3.5507182 -3.5458900 -3.5444801 -3.5424748 -3.5410594 -2.9731260 -2.9728393 -2.1772748 -2.1771688 -2.1767424 -2.1767315 -2.1758972 -2.1758654 -2.1758461 -2.1757699 -2.1747350 -2.1747126 -0.4724090 -0.3936381 0.0272219 0.0968638 0.1112362 0.1447457 0.1657469 0.1894880 0.2235372 0.2775738 0.2921679 0.3123477 0.3262884 0.3309147 0.4167501 0.4367480 0.4905675 0.5385249 0.6929698 0.7585526 0.8068330 0.8600111 0.9102025 0.9263843 0.9541693 0.9882441 1.0137500 1.0811675 1.1399729 1.1616746 1.2126951 1.3180919 1.3683905 1.4110682 1.4812633 1.5290249 1.5614013 1.5767072 1.6649806 1.7281682 1.7775359 1.8082771 1.8552529 1.9175231 1.9437469 1.9575692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1377.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 466.347 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.20000 0.20000 228 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521579 -3.5507184 -3.5458899 -3.5444801 -3.5424734 -3.5410608 -2.9731252 -2.9728400 -2.1772716 -2.1771771 -2.1767422 -2.1767292 -2.1758989 -2.1758716 -2.1758533 -2.1757836 -2.1747513 -2.1747265 -0.4706178 -0.3967021 0.0324235 0.0923896 0.1139226 0.1433009 0.1694475 0.1893859 0.2245837 0.2765606 0.2951928 0.3126577 0.3266430 0.3308901 0.4182541 0.4219419 0.4883701 0.5393127 0.6835385 0.7676857 0.8186514 0.8550927 0.9068539 0.9306056 0.9439032 1.0024345 1.0196387 1.0641140 1.1262356 1.1677862 1.2444423 1.3157752 1.3822758 1.4035229 1.4743602 1.5247194 1.5663807 1.5892103 1.6472129 1.7394926 1.7655140 1.7994394 1.8600420 1.8979529 1.9292940 1.9408304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1069.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 233.713 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 0.08000 0.20000 0.26667 229 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521576 -3.5507178 -3.5458896 -3.5444798 -3.5424734 -3.5410603 -2.9731244 -2.9728408 -2.1772556 -2.1771801 -2.1767338 -2.1767195 -2.1758968 -2.1758409 -2.1758342 -2.1757822 -2.1747338 -2.1747071 -0.4683848 -0.4003741 0.0389314 0.0872826 0.1166995 0.1419231 0.1733826 0.1892879 0.2256068 0.2757805 0.2988129 0.3129675 0.3270884 0.3308652 0.4077481 0.4214423 0.4790382 0.5398800 0.6830436 0.7728757 0.8204032 0.8625494 0.9014286 0.9314664 0.9372679 1.0034464 1.0294859 1.0629623 1.1106551 1.1758956 1.2674951 1.3152009 1.3768261 1.4121474 1.4806761 1.5274510 1.5708303 1.6060786 1.6334834 1.7029362 1.7640316 1.7756298 1.8526416 1.8751090 1.9274560 1.9551157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1194.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 222.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.08000 0.20000 0.33333 230 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521588 -3.5507177 -3.5458896 -3.5444800 -3.5424738 -3.5410609 -2.9731235 -2.9728416 -2.1772540 -2.1771933 -2.1767335 -2.1767176 -2.1759111 -2.1758423 -2.1758292 -2.1757920 -2.1747417 -2.1747126 -0.4660279 -0.4040864 0.0461557 0.0816638 0.1193247 0.1407711 0.1769631 0.1892028 0.2263833 0.2753122 0.3027602 0.3131186 0.3275429 0.3308398 0.3964894 0.4245864 0.4672108 0.5378244 0.6919852 0.7753442 0.8083041 0.8827798 0.8930273 0.9283317 0.9400650 1.0039857 1.0167934 1.0832600 1.0986888 1.1860350 1.2592848 1.3361982 1.3670906 1.4229469 1.4972945 1.5447416 1.5751244 1.6029570 1.6343290 1.6666635 1.7323611 1.7454274 1.8355363 1.8747252 1.9214688 1.9695555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 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) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1182.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 443.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.20000 0.40000 231 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521587 -3.5507177 -3.5458899 -3.5444799 -3.5424746 -3.5410607 -2.9731229 -2.9728422 -2.1772490 -2.1771846 -2.1767310 -2.1767186 -2.1758888 -2.1758430 -2.1758183 -2.1757968 -2.1747332 -2.1747169 -0.4639911 -0.4071679 0.0535176 0.0756675 0.1214419 0.1399423 0.1796867 0.1891443 0.2268371 0.2751089 0.3066009 0.3128893 0.3279237 0.3308332 0.3882135 0.4281603 0.4562781 0.5343665 0.7077110 0.7736089 0.7931149 0.8845971 0.9052541 0.9293250 0.9424711 0.9943914 1.0138966 1.0713021 1.1200498 1.1973062 1.2396442 1.3306730 1.3896085 1.4411991 1.5082503 1.5617420 1.5704244 1.6079337 1.6258998 1.6412818 1.6912000 1.7437889 1.7943769 1.8908554 1.9029192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1119.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 275.438 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.08000 0.20000 0.46667 232 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521586 -3.5507179 -3.5458899 -3.5444798 -3.5424741 -3.5410607 -2.9731225 -2.9728426 -2.1772502 -2.1771904 -2.1767392 -2.1767190 -2.1758795 -2.1758446 -2.1758181 -2.1757923 -2.1747325 -2.1747195 -0.4627849 -0.4089406 0.0601602 0.0698004 0.1226389 0.1395107 0.1811587 0.1891113 0.2270273 0.2750598 0.3096777 0.3120165 0.3281457 0.3308334 0.3837531 0.4313231 0.4489681 0.5318892 0.7244896 0.7628448 0.7864603 0.8802213 0.9194363 0.9338261 0.9439939 0.9795060 1.0217938 1.0559833 1.1388727 1.2081522 1.2228275 1.3147363 1.4271799 1.4532736 1.5000331 1.5538897 1.5861942 1.6020155 1.6268362 1.6408189 1.6566158 1.7546032 1.7634178 1.8822770 1.9061086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 976.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.260 87.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 3.5 K= 0.08000 0.24000 0.00000 233 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5519698 -3.5502938 -3.5463194 -3.5446761 -3.5424029 -3.5411260 -2.9731076 -2.9728481 -2.1772177 -2.1771587 -2.1767461 -2.1767384 -2.1759313 -2.1758773 -2.1758434 -2.1757733 -2.1747386 -2.1747005 -0.4661302 -0.3897065 0.0318589 0.0985170 0.1006159 0.1473576 0.1493776 0.1958195 0.2181784 0.2804312 0.2831969 0.3079622 0.3199684 0.3249458 0.4221908 0.4439069 0.4635637 0.5396364 0.7290324 0.7353079 0.8002306 0.8852020 0.9110094 0.9465135 0.9624774 0.9876243 0.9891777 1.0994472 1.1382538 1.1592760 1.1630833 1.3123137 1.3447331 1.4529585 1.4974795 1.5311424 1.5577285 1.6029907 1.7234447 1.7526555 1.7632892 1.8158036 1.8861970 1.9398505 1.9622465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 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) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1350.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 436.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.24000 0.06667 234 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519700 -3.5502942 -3.5463197 -3.5446758 -3.5424031 -3.5411256 -2.9731074 -2.9728483 -2.1772265 -2.1771563 -2.1767526 -2.1767439 -2.1759283 -2.1758724 -2.1758466 -2.1757766 -2.1747375 -2.1746916 -0.4657543 -0.3903399 0.0326106 0.0956452 0.1033278 0.1468989 0.1504463 0.1957767 0.2184325 0.2781818 0.2856554 0.3079891 0.3200441 0.3249390 0.4226069 0.4359339 0.4708781 0.5383511 0.7115702 0.7512955 0.8027393 0.8787269 0.9102093 0.9535133 0.9638325 0.9799192 0.9958917 1.0906921 1.1431811 1.1598972 1.1676206 1.3175013 1.3475681 1.4453170 1.4901018 1.5299575 1.5676380 1.6049760 1.7224293 1.7301975 1.7937243 1.8043260 1.8881690 1.9467639 1.9551795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1153.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 270.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.08000 0.24000 0.13333 235 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519705 -3.5502947 -3.5463198 -3.5446757 -3.5424029 -3.5411274 -2.9731070 -2.9728487 -2.1772300 -2.1771615 -2.1767481 -2.1767453 -2.1759133 -2.1758746 -2.1758587 -2.1757899 -2.1747310 -2.1747011 -0.4646598 -0.3921586 0.0347854 0.0914728 0.1070976 0.1461302 0.1528847 0.1956694 0.2191175 0.2752260 0.2892430 0.3080451 0.3202635 0.3249128 0.4229969 0.4242513 0.4801511 0.5357944 0.6928871 0.7654374 0.8104628 0.8662660 0.9089092 0.9488240 0.9675952 0.9921651 0.9992504 1.0766503 1.1413751 1.1581377 1.1908360 1.3241986 1.3601070 1.4223970 1.4850684 1.5434434 1.5567793 1.6166954 1.7026005 1.7480780 1.7604848 1.8359197 1.8922232 1.9337641 1.9517777 1.9965363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1090.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 115.892 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 2.8 K= 0.08000 0.24000 0.20000 236 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519705 -3.5502949 -3.5463197 -3.5446751 -3.5424014 -3.5411284 -2.9731063 -2.9728493 -2.1772245 -2.1771685 -2.1767505 -2.1767362 -2.1759098 -2.1758773 -2.1758558 -2.1757701 -2.1747480 -2.1747153 -0.4629516 -0.3949229 0.0381741 0.0866938 0.1113384 0.1452891 0.1560912 0.1955386 0.2200313 0.2725626 0.2929552 0.3081003 0.3206079 0.3248756 0.4119022 0.4259352 0.4825838 0.5350343 0.6789772 0.7736737 0.8193505 0.8562156 0.9093707 0.9311595 0.9724430 0.9991578 1.0186416 1.0668494 1.1329635 1.1596091 1.2205297 1.3199436 1.3828603 1.4002606 1.4932287 1.5322139 1.5633619 1.6238325 1.6859541 1.7231557 1.7848797 1.8292770 1.8964619 1.9010780 1.9545150 1.9731653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1033.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 184.358 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.08000 0.24000 0.26667 237 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519705 -3.5502946 -3.5463197 -3.5446758 -3.5424013 -3.5411280 -2.9731055 -2.9728501 -2.1772285 -2.1771766 -2.1767513 -2.1767358 -2.1759114 -2.1758564 -2.1758386 -2.1757877 -2.1747357 -2.1747036 -0.4608218 -0.3982506 0.0424957 0.0814440 0.1158488 0.1444385 0.1595560 0.1954086 0.2209216 0.2703402 0.2965459 0.3081010 0.3210171 0.3248337 0.4029750 0.4285720 0.4764096 0.5363781 0.6733831 0.7773479 0.8148523 0.8596841 0.9133329 0.9140306 0.9748751 0.9983232 1.0336563 1.0753059 1.1203372 1.1661057 1.2433484 1.3113359 1.3846224 1.4098311 1.5049965 1.5208083 1.5803985 1.6218129 1.6673503 1.6990077 1.7914008 1.8129946 1.8664075 1.8798147 1.9602303 1.9702309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1440.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.090 103.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 226.772 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.0, HORB = 0.0, DIAG = 3.4 K= 0.08000 0.24000 0.33333 238 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519705 -3.5502941 -3.5463199 -3.5446764 -3.5424017 -3.5411279 -2.9731048 -2.9728508 -2.1772395 -2.1771829 -2.1767483 -2.1767325 -2.1759072 -2.1758475 -2.1758337 -2.1757899 -2.1747376 -2.1747128 -0.4585728 -0.4016309 0.0474723 0.0758743 0.1201407 0.1436852 0.1627555 0.1953078 0.2215989 0.2686633 0.2997526 0.3079664 0.3214336 0.3248051 0.3971647 0.4316259 0.4654088 0.5365914 0.6781681 0.7756352 0.7998378 0.8719788 0.9011566 0.9209514 0.9709315 1.0015979 1.0335144 1.0971675 1.1105013 1.1759259 1.2396659 1.3219415 1.3763011 1.4254730 1.5098351 1.5409052 1.5836419 1.6184891 1.6510396 1.6838610 1.7603093 1.7840960 1.8261347 1.9055772 1.9515778 1.9780460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 767.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 272.917 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.371 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.24000 0.40000 239 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519711 -3.5502944 -3.5463203 -3.5446761 -3.5424024 -3.5411286 -2.9731042 -2.9728513 -2.1772344 -2.1771894 -2.1767437 -2.1767231 -2.1758959 -2.1758574 -2.1758226 -2.1757982 -2.1747329 -2.1747142 -0.4566276 -0.4044510 0.0528714 0.0701248 0.1235512 0.1431266 0.1652103 0.1952403 0.2219899 0.2675706 0.3022802 0.3076569 0.3217699 0.3248132 0.3944397 0.4349220 0.4538529 0.5349406 0.6923008 0.7609157 0.7917969 0.8809996 0.8953629 0.9292225 0.9633392 1.0079656 1.0351943 1.0832668 1.1340484 1.1877193 1.2207071 1.3303928 1.3801343 1.4405639 1.5052986 1.5723752 1.5897860 1.6083282 1.6339183 1.6811943 1.7230841 1.7654401 1.7870680 1.9229534 1.9421550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1425.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 668.272 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 130.793 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 2.6 K= 0.08000 0.24000 0.46667 240 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519709 -3.5502944 -3.5463203 -3.5446761 -3.5424024 -3.5411283 -2.9731039 -2.9728516 -2.1772315 -2.1771914 -2.1767450 -2.1767235 -2.1758832 -2.1758570 -2.1758210 -2.1758001 -2.1747285 -2.1747147 -0.4554748 -0.4060789 0.0585250 0.0643104 0.1254519 0.1428333 0.1665457 0.1952074 0.2221488 0.2670448 0.3038124 0.3072720 0.3219538 0.3248283 0.3937918 0.4387749 0.4447050 0.5333104 0.7124945 0.7378435 0.7905296 0.8820106 0.8975986 0.9335712 0.9583711 1.0116973 1.0456530 1.0635840 1.1529945 1.1981793 1.2049089 1.3195711 1.4083442 1.4400754 1.5008583 1.5754429 1.6028493 1.6137857 1.6339449 1.6758469 1.6857108 1.7592792 1.7690799 1.9124419 1.9493374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.8 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 707.278 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 169.966 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.2, HORB = 0.0, DIAG = 2.1 K= 0.08000 0.28000 0.00000 241 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5517247 -3.5498398 -3.5467820 -3.5449292 -3.5423207 -3.5412041 -2.9730864 -2.9728595 -2.1772205 -2.1771553 -2.1767622 -2.1767509 -2.1759390 -2.1758917 -2.1758344 -2.1757984 -2.1747296 -2.1747059 -0.4573775 -0.3890126 0.0412143 0.0903284 0.0924165 0.1400649 0.1527902 0.2029816 0.2132370 0.2771162 0.2817468 0.3032544 0.3146214 0.3181650 0.4269898 0.4296983 0.4510142 0.5373251 0.7321843 0.7467522 0.8053758 0.8941465 0.9004363 0.9431645 0.9619437 0.9908183 1.0148020 1.0834020 1.1389650 1.1425009 1.1885658 1.2821701 1.3547799 1.4685805 1.4924366 1.5510520 1.5739054 1.6449903 1.7566947 1.7795809 1.7884012 1.8038306 1.8983317 1.9180531 1.9454504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1363.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 493.033 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.28000 0.06667 242 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517251 -3.5498403 -3.5467822 -3.5449287 -3.5423207 -3.5412036 -2.9730862 -2.9728596 -2.1772206 -2.1771536 -2.1767643 -2.1767591 -2.1759320 -2.1758860 -2.1758364 -2.1757841 -2.1747175 -2.1746875 -0.4570260 -0.3895605 0.0412646 0.0872395 0.0959867 0.1406526 0.1527352 0.2029237 0.2134617 0.2750251 0.2838133 0.3032470 0.3146958 0.3181569 0.4208827 0.4303767 0.4576934 0.5360484 0.7160300 0.7599235 0.8081856 0.8853133 0.8968811 0.9489630 0.9642716 0.9925708 1.0156666 1.0810500 1.1389820 1.1502367 1.1864711 1.2900828 1.3533676 1.4584230 1.4930246 1.5441162 1.5872068 1.6448884 1.7478455 1.7681944 1.7810502 1.8217877 1.9123668 1.9224779 1.9454330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1289.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 464.034 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.28000 0.13333 243 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517254 -3.5498405 -3.5467820 -3.5449284 -3.5423202 -3.5412046 -2.9730858 -2.9728600 -2.1772203 -2.1771569 -2.1767727 -2.1767543 -2.1759270 -2.1758839 -2.1758569 -2.1757759 -2.1747267 -2.1746878 -0.4560035 -0.3911372 0.0415241 0.0830882 0.1014977 0.1421684 0.1526530 0.2027833 0.2140642 0.2717067 0.2870361 0.3031936 0.3149084 0.3181208 0.4113343 0.4317436 0.4688051 0.5329821 0.6948085 0.7721044 0.8160797 0.8663296 0.8963609 0.9361308 0.9814701 1.0014647 1.0190561 1.0773788 1.1396229 1.1694542 1.1809865 1.3090258 1.3505739 1.4310484 1.5042252 1.5436478 1.5807545 1.6578770 1.7277608 1.7485348 1.7789789 1.8524534 1.9116473 1.9397273 1.9469480 1.9812524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.2 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 1038.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1038.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 246.517 Mflops Seclr4(Backtransform (CPU)) : 0.010 588.906 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 1.5 K= 0.08000 0.28000 0.20000 244 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517255 -3.5498403 -3.5467817 -3.5449282 -3.5423193 -3.5412058 -2.9730852 -2.9728606 -2.1772211 -2.1771443 -2.1767677 -2.1767462 -2.1759239 -2.1758952 -2.1758345 -2.1757901 -2.1747353 -2.1747097 -0.4544080 -0.3935436 0.0422396 0.0784023 0.1081532 0.1439880 0.1527671 0.2026180 0.2148554 0.2684606 0.2900827 0.3030614 0.3152067 0.3180818 0.4036192 0.4338051 0.4762929 0.5305868 0.6768009 0.7777302 0.8216162 0.8515241 0.8985490 0.9216685 0.9766058 1.0241389 1.0314982 1.0778814 1.1418261 1.1703998 1.1964512 1.3171218 1.3605318 1.4069742 1.5243290 1.5310732 1.5712089 1.6650998 1.6967024 1.7422192 1.8008603 1.8501046 1.8933342 1.9380043 1.9440754 1.9893559 1.9990419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 421.579 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.28000 0.26667 245 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517247 -3.5498405 -3.5467819 -3.5449286 -3.5423192 -3.5412061 -2.9730846 -2.9728612 -2.1772227 -2.1771516 -2.1767633 -2.1767410 -2.1759079 -2.1758926 -2.1758352 -2.1757968 -2.1747329 -2.1747108 -0.4524190 -0.3964556 0.0436302 0.0733142 0.1153395 0.1454129 0.1533457 0.2024729 0.2156261 0.2655818 0.2926016 0.3028026 0.3155342 0.3180417 0.3992632 0.4362969 0.4755974 0.5313913 0.6657503 0.7772692 0.8112269 0.8515111 0.8982400 0.9177871 0.9660751 1.0307967 1.0552830 1.0912846 1.1404660 1.1655972 1.2176752 1.3054527 1.3896643 1.3953290 1.5041107 1.5496957 1.5692068 1.6538493 1.6833924 1.7334921 1.8053411 1.8347784 1.8732868 1.9188203 1.9517120 1.9619749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 323.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.08000 0.28000 0.33333 246 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517249 -3.5498405 -3.5467820 -3.5449285 -3.5423192 -3.5412058 -2.9730839 -2.9728618 -2.1772240 -2.1771551 -2.1767615 -2.1767377 -2.1758951 -2.1758813 -2.1758339 -2.1757974 -2.1747292 -2.1747045 -0.4503182 -0.3994313 0.0457983 0.0680788 0.1221312 0.1461633 0.1543258 0.2023730 0.2162161 0.2632664 0.2944218 0.3024184 0.3158179 0.3180383 0.3987857 0.4386317 0.4677906 0.5336085 0.6647605 0.7656820 0.7998510 0.8573053 0.8912871 0.9238411 0.9600829 1.0376868 1.0649687 1.1180081 1.1304872 1.1711542 1.2197487 1.3064786 1.3856442 1.4186683 1.4886551 1.5533023 1.5814185 1.6505700 1.6674056 1.7241110 1.7720657 1.8104363 1.8647995 1.9225639 1.9504352 1.9605005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1013.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 211.718 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.08000 0.28000 0.40000 247 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517249 -3.5498400 -3.5467818 -3.5449286 -3.5423193 -3.5412056 -2.9730834 -2.9728623 -2.1772062 -2.1771563 -2.1767513 -2.1767361 -2.1758939 -2.1758700 -2.1758175 -2.1757946 -2.1747218 -2.1746969 -0.4485003 -0.4019272 0.0486896 0.0630149 0.1274755 0.1465104 0.1552218 0.2023171 0.2165655 0.2616609 0.2955177 0.3020148 0.3160158 0.3180632 0.4016766 0.4395836 0.4582772 0.5343627 0.6744758 0.7428794 0.7966181 0.8630256 0.8858268 0.9213477 0.9664094 1.0454971 1.0703254 1.1127527 1.1444212 1.1849025 1.2041973 1.3222383 1.3755043 1.4303936 1.4899765 1.5533384 1.6045197 1.6362742 1.6520819 1.7218950 1.7408857 1.7982140 1.8279865 1.9286009 1.9534374 1.9783209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1038.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 223.761 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.6 K= 0.08000 0.28000 0.46667 248 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517259 -3.5498406 -3.5467818 -3.5449288 -3.5423210 -3.5412063 -2.9730831 -2.9728626 -2.1772062 -2.1771684 -2.1767535 -2.1767421 -2.1759249 -2.1758822 -2.1758231 -2.1758098 -2.1747292 -2.1747249 -0.4474224 -0.4033749 0.0518095 0.0587701 0.1304162 0.1466925 0.1556856 0.2022918 0.2167067 0.2608405 0.2959879 0.3017572 0.3161119 0.3180839 0.4054643 0.4379362 0.4529201 0.5340354 0.6921332 0.7179997 0.7960793 0.8668483 0.8835219 0.9156875 0.9745112 1.0531702 1.0740118 1.0989896 1.1573588 1.1888004 1.2008643 1.3245397 1.3865288 1.4151114 1.5026546 1.5734010 1.5923609 1.6333238 1.6422335 1.7087936 1.7426483 1.7924846 1.8023270 1.9215790 1.9513184 1.9864531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) 58 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1054.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 232.488 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.5 K= 0.08000 0.32000 0.00000 249 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514260 -3.5493624 -3.5472688 -3.5452353 -3.5422298 -3.5412911 -2.9730636 -2.9728729 -2.1772020 -2.1771657 -2.1767791 -2.1767741 -2.1759647 -2.1759102 -2.1758312 -2.1757895 -2.1747370 -2.1746909 -0.4479593 -0.3891533 0.0484180 0.0793222 0.0856050 0.1389586 0.1567109 0.2077295 0.2109339 0.2714507 0.2827944 0.2977655 0.3095647 0.3109164 0.4135384 0.4311743 0.4449546 0.5334857 0.7395762 0.7569632 0.8109715 0.8785170 0.9094450 0.9383094 0.9471725 0.9830067 1.0474550 1.0726212 1.1407461 1.1479104 1.2211830 1.2599414 1.3530584 1.4442069 1.5385172 1.5706222 1.5991334 1.6863974 1.7685545 1.7922936 1.8021626 1.8190025 1.8489414 1.8700408 1.9868422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 369.231 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.08000 0.32000 0.06667 250 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514260 -3.5493619 -3.5472685 -3.5452342 -3.5422289 -3.5412903 -2.9730635 -2.9728730 -2.1772009 -2.1771544 -2.1767714 -2.1767559 -2.1759452 -2.1758976 -2.1758216 -2.1757790 -2.1747164 -2.1746876 -0.4476405 -0.3896041 0.0473998 0.0769567 0.0894235 0.1395420 0.1566075 0.2078224 0.2109771 0.2703514 0.2835877 0.2977486 0.3096259 0.3109052 0.4089323 0.4346943 0.4485052 0.5324464 0.7233122 0.7681909 0.8144806 0.8753502 0.8942164 0.9401649 0.9552574 0.9872677 1.0498634 1.0740569 1.1446059 1.1480478 1.2225054 1.2658639 1.3500337 1.4422662 1.5232934 1.5736793 1.6110178 1.6818025 1.7545982 1.7739139 1.8144957 1.8235762 1.8566091 1.8926386 1.9697677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1085.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.090 93.671 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 3.3 K= 0.08000 0.32000 0.13333 251 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514252 -3.5493619 -3.5472687 -3.5452345 -3.5422292 -3.5412912 -2.9730632 -2.9728733 -2.1772080 -2.1771469 -2.1767719 -2.1767486 -2.1759305 -2.1758918 -2.1758347 -2.1757823 -2.1747283 -2.1746944 -0.4467137 -0.3909051 0.0451025 0.0730382 0.0969939 0.1410849 0.1563202 0.2080707 0.2110761 0.2677917 0.2852086 0.2976253 0.3097718 0.3108601 0.4022445 0.4383561 0.4584038 0.5296909 0.6999236 0.7770713 0.8226133 0.8588568 0.8866054 0.9272450 0.9618904 1.0095396 1.0559147 1.0786212 1.1494354 1.1562388 1.2205712 1.2860729 1.3415203 1.4302907 1.5142468 1.5716666 1.6082861 1.6924115 1.7155099 1.7787708 1.8086892 1.8340817 1.8767704 1.9163987 1.9544405 1.9925421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1101.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 222.575 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.08000 0.32000 0.20000 252 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514254 -3.5493624 -3.5472687 -3.5452348 -3.5422285 -3.5412925 -2.9730627 -2.9728738 -2.1772070 -2.1771472 -2.1767799 -2.1767544 -2.1759336 -2.1759058 -2.1758361 -2.1758008 -2.1747347 -2.1747093 -0.4452685 -0.3928996 0.0428044 0.0685189 0.1061566 0.1430968 0.1559062 0.2084279 0.2112018 0.2647664 0.2867585 0.2972980 0.3099425 0.3108141 0.3981918 0.4410653 0.4691127 0.5266082 0.6783060 0.7783919 0.8229057 0.8434753 0.8878749 0.9195680 0.9526097 1.0426919 1.0633358 1.0880066 1.1529139 1.1732619 1.2134447 1.3114324 1.3335033 1.4127420 1.5184271 1.5554892 1.5958608 1.6779236 1.7198071 1.7798075 1.8082768 1.8368381 1.8913003 1.8982814 1.9512152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 986.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 216.002 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.08000 0.32000 0.26667 253 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514253 -3.5493620 -3.5472688 -3.5452346 -3.5422280 -3.5412926 -2.9730621 -2.9728743 -2.1772070 -2.1771489 -2.1767775 -2.1767453 -2.1759144 -2.1758959 -2.1758211 -2.1757971 -2.1747311 -2.1747013 -0.4434676 -0.3953279 0.0413112 0.0636342 0.1157782 0.1450567 0.1553995 0.2088474 0.2112914 0.2618303 0.2878349 0.2967045 0.3100997 0.3107979 0.3980301 0.4435100 0.4747135 0.5259608 0.6620726 0.7700374 0.8102057 0.8419962 0.8858028 0.9212277 0.9454487 1.0602988 1.0803479 1.1065294 1.1578537 1.1859388 1.2080321 1.3016982 1.3628191 1.4019651 1.4988200 1.5595213 1.5765378 1.6696834 1.7221704 1.7620415 1.8083315 1.8462102 1.8867710 1.8945135 1.9282846 1.9822203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1096.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 307.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.08000 0.32000 0.33333 254 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514252 -3.5493625 -3.5472691 -3.5452349 -3.5422284 -3.5412924 -2.9730616 -2.9728748 -2.1772154 -2.1771546 -2.1767734 -2.1767477 -2.1759074 -2.1759031 -2.1758338 -2.1757971 -2.1747271 -2.1747044 -0.4415665 -0.3978265 0.0409269 0.0587655 0.1248111 0.1466465 0.1546877 0.2092894 0.2112703 0.2593228 0.2883634 0.2959354 0.3102160 0.3108167 0.4019473 0.4450241 0.4724899 0.5289094 0.6546143 0.7495493 0.8037087 0.8431300 0.8808178 0.9132377 0.9583244 1.0649865 1.0967747 1.1343639 1.1637347 1.1813086 1.2093149 1.2945847 1.3918280 1.4016122 1.4704170 1.5505014 1.5834533 1.6641182 1.7075344 1.7470795 1.7987429 1.8456575 1.8749805 1.8944699 1.9404671 1.9529600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1218.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 449.756 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.32000 0.40000 255 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514253 -3.5493619 -3.5472696 -3.5452353 -3.5422285 -3.5412922 -2.9730611 -2.9728752 -2.1772180 -2.1771622 -2.1767694 -2.1767586 -2.1759090 -2.1758887 -2.1758253 -2.1757919 -2.1747258 -2.1746983 -0.4399216 -0.3999361 0.0415855 0.0544069 0.1321543 0.1479443 0.1535236 0.2097366 0.2111018 0.2575075 0.2884463 0.2952646 0.3103088 0.3108310 0.4092461 0.4435933 0.4667652 0.5321815 0.6579245 0.7240621 0.8020600 0.8453369 0.8767810 0.9015308 0.9777109 1.0688068 1.1082869 1.1503058 1.1619397 1.1830362 1.2064615 1.3079980 1.3794647 1.4106508 1.4708892 1.5437371 1.5953457 1.6407084 1.6870729 1.7515315 1.7925194 1.8397731 1.8733371 1.8828104 1.9062067 1.9743940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1118.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 240.482 Mflops Seclr4(Backtransform (CPU)) : 0.010 589.518 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.08000 0.32000 0.46667 256 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514252 -3.5493625 -3.5472697 -3.5452357 -3.5422302 -3.5412925 -2.9730609 -2.9728755 -2.1772232 -2.1771687 -2.1767736 -2.1767521 -2.1759327 -2.1758990 -2.1758182 -2.1758063 -2.1747361 -2.1747331 -0.4389460 -0.4011657 0.0426804 0.0514068 0.1364624 0.1493497 0.1518237 0.2101264 0.2108390 0.2565536 0.2883524 0.2948976 0.3103634 0.3108399 0.4173758 0.4382230 0.4635525 0.5336361 0.6694580 0.7012309 0.8017405 0.8475342 0.8747180 0.8938493 0.9907307 1.0722564 1.1159787 1.1454417 1.1602261 1.1814053 1.2174763 1.3246532 1.3716649 1.3891979 1.4968829 1.5533556 1.5846476 1.6177187 1.6789256 1.7538422 1.8048550 1.8347843 1.8569770 1.8770702 1.8933539 1.9629751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1363.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 447.522 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.36000 0.00000 257 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5510767 -3.5488672 -3.5477717 -3.5455889 -3.5421308 -3.5413854 -2.9730399 -2.9728884 -2.1772023 -2.1771468 -2.1767901 -2.1767811 -2.1759410 -2.1759075 -2.1758061 -2.1757896 -2.1747040 -2.1746944 -0.4381953 -0.3904454 0.0498596 0.0658192 0.0882902 0.1396675 0.1611216 0.2017830 0.2194693 0.2662594 0.2834667 0.2924076 0.3036271 0.3041591 0.4035515 0.4202649 0.4532655 0.5278329 0.7499459 0.7657611 0.8171945 0.8665590 0.9010702 0.9280159 0.9531651 0.9733165 1.0476622 1.0659820 1.1413773 1.1936609 1.2122129 1.2871446 1.3472535 1.4278380 1.5776383 1.5892070 1.6361437 1.7224739 1.7535016 1.7596525 1.7794755 1.8169612 1.8460001 1.8738595 1.9668300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1159.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 386.577 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.08000 0.36000 0.06667 258 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510767 -3.5488675 -3.5477718 -3.5455888 -3.5421309 -3.5413860 -2.9730398 -2.9728884 -2.1772018 -2.1771517 -2.1767907 -2.1767747 -2.1759528 -2.1759112 -2.1758147 -2.1757945 -2.1747246 -2.1747030 -0.4379196 -0.3907908 0.0480566 0.0646755 0.0914609 0.1402943 0.1610235 0.2018979 0.2194467 0.2656294 0.2834532 0.2923845 0.3036092 0.3041843 0.4003538 0.4256102 0.4545051 0.5271476 0.7332250 0.7748532 0.8213833 0.8638580 0.8861642 0.9350253 0.9453884 0.9869077 1.0523820 1.0690663 1.1425856 1.1921194 1.2233367 1.2856972 1.3441714 1.4282356 1.5461122 1.6141854 1.6365376 1.7106591 1.7375022 1.7558246 1.7882907 1.8361910 1.8506992 1.8781835 1.9524793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.2 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 991.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 217.082 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.9, HORB = 0.0, DIAG = 1.6 K= 0.08000 0.36000 0.13333 259 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510766 -3.5488676 -3.5477716 -3.5455887 -3.5421291 -3.5413858 -2.9730395 -2.9728887 -2.1772006 -2.1771533 -2.1767832 -2.1767695 -2.1759394 -2.1759008 -2.1758315 -2.1757853 -2.1747262 -2.1746969 -0.4371172 -0.3917896 0.0440407 0.0617173 0.0992144 0.1419630 0.1607521 0.2022221 0.2193770 0.2639324 0.2834101 0.2921736 0.3035736 0.3042422 0.3966072 0.4349572 0.4587264 0.5252291 0.7081683 0.7791956 0.8283276 0.8483538 0.8785921 0.9270145 0.9402772 1.0154885 1.0658423 1.0770009 1.1470322 1.1926349 1.2473915 1.2831363 1.3354535 1.4250411 1.5218124 1.6030416 1.6359254 1.7052225 1.7183011 1.7594084 1.8104687 1.8220602 1.8620578 1.9062509 1.9477527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 958.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 312.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.2 K= 0.08000 0.36000 0.20000 260 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510764 -3.5488676 -3.5477724 -3.5455885 -3.5421303 -3.5413861 -2.9730391 -2.9728890 -2.1772020 -2.1771545 -2.1767919 -2.1767666 -2.1759332 -2.1759075 -2.1758289 -2.1757992 -2.1747301 -2.1746991 -0.4358680 -0.3933288 0.0398379 0.0576209 0.1090218 0.1441531 0.1603369 0.2026942 0.2192655 0.2615813 0.2832636 0.2915039 0.3035370 0.3043062 0.3960864 0.4425726 0.4664910 0.5226487 0.6835852 0.7737563 0.8217675 0.8374669 0.8792623 0.9223363 0.9326363 1.0467217 1.0786174 1.0952757 1.1549349 1.1967782 1.2614983 1.2966067 1.3210036 1.4151674 1.5125218 1.5728536 1.6117398 1.6960738 1.7351139 1.7726795 1.7911534 1.8239653 1.8756771 1.9195879 1.9515134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1123.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 253.961 Mflops Seclr4(Backtransform (CPU)) : 0.010 582.221 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.36000 0.26667 261 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510762 -3.5488676 -3.5477731 -3.5455887 -3.5421305 -3.5413868 -2.9730387 -2.9728895 -2.1772140 -2.1771532 -2.1767986 -2.1767727 -2.1759375 -2.1759115 -2.1758305 -2.1758159 -2.1747417 -2.1747061 -0.4343135 -0.3952165 0.0365229 0.0529955 0.1192929 0.1462782 0.1597774 0.2032345 0.2191186 0.2590440 0.2829893 0.2903446 0.3035286 0.3043749 0.3995368 0.4472123 0.4748989 0.5211226 0.6628661 0.7561711 0.8117339 0.8345867 0.8761063 0.9084951 0.9469077 1.0662815 1.0934025 1.1236074 1.1640941 1.2038248 1.2553793 1.3020461 1.3338509 1.4060776 1.4934781 1.5618148 1.5783179 1.6897651 1.7372447 1.7692990 1.7888045 1.8278126 1.9013122 1.9069221 1.9284061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1328.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 449.486 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.705 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.36000 0.33333 262 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510763 -3.5488681 -3.5477734 -3.5455889 -3.5421304 -3.5413874 -2.9730382 -2.9728899 -2.1772040 -2.1771598 -2.1767890 -2.1767779 -2.1759318 -2.1759217 -2.1758422 -2.1758076 -2.1747319 -2.1747055 -0.4326748 -0.3971734 0.0344811 0.0484346 0.1289400 0.1478874 0.1589879 0.2037507 0.2189672 0.2567348 0.2825484 0.2890159 0.3035415 0.3044404 0.4067400 0.4492270 0.4783882 0.5233348 0.6492434 0.7308409 0.8083339 0.8321757 0.8716680 0.8930253 0.9705006 1.0744534 1.1091624 1.1552421 1.1706295 1.2097181 1.2478040 1.2890399 1.3730975 1.3983593 1.4613284 1.5520092 1.5728151 1.6598378 1.7317930 1.7733981 1.7963636 1.8235396 1.8807255 1.9013793 1.9569934 1.9981832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1080.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 369.075 Mflops Seclr4(Backtransform (CPU)) : 0.020 297.680 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.08000 0.36000 0.40000 263 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510759 -3.5488682 -3.5477733 -3.5455894 -3.5421313 -3.5413870 -2.9730379 -2.9728902 -2.1772075 -2.1771601 -2.1767891 -2.1767625 -2.1759420 -2.1759299 -2.1758166 -2.1758134 -2.1747318 -2.1747195 -0.4312585 -0.3988385 0.0336935 0.0445453 0.1370346 0.1487040 0.1578747 0.2041510 0.2188384 0.2549850 0.2819967 0.2879666 0.3035659 0.3044978 0.4168346 0.4475528 0.4765783 0.5282795 0.6454076 0.7048237 0.8075923 0.8312919 0.8683107 0.8803642 0.9930671 1.0804618 1.1198260 1.1661967 1.1801494 1.2149799 1.2434069 1.2959598 1.3841273 1.3895325 1.4526575 1.5436381 1.5786530 1.6229315 1.7195597 1.7822066 1.7980398 1.8298270 1.8637162 1.8970205 1.9560069 1.9664758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1123.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 225.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.08000 0.36000 0.46667 264 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510755 -3.5488677 -3.5477735 -3.5455896 -3.5421321 -3.5413865 -2.9730377 -2.9728904 -2.1772072 -2.1771733 -2.1767800 -2.1767742 -2.1759389 -2.1759002 -2.1758202 -2.1758009 -2.1747408 -2.1747317 -0.4304186 -0.3998139 0.0337136 0.0421096 0.1424169 0.1485857 0.1567773 0.2043706 0.2187607 0.2540442 0.2815898 0.2874344 0.3035807 0.3045351 0.4279924 0.4410579 0.4744688 0.5316702 0.6501830 0.6844412 0.8075296 0.8315772 0.8666107 0.8728968 1.0072070 1.0859100 1.1255156 1.1555779 1.1888933 1.2200136 1.2478398 1.3152309 1.3644391 1.3746713 1.4791715 1.5481299 1.5623890 1.6039024 1.7099461 1.7839202 1.8016087 1.8339995 1.8707965 1.8940138 1.9216623 1.9523646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1069.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 247.939 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.40000 0.00000 265 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5506824 -3.5483639 -3.5482837 -3.5459839 -3.5420266 -3.5414861 -2.9730158 -2.9729058 -2.1771836 -2.1771475 -2.1767866 -2.1767813 -2.1759230 -2.1759159 -2.1757950 -2.1757832 -2.1747039 -2.1746955 -0.4284518 -0.3931520 0.0465868 0.0544722 0.0975361 0.1392947 0.1659861 0.1955409 0.2283267 0.2614967 0.2836966 0.2879036 0.2969235 0.2984639 0.3969171 0.4094689 0.4644170 0.5202699 0.7615061 0.7728957 0.8244507 0.8585239 0.8865399 0.9115500 0.9676455 0.9681829 1.0365473 1.0612107 1.1418438 1.1879865 1.2590474 1.3251259 1.3416431 1.4292005 1.6037854 1.6043066 1.6722698 1.6732801 1.7412980 1.7564075 1.7628265 1.7890581 1.8642546 1.9041569 1.9422286 1.9984021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1142.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 117.183 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 2.7 K= 0.08000 0.40000 0.06667 266 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506826 -3.5483639 -3.5482839 -3.5459845 -3.5420269 -3.5414866 -2.9730157 -2.9729058 -2.1771836 -2.1771538 -2.1767918 -2.1767761 -2.1759197 -2.1759153 -2.1758046 -2.1757964 -2.1747104 -2.1747032 -0.4282308 -0.3933872 0.0447017 0.0536563 0.1001783 0.1400594 0.1659118 0.1956240 0.2282924 0.2611644 0.2830690 0.2878797 0.2969151 0.2984688 0.3951922 0.4143579 0.4653021 0.5199656 0.7448410 0.7790243 0.8283017 0.8551025 0.8757181 0.9196073 0.9468708 0.9897394 1.0431459 1.0673412 1.1415966 1.1954842 1.2609203 1.3236909 1.3403195 1.4292001 1.5646150 1.6361392 1.6550402 1.6818141 1.7192180 1.7399144 1.7832666 1.8194830 1.8562202 1.8961410 1.9533860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1224.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 564.997 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.40000 0.13333 267 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506832 -3.5483643 -3.5482835 -3.5459846 -3.5420255 -3.5414865 -2.9730155 -2.9729060 -2.1771850 -2.1771528 -2.1767955 -2.1767794 -2.1759492 -2.1759121 -2.1758314 -2.1757992 -2.1747267 -2.1746970 -0.4275875 -0.3940693 0.0403811 0.0511296 0.1070046 0.1421051 0.1657029 0.1958654 0.2282079 0.2601991 0.2816848 0.2874155 0.2969062 0.2984976 0.3943892 0.4242110 0.4680641 0.5190707 0.7189746 0.7771718 0.8312476 0.8400405 0.8739118 0.9194843 0.9337885 1.0127138 1.0644890 1.0802667 1.1422928 1.2146722 1.2675843 1.3191180 1.3360708 1.4271476 1.5335007 1.6124479 1.6444537 1.6849979 1.7111375 1.7329226 1.8074835 1.8209004 1.8696116 1.9058022 1.9696796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1118.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 240.482 Mflops Seclr4(Backtransform (CPU)) : 0.010 580.307 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.08000 0.40000 0.20000 268 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506831 -3.5483643 -3.5482841 -3.5459854 -3.5420265 -3.5414862 -2.9730152 -2.9729063 -2.1771991 -2.1771646 -2.1768056 -2.1767929 -2.1759513 -2.1759156 -2.1758271 -2.1758026 -2.1747287 -2.1747056 -0.4265878 -0.3951270 0.0355798 0.0472699 0.1159988 0.1448233 0.1653878 0.1962285 0.2280831 0.2587103 0.2801623 0.2861399 0.2968982 0.2985464 0.3970993 0.4349243 0.4729580 0.5177306 0.6922363 0.7630775 0.8209174 0.8347614 0.8733033 0.9059402 0.9404826 1.0379389 1.0833695 1.1058806 1.1451333 1.2372274 1.2830582 1.3102029 1.3287253 1.4200439 1.5153780 1.5731720 1.6179767 1.6741151 1.7228964 1.7307497 1.7914336 1.8467101 1.8945750 1.9313161 1.9748044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1080.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 234.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 586.057 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.08000 0.40000 0.26667 269 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506831 -3.5483645 -3.5482851 -3.5459853 -3.5420270 -3.5414874 -2.9730149 -2.9729066 -2.1771987 -2.1771662 -2.1768095 -2.1767949 -2.1759564 -2.1759278 -2.1758275 -2.1758141 -2.1747374 -2.1747108 -0.4253479 -0.3964347 0.0314382 0.0428109 0.1255550 0.1475239 0.1649589 0.1966628 0.2279334 0.2569156 0.2787961 0.2842580 0.2969119 0.2986109 0.4035005 0.4438722 0.4796788 0.5166570 0.6679193 0.7389326 0.8145776 0.8305925 0.8682391 0.8891236 0.9617825 1.0598039 1.0954625 1.1416822 1.1505618 1.2545803 1.2955966 1.3067510 1.3242868 1.4103561 1.4948336 1.5541263 1.5830652 1.6740248 1.6889141 1.7337567 1.8041289 1.8596795 1.9229123 1.9320713 1.9614810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1026.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 342.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 584.138 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.1 K= 0.08000 0.40000 0.33333 270 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506825 -3.5483639 -3.5482853 -3.5459850 -3.5420268 -3.5414874 -2.9730145 -2.9729068 -2.1771992 -2.1771692 -2.1768051 -2.1767792 -2.1759408 -2.1759286 -2.1758220 -2.1758080 -2.1747327 -2.1747190 -0.4240443 -0.3978026 0.0284740 0.0384710 0.1345274 0.1496263 0.1643743 0.1971039 0.2277960 0.2551397 0.2776469 0.2822941 0.2969284 0.2986892 0.4130041 0.4492406 0.4853732 0.5179927 0.6490326 0.7114866 0.8126235 0.8260477 0.8632929 0.8737200 0.9874652 1.0741347 1.1084471 1.1538050 1.1787170 1.2656359 1.2818681 1.3049831 1.3531003 1.3982813 1.4648128 1.5524853 1.5623862 1.6412054 1.6812659 1.7301152 1.8209824 1.8443043 1.9209973 1.9465695 1.9631823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1335.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 496.133 Mflops Seclr4(Backtransform (CPU)) : 0.010 586.057 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.40000 0.40000 271 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506820 -3.5483644 -3.5482852 -3.5459854 -3.5420272 -3.5414872 -2.9730143 -2.9729071 -2.1772016 -2.1771671 -2.1768048 -2.1767797 -2.1759444 -2.1759276 -2.1758154 -2.1758104 -2.1747321 -2.1747216 -0.4229210 -0.3989776 0.0268109 0.0348942 0.1420277 0.1507028 0.1635885 0.1974699 0.2276836 0.2537092 0.2767111 0.2807893 0.2969396 0.2987551 0.4244786 0.4500715 0.4864996 0.5231209 0.6384862 0.6858982 0.8126007 0.8225857 0.8597167 0.8620766 1.0105301 1.0840728 1.1187277 1.1551868 1.2031466 1.2670752 1.2863638 1.3018471 1.3731645 1.3874494 1.4456890 1.5458795 1.5606684 1.6039781 1.6851181 1.7253635 1.7988881 1.8563765 1.9102482 1.9488231 1.9718222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1348.358 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 302.602 Mflops Seclr4(Backtransform (CPU)) : 0.010 599.270 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.08000 0.40000 0.46667 272 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506822 -3.5483650 -3.5482851 -3.5459860 -3.5420275 -3.5414871 -2.9730142 -2.9729072 -2.1772065 -2.1771748 -2.1768066 -2.1767937 -2.1759481 -2.1759232 -2.1758232 -2.1758059 -2.1747364 -2.1747268 -0.4222562 -0.3996707 0.0262175 0.0327632 0.1472819 0.1503052 0.1628774 0.1976795 0.2276215 0.2529111 0.2761292 0.2800294 0.2969443 0.2987924 0.4361673 0.4455283 0.4853341 0.5278535 0.6368315 0.6677432 0.8131806 0.8207532 0.8548542 0.8586472 1.0243146 1.0923165 1.1239114 1.1496212 1.2134393 1.2705828 1.2941284 1.3100578 1.3571641 1.3824788 1.4588902 1.5369208 1.5517000 1.5908718 1.6871227 1.7226275 1.7828635 1.8524342 1.9286107 1.9558771 1.9608998 1.9861242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1425.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 628.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 99.003 Mflops Seclr4(Backtransform (CPU)) : 0.610 9.233 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 3.9 K= 0.08000 0.44000 0.00000 273 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5502507 -3.5487955 -3.5478595 -3.5464159 -3.5419191 -3.5415916 -2.9729917 -2.9729251 -2.1771889 -2.1771512 -2.1767929 -2.1767758 -2.1759235 -2.1759083 -2.1757907 -2.1757887 -2.1747041 -2.1747032 -0.4191277 -0.3974320 0.0428029 0.0463710 0.1091340 0.1362374 0.1712675 0.1891855 0.2370768 0.2569250 0.2834141 0.2845544 0.2917939 0.2933957 0.3934817 0.4011347 0.4763567 0.5109319 0.7718790 0.7780069 0.8333107 0.8536610 0.8748763 0.8925864 0.9682091 0.9777867 1.0304183 1.0555089 1.1428154 1.1673375 1.3312981 1.3387928 1.3403026 1.4610609 1.5738308 1.6127513 1.6394627 1.6825473 1.7051681 1.7510976 1.7905102 1.7926782 1.8656929 1.9093064 1.9422073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 948.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 271.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.8, HORB = 0.0, DIAG = 1.3 K= 0.08000 0.44000 0.06667 274 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502507 -3.5487962 -3.5478595 -3.5464163 -3.5419193 -3.5415918 -2.9729917 -2.9729251 -2.1771787 -2.1771628 -2.1768058 -2.1767842 -2.1759296 -2.1759237 -2.1758040 -2.1757928 -2.1747099 -2.1747069 -0.4189741 -0.3975575 0.0411085 0.0455328 0.1112752 0.1372358 0.1712211 0.1892355 0.2370430 0.2567719 0.2823944 0.2844859 0.2917960 0.2934091 0.3932766 0.4050591 0.4770685 0.5109706 0.7569008 0.7797210 0.8342387 0.8480719 0.8707341 0.9012430 0.9538854 0.9863726 1.0419562 1.0648876 1.1422973 1.1736899 1.3317014 1.3364180 1.3433361 1.4596788 1.5694833 1.5910512 1.6442076 1.6660794 1.7046660 1.7606932 1.7866785 1.8162863 1.8474598 1.9158530 1.9647085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1468.992 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 958.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 192.025 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.08000 0.44000 0.13333 275 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502510 -3.5487960 -3.5478596 -3.5464168 -3.5419180 -3.5415916 -2.9729916 -2.9729252 -2.1771764 -2.1771664 -2.1768062 -2.1767870 -2.1759267 -2.1759201 -2.1758251 -2.1758016 -2.1747117 -2.1747061 -0.4185283 -0.3979229 0.0370860 0.0429182 0.1169591 0.1399216 0.1710902 0.1893842 0.2369494 0.2563270 0.2803440 0.2835309 0.2918182 0.2934500 0.3952921 0.4137729 0.4792234 0.5110624 0.7316051 0.7699906 0.8312878 0.8363040 0.8738695 0.9015310 0.9456494 0.9985764 1.0695256 1.0835726 1.1428092 1.1918244 1.3301463 1.3363842 1.3465544 1.4550003 1.5467294 1.5829084 1.6025381 1.6590521 1.6975997 1.7519755 1.8004006 1.8440797 1.8568169 1.9318569 1.9977405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 802.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 277.476 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.490 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.44000 0.20000 276 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502508 -3.5487967 -3.5478596 -3.5464177 -3.5419195 -3.5415913 -2.9729914 -2.9729254 -2.1771866 -2.1771719 -2.1768089 -2.1767961 -2.1759547 -2.1759225 -2.1758305 -2.1758055 -2.1747329 -2.1747071 -0.4178379 -0.3984949 0.0323104 0.0389817 0.1246383 0.1435417 0.1708989 0.1896200 0.2368193 0.2555959 0.2780022 0.2815920 0.2918326 0.2935091 0.4008198 0.4246361 0.4828570 0.5111784 0.7037217 0.7484925 0.8227402 0.8330788 0.8700945 0.8889975 0.9571427 1.0197316 1.0893668 1.1110500 1.1485553 1.2199110 1.3229852 1.3386555 1.3496052 1.4461647 1.5259982 1.5605541 1.5834231 1.6323706 1.6854144 1.7165118 1.8233681 1.8755093 1.9047876 1.9458158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 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) 58 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 927.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 366.329 Mflops Seclr4(Backtransform (CPU)) : 0.010 578.397 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.08000 0.44000 0.26667 277 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502501 -3.5487961 -3.5478597 -3.5464176 -3.5419192 -3.5415916 -2.9729912 -2.9729255 -2.1771817 -2.1771646 -2.1768030 -2.1767905 -2.1759441 -2.1759118 -2.1758190 -2.1758080 -2.1747195 -2.1747051 -0.4169865 -0.3992097 0.0278642 0.0345447 0.1328677 0.1472510 0.1706532 0.1899277 0.2366702 0.2546511 0.2758080 0.2791140 0.2918544 0.2935754 0.4095308 0.4357005 0.4878749 0.5114818 0.6768110 0.7210069 0.8183223 0.8291384 0.8620954 0.8730653 0.9806167 1.0435378 1.1003125 1.1309409 1.1708347 1.2529293 1.3099812 1.3362176 1.3573624 1.4346561 1.5042498 1.5390269 1.5799959 1.6069764 1.6656307 1.6774871 1.8538048 1.8960597 1.9428054 1.9523533 1.9899357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 58 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1520.661 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 691.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 137.616 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.981 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.08000 0.44000 0.33333 278 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502507 -3.5487969 -3.5478601 -3.5464181 -3.5419198 -3.5415927 -2.9729910 -2.9729257 -2.1771909 -2.1771715 -2.1768113 -2.1767962 -2.1759572 -2.1759317 -2.1758178 -2.1758127 -2.1747337 -2.1747198 -0.4160980 -0.3999688 0.0243744 0.0303600 0.1405123 0.1503236 0.1703401 0.1902679 0.2365239 0.2536145 0.2740212 0.2766285 0.2918644 0.2936332 0.4204772 0.4447166 0.4931423 0.5129939 0.6538084 0.6929660 0.8160513 0.8246557 0.8552475 0.8591903 1.0067358 1.0638276 1.1102997 1.1387634 1.2033521 1.2769307 1.3011956 1.3298986 1.3718085 1.4206142 1.4764627 1.5369907 1.5662405 1.6025526 1.6233667 1.6635322 1.8607131 1.8864288 1.9427923 1.9763663 1.9970489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2571.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1102.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 261.554 Mflops Seclr4(Backtransform (CPU)) : 0.010 584.344 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.5, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.44000 0.40000 279 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502510 -3.5487969 -3.5478600 -3.5464183 -3.5419203 -3.5415928 -2.9729908 -2.9729258 -2.1771961 -2.1771796 -2.1768085 -2.1768053 -2.1759583 -2.1759510 -2.1758211 -2.1758160 -2.1747359 -2.1747257 -0.4153366 -0.4006288 0.0221282 0.0270466 0.1467039 0.1522347 0.1699580 0.1905836 0.2364091 0.2527150 0.2727801 0.2746679 0.2918721 0.2936815 0.4321672 0.4495928 0.4958461 0.5173961 0.6377321 0.6683949 0.8149144 0.8207979 0.8474274 0.8526670 1.0291121 1.0780754 1.1202563 1.1442644 1.2234099 1.2753795 1.3124879 1.3326833 1.3898114 1.4042138 1.4525995 1.5327029 1.5598070 1.5840815 1.6140334 1.6525294 1.8272822 1.8814433 1.9458019 1.9939785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1348.358 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 449.453 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.590 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.44000 0.46667 280 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502505 -3.5487969 -3.5478599 -3.5464179 -3.5419202 -3.5415923 -2.9729907 -2.9729259 -2.1771922 -2.1771642 -2.1768053 -2.1767964 -2.1759674 -2.1759335 -2.1758273 -2.1758063 -2.1747294 -2.1747248 -0.4148880 -0.4010219 0.0211145 0.0251554 0.1508015 0.1525585 0.1696389 0.1907821 0.2363508 0.2521892 0.2721335 0.2736093 0.2918760 0.2937095 0.4423242 0.4490755 0.4959057 0.5221532 0.6306920 0.6523108 0.8148319 0.8182220 0.8421032 0.8507405 1.0417262 1.0866234 1.1286245 1.1447738 1.2271636 1.2712516 1.3268031 1.3430230 1.3854407 1.4013015 1.4467921 1.5156976 1.5584897 1.5742201 1.6210801 1.6443735 1.8066550 1.8627923 1.9718583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1224.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 445.149 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.48000 0.00000 281 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5497877 -3.5493005 -3.5473619 -3.5468787 -3.5418101 -3.5417003 -2.9729684 -2.9729460 -2.1771827 -2.1771747 -2.1768128 -2.1768108 -2.1759385 -2.1759385 -2.1757995 -2.1757952 -2.1747114 -2.1747107 -0.4106245 -0.4033022 0.0408623 0.0418725 0.1204509 0.1298486 0.1769267 0.1829264 0.2451063 0.2517462 0.2826719 0.2826936 0.2894738 0.2901853 0.3930959 0.3956564 0.4884543 0.5001609 0.7785385 0.7803206 0.8432829 0.8500923 0.8698099 0.8762569 0.9721469 0.9774657 1.0359297 1.0466787 1.1458005 1.1532489 1.3380356 1.3401596 1.4078522 1.4782927 1.5337210 1.5811438 1.6533298 1.6701537 1.7023981 1.7239356 1.8173202 1.8277128 1.8573047 1.8845665 1.9670060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1212.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 434.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.48000 0.06667 282 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497877 -3.5492996 -3.5473619 -3.5468777 -3.5418098 -3.5417004 -2.9729683 -2.9729460 -2.1771806 -2.1771644 -2.1768071 -2.1767913 -2.1759325 -2.1759223 -2.1757987 -2.1757945 -2.1747134 -2.1747072 -0.4105514 -0.4033232 0.0394695 0.0408061 0.1221539 0.1311669 0.1769113 0.1829439 0.2450737 0.2516866 0.2817605 0.2823507 0.2894728 0.2901801 0.3943847 0.3983488 0.4889945 0.5004847 0.7678692 0.7759659 0.8385651 0.8425615 0.8743501 0.8853250 0.9637823 0.9756817 1.0499849 1.0591289 1.1466715 1.1568795 1.3375945 1.3415710 1.4088495 1.4783087 1.5324583 1.5742896 1.6295252 1.6413404 1.7232508 1.7480821 1.8002706 1.8199453 1.8652184 1.9036867 1.9821906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1236.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 255.799 Mflops Seclr4(Backtransform (CPU)) : 0.010 569.216 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.08000 0.48000 0.13333 283 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497877 -3.5492998 -3.5473618 -3.5468781 -3.5418087 -3.5416999 -2.9729683 -2.9729460 -2.1771819 -2.1771725 -2.1768097 -2.1767948 -2.1759211 -2.1759200 -2.1758257 -2.1758172 -2.1747204 -2.1747078 -0.4103423 -0.4033869 0.0359431 0.0377992 0.1267275 0.1347190 0.1768660 0.1829931 0.2449661 0.2515018 0.2798078 0.2808327 0.2894602 0.2901795 0.3989860 0.4052202 0.4905937 0.5014142 0.7451993 0.7585920 0.8320741 0.8341408 0.8783747 0.8875939 0.9615226 0.9799275 1.0772327 1.0827742 1.1517070 1.1690763 1.3366568 1.3432955 1.4119803 1.4780739 1.5289939 1.5553431 1.5902507 1.6106683 1.7177309 1.7401234 1.8147204 1.8357023 1.8889758 1.9294556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1230.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 461.344 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.339 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.48000 0.20000 284 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497871 -3.5492999 -3.5473616 -3.5468787 -3.5418097 -3.5416995 -2.9729682 -2.9729461 -2.1771714 -2.1771654 -2.1768016 -2.1767943 -2.1759318 -2.1759156 -2.1758098 -2.1758065 -2.1747165 -2.1747039 -0.4100222 -0.4034925 0.0314256 0.0335994 0.1329704 0.1395587 0.1768129 0.1830862 0.2448121 0.2512114 0.2772540 0.2784575 0.2894496 0.2901837 0.4068799 0.4149588 0.4932132 0.5028833 0.7174491 0.7327110 0.8265540 0.8305044 0.8708131 0.8769833 0.9769456 0.9983650 1.0971649 1.1054695 1.1675723 1.1928802 1.3328141 1.3419454 1.4175448 1.4768433 1.5222054 1.5365923 1.5517515 1.5912871 1.6810394 1.6982054 1.8567769 1.8832074 1.9184829 1.9540511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1054.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 223.682 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.339 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.08000 0.48000 0.26667 285 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497869 -3.5492998 -3.5473613 -3.5468786 -3.5418097 -3.5416998 -2.9729681 -2.9729461 -2.1771713 -2.1771655 -2.1767980 -2.1767895 -2.1759314 -2.1759225 -2.1758131 -2.1758042 -2.1747166 -2.1747124 -0.4096343 -0.4036335 0.0269089 0.0291138 0.1396311 0.1446414 0.1767646 0.1832309 0.2446266 0.2508340 0.2745879 0.2757202 0.2894493 0.2901995 0.4172588 0.4262445 0.4967434 0.5048404 0.6890465 0.7040298 0.8230071 0.8272221 0.8593983 0.8628283 1.0014580 1.0230057 1.1082366 1.1185279 1.1974617 1.2256654 1.3233525 1.3349765 1.4255481 1.4735862 1.5112640 1.5150430 1.5383641 1.5749291 1.6423341 1.6532030 1.8951946 1.9169692 1.9461297 1.9651298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.5 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2534.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 950.413 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.130 142.785 Mflops Seclr4(Backtransform (CPU)) : 0.750 7.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.08000 0.48000 0.33333 286 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497871 -3.5493001 -3.5473623 -3.5468791 -3.5418107 -3.5417008 -2.9729681 -2.9729462 -2.1771828 -2.1771693 -2.1768062 -2.1767985 -2.1759608 -2.1759415 -2.1758217 -2.1758095 -2.1747383 -2.1747270 -0.4092379 -0.4037939 0.0230949 0.0250852 0.1456729 0.1490821 0.1767260 0.1834190 0.2444395 0.2504158 0.2722241 0.2731099 0.2894490 0.2902163 0.4287945 0.4372830 0.5007861 0.5074704 0.6631756 0.6765140 0.8198495 0.8236480 0.8496679 0.8514844 1.0270066 1.0468062 1.1166181 1.1262428 1.2297020 1.2560458 1.3136069 1.3253763 1.4353127 1.4653955 1.4874376 1.5083454 1.5432087 1.5623237 1.6057285 1.6169711 1.8897069 1.9059191 1.9591969 1.9829256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 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) 58 Time for los (hamilt) : 0.0 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 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2559.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1151.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 383.911 Mflops Seclr4(Backtransform (CPU)) : 0.010 573.048 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.08000 0.48000 0.40000 287 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497874 -3.5493008 -3.5473624 -3.5468790 -3.5418108 -3.5417010 -2.9729680 -2.9729462 -2.1771841 -2.1771772 -2.1768093 -2.1768032 -2.1759679 -2.1759594 -2.1758181 -2.1758132 -2.1747301 -2.1747254 -0.4089047 -0.4039419 0.0204136 0.0220572 0.1503134 0.1522279 0.1766998 0.1836235 0.2442824 0.2500417 0.2705137 0.2710614 0.2894553 0.2902329 0.4395534 0.4457789 0.5041459 0.5112296 0.6430228 0.6536411 0.8167765 0.8201782 0.8422693 0.8457806 1.0476972 1.0647673 1.1258679 1.1341846 1.2439946 1.2632491 1.3214758 1.3318580 1.4441825 1.4511349 1.4626079 1.5085610 1.5448884 1.5601884 1.5781162 1.5948525 1.8541468 1.8746467 1.9871641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 616 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1558.299 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1113.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 222.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 569.184 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 0.08000 0.48000 0.46667 288 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497884 -3.5493003 -3.5473627 -3.5468797 -3.5418100 -3.5417006 -2.9729680 -2.9729462 -2.1771879 -2.1771760 -2.1768185 -2.1768161 -2.1759721 -2.1759710 -2.1758261 -2.1758207 -2.1747205 -2.1747159 -0.4087114 -0.4040342 0.0190618 0.0204166 0.1530262 0.1536517 0.1766809 0.1837593 0.2441914 0.2498178 0.2696839 0.2698710 0.2894622 0.2902384 0.4470019 0.4495823 0.5058503 0.5147269 0.6319862 0.6397672 0.8148310 0.8178315 0.8387628 0.8434886 1.0586564 1.0740947 1.1351101 1.1403983 1.2396700 1.2549661 1.3414599 1.3520065 1.4310491 1.4409261 1.4567422 1.5055592 1.5375497 1.5654276 1.5715965 1.5838886 1.8319038 1.8521971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1069.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 228.104 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.5 K= 0.12000 0.12000 0.00000 289 MATRIX SIZE 598 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5524240 -3.5510887 -3.5455107 -3.5442047 -3.5425514 -3.5409854 -2.9731469 -2.9728292 -2.1772840 -2.1771602 -2.1767516 -2.1767033 -2.1758849 -2.1758549 -2.1758374 -2.1757444 -2.1747408 -2.1747257 -0.4820891 -0.3924979 0.0128689 0.1004981 0.1178297 0.1438998 0.1827781 0.1844427 0.2269347 0.2771909 0.2960282 0.3163843 0.3327069 0.3373478 0.4057662 0.4844907 0.5102367 0.5167659 0.7138343 0.7570917 0.7738508 0.8386775 0.8695591 0.9135222 0.9375297 0.9853822 1.0467706 1.1415186 1.1452096 1.1729666 1.2301294 1.2711542 1.3620605 1.3867623 1.4832118 1.5153788 1.5692709 1.6176161 1.6188846 1.6720842 1.7136658 1.7836977 1.8192856 1.9291831 1.9428100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1125.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 216.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.12000 0.12000 0.06667 290 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524239 -3.5510889 -3.5455107 -3.5442047 -3.5425511 -3.5409867 -2.9731467 -2.9728293 -2.1773008 -2.1771641 -2.1767501 -2.1766923 -2.1758772 -2.1758604 -2.1758239 -2.1757363 -2.1747470 -2.1747182 -0.4816787 -0.3932775 0.0143599 0.0998144 0.1180648 0.1433983 0.1827666 0.1852619 0.2272576 0.2777064 0.2960510 0.3166445 0.3327769 0.3373412 0.4060137 0.4735283 0.5139353 0.5190346 0.7095846 0.7602665 0.7788981 0.8390099 0.8683226 0.9126327 0.9402496 0.9880191 1.0447017 1.1138811 1.1691660 1.1771208 1.2260422 1.2754965 1.3555439 1.3970331 1.4832939 1.5157876 1.5699076 1.5816269 1.6461294 1.6655744 1.7297406 1.7928314 1.8180991 1.9189770 1.9221248 1.9723935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1296.170 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 445.149 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.12000 0.13333 291 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524254 -3.5510899 -3.5455106 -3.5442051 -3.5425507 -3.5409907 -2.9731462 -2.9728299 -2.1773082 -2.1771616 -2.1767326 -2.1766998 -2.1759055 -2.1758744 -2.1758428 -2.1757801 -2.1747719 -2.1747466 -0.4804836 -0.3955073 0.0186735 0.0978354 0.1187040 0.1420658 0.1827300 0.1874947 0.2281147 0.2793104 0.2961324 0.3173831 0.3329721 0.3373329 0.4067616 0.4545258 0.5062102 0.5310569 0.7019828 0.7662657 0.7932333 0.8400206 0.8646172 0.9101211 0.9453413 0.9976850 1.0363234 1.0931213 1.1571304 1.2127366 1.2173855 1.2863841 1.3503075 1.4110879 1.4752699 1.5167408 1.5703639 1.5729772 1.6102311 1.7125318 1.7418657 1.7837653 1.8445997 1.8840066 1.8873757 1.9411728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1296.170 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 497.964 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.12000 0.20000 292 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524252 -3.5510900 -3.5455110 -3.5442054 -3.5425493 -3.5409907 -2.9731453 -2.9728307 -2.1773059 -2.1771840 -2.1767329 -2.1767017 -2.1759036 -2.1758849 -2.1758472 -2.1757820 -2.1747725 -2.1747286 -0.4786186 -0.3988736 0.0253561 0.0947198 0.1196591 0.1403087 0.1826805 0.1906219 0.2292099 0.2821320 0.2962799 0.3184656 0.3332907 0.3373119 0.4080557 0.4344417 0.4953861 0.5384833 0.6982501 0.7715614 0.8148184 0.8418249 0.8582673 0.9064919 0.9483128 1.0092142 1.0277685 1.0823717 1.1355393 1.2113019 1.2495491 1.2983210 1.3536940 1.4149823 1.4580535 1.5166784 1.5807065 1.5855535 1.5874359 1.7370115 1.7449573 1.7544090 1.8374534 1.8663114 1.8848257 1.9319541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 472.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.12000 0.26667 293 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524252 -3.5510889 -3.5455110 -3.5442054 -3.5425494 -3.5409904 -2.9731444 -2.9728316 -2.1772986 -2.1771885 -2.1767300 -2.1766898 -2.1758986 -2.1758671 -2.1758134 -2.1757875 -2.1747444 -2.1747168 -0.4762944 -0.4028896 0.0337166 0.0906132 0.1207810 0.1385180 0.1826314 0.1940339 0.2302277 0.2862274 0.2964568 0.3196651 0.3336861 0.3372967 0.4099060 0.4150436 0.4834289 0.5398857 0.7019540 0.7753851 0.8384519 0.8471019 0.8489170 0.9028306 0.9484502 0.9966394 1.0481803 1.0768423 1.1055639 1.2113308 1.2875887 1.3033879 1.3628021 1.4069821 1.4488762 1.5144382 1.5686796 1.6002868 1.6187711 1.7153410 1.7168728 1.7350175 1.8052750 1.8834939 1.8951168 1.9624238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3528.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.220 95.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 217.137 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 3.6 K= 0.12000 0.12000 0.33333 294 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524245 -3.5510880 -3.5455109 -3.5442053 -3.5425494 -3.5409903 -2.9731435 -2.9728324 -2.1772780 -2.1771866 -2.1767225 -2.1766875 -2.1758919 -2.1758379 -2.1758160 -2.1758027 -2.1747382 -2.1747124 -0.4738426 -0.4069288 0.0429133 0.0856304 0.1219130 0.1369683 0.1825917 0.1971696 0.2309549 0.2914627 0.2966314 0.3205767 0.3340938 0.3372797 0.3977168 0.4122460 0.4720501 0.5369353 0.7125550 0.7778567 0.8366101 0.8446138 0.8704883 0.9029304 0.9459035 0.9841474 1.0642656 1.0703822 1.0839133 1.2171958 1.2960418 1.3251834 1.3606332 1.4087434 1.4579648 1.5118811 1.5596591 1.6138100 1.6502763 1.6713937 1.6784038 1.7214708 1.7994685 1.8707355 1.9259573 1.9727271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.830 345.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.1 K= 0.12000 0.12000 0.40000 295 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524247 -3.5510881 -3.5455110 -3.5442075 -3.5425498 -3.5409905 -2.9731428 -2.9728331 -2.1772759 -2.1771908 -2.1767293 -2.1767151 -2.1759023 -2.1758424 -2.1758206 -2.1757936 -2.1747446 -2.1747267 -0.4717259 -0.4102662 0.0519679 0.0799562 0.1228588 0.1358422 0.1825533 0.1995565 0.2313447 0.2967742 0.2971366 0.3207316 0.3344449 0.3372572 0.3841610 0.4147361 0.4628259 0.5327633 0.7265381 0.7790942 0.8228774 0.8470292 0.8825819 0.9216411 0.9414947 0.9783166 1.0326203 1.0615745 1.1082521 1.2279396 1.2797458 1.3309161 1.3742974 1.4271312 1.4820607 1.5098141 1.5499669 1.6087121 1.6220118 1.6252551 1.6995433 1.7331488 1.8049000 1.8591168 1.9023143 1.9397898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 327.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.12000 0.12000 0.46667 296 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524251 -3.5510886 -3.5455114 -3.5442075 -3.5425497 -3.5409906 -2.9731424 -2.9728335 -2.1772773 -2.1771958 -2.1767351 -2.1767200 -2.1758783 -2.1758436 -2.1758117 -2.1757975 -2.1747359 -2.1747223 -0.4704739 -0.4121796 0.0592135 0.0745936 0.1234052 0.1352544 0.1825383 0.2008440 0.2314918 0.2968513 0.3014246 0.3201567 0.3346441 0.3372433 0.3765068 0.4165306 0.4574487 0.5300007 0.7378302 0.7791992 0.8124183 0.8484427 0.8830865 0.9382189 0.9555337 0.9767197 0.9943040 1.0587884 1.1251329 1.2425336 1.2610454 1.3164406 1.4048504 1.4410863 1.5079980 1.5098611 1.5390550 1.5851983 1.5922206 1.6015740 1.7278692 1.7543541 1.8103173 1.8534004 1.8720462 1.9067949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1131.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.890 321.980 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.12000 0.16000 0.00000 297 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524345 -3.5506885 -3.5459148 -3.5442051 -3.5425049 -3.5410299 -2.9731340 -2.9728346 -2.1772834 -2.1771452 -2.1767354 -2.1767242 -2.1758890 -2.1758562 -2.1758556 -2.1757354 -2.1747374 -2.1747224 -0.4767696 -0.3910334 0.0193508 0.1035557 0.1112410 0.1459590 0.1694725 0.1862263 0.2243638 0.2782608 0.2941977 0.3077604 0.3273179 0.3336977 0.4079828 0.4812430 0.4871953 0.5134316 0.7327684 0.7534003 0.7784630 0.8623040 0.8858593 0.9307324 0.9462913 0.9603209 1.0165075 1.1219793 1.1480353 1.1807544 1.2288710 1.3028538 1.3479706 1.3854821 1.4756635 1.5333207 1.5759580 1.6033941 1.6303846 1.6998350 1.7381525 1.8165351 1.8169238 1.9433227 1.9699853 1.9873758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 236.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.12000 0.16000 0.06667 298 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524351 -3.5506885 -3.5459146 -3.5442048 -3.5425044 -3.5410303 -2.9731338 -2.9728347 -2.1772965 -2.1771494 -2.1767362 -2.1767174 -2.1758994 -2.1758554 -2.1758540 -2.1757557 -2.1747376 -2.1747233 -0.4763683 -0.3917703 0.0206870 0.1021966 0.1122015 0.1453158 0.1704601 0.1862133 0.2246523 0.2785895 0.2943560 0.3080185 0.3273614 0.3336914 0.4082284 0.4673411 0.4946194 0.5158743 0.7247855 0.7613523 0.7815640 0.8617197 0.8833253 0.9304892 0.9472323 0.9658736 1.0145278 1.1062440 1.1684067 1.1761969 1.2255540 1.3059723 1.3451980 1.3927597 1.4758721 1.5327065 1.5682685 1.5956171 1.6502041 1.6806507 1.7587473 1.8021043 1.8314470 1.9312792 1.9593854 1.9677426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 948.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 215.474 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.12000 0.16000 0.13333 299 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524352 -3.5506891 -3.5459143 -3.5442049 -3.5425042 -3.5410329 -2.9731333 -2.9728353 -2.1772907 -2.1771514 -2.1767346 -2.1767113 -2.1759043 -2.1758775 -2.1758490 -2.1757681 -2.1747604 -2.1747407 -0.4752000 -0.3938800 0.0245510 0.0990705 0.1141675 0.1437124 0.1730350 0.1861681 0.2254034 0.2796081 0.2948166 0.3087657 0.3274888 0.3336827 0.4089846 0.4494271 0.4918414 0.5247606 0.7123553 0.7754546 0.7900749 0.8590623 0.8788352 0.9291667 0.9445965 0.9834888 1.0104114 1.0877784 1.1615682 1.1992600 1.2211900 1.3132521 1.3416060 1.4074829 1.4710085 1.5324720 1.5671351 1.5909134 1.6284541 1.7105659 1.7713054 1.7773398 1.8612446 1.9002322 1.9197047 1.9559426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1142.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 413.489 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.16000 0.20000 300 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524354 -3.5506891 -3.5459145 -3.5442051 -3.5425023 -3.5410333 -2.9731325 -2.9728360 -2.1772863 -2.1771579 -2.1767269 -2.1767154 -2.1759038 -2.1758763 -2.1758512 -2.1757780 -2.1747388 -2.1747212 -0.4733764 -0.3970720 0.0305311 0.0950188 0.1163404 0.1417527 0.1764581 0.1861064 0.2263322 0.2813571 0.2956301 0.3099446 0.3276956 0.3336600 0.4102933 0.4315151 0.4823313 0.5332686 0.7038371 0.7859371 0.8076402 0.8521538 0.8762433 0.9271584 0.9387926 0.9908388 1.0225474 1.0741103 1.1376779 1.2108333 1.2417989 1.3184257 1.3433733 1.4171944 1.4635764 1.5356754 1.5741146 1.5956849 1.6042751 1.7353794 1.7470030 1.7811373 1.8427769 1.8859248 1.9097055 1.9592629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1425.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 459.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.16000 0.26667 301 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524356 -3.5506884 -3.5459145 -3.5442053 -3.5425025 -3.5410338 -2.9731316 -2.9728368 -2.1772708 -2.1771643 -2.1767154 -2.1767091 -2.1759063 -2.1758511 -2.1758411 -2.1757918 -2.1747326 -2.1747099 -0.4711033 -0.4008905 0.0380106 0.0902879 0.1184766 0.1398750 0.1800523 0.1860481 0.2271363 0.2836841 0.2968724 0.3114323 0.3279539 0.3336382 0.4119761 0.4148441 0.4707660 0.5370663 0.7031486 0.7913332 0.8317799 0.8416570 0.8760243 0.9251680 0.9323019 0.9840450 1.0460693 1.0699986 1.1071717 1.2130146 1.2766509 1.3153415 1.3530092 1.4141081 1.4658854 1.5370274 1.5766813 1.5896697 1.6233808 1.7011312 1.7453073 1.7617301 1.8185990 1.8966675 1.9104176 1.9824865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 2 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) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2340.499 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1053.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 222.905 Mflops Seclr4(Backtransform (CPU)) : 0.010 566.440 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.5, HORB = 0.0, DIAG = 1.5 K= 0.12000 0.16000 0.33333 302 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524353 -3.5506879 -3.5459143 -3.5442053 -3.5425025 -3.5410332 -2.9731308 -2.9728376 -2.1772652 -2.1771682 -2.1767118 -2.1767072 -2.1758959 -2.1758359 -2.1758229 -2.1757923 -2.1747252 -2.1747161 -0.4687040 -0.4047421 0.0462661 0.0849553 0.1204227 0.1383232 0.1832800 0.1860049 0.2276258 0.2861237 0.2986873 0.3130467 0.3282307 0.3336147 0.3995262 0.4149061 0.4593570 0.5362746 0.7110600 0.7944833 0.8215893 0.8637865 0.8775677 0.9237401 0.9273802 0.9783490 1.0417290 1.0740412 1.0958737 1.2188761 1.2912612 1.3215645 1.3661628 1.4047694 1.4835942 1.5327982 1.5620355 1.6020849 1.6506494 1.6718100 1.7092144 1.7336551 1.8238698 1.8954437 1.9226790 1.9681791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1018.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 261.587 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.3 K= 0.12000 0.16000 0.40000 303 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524359 -3.5506883 -3.5459149 -3.5442050 -3.5425034 -3.5410336 -2.9731301 -2.9728383 -2.1772604 -2.1771773 -2.1767158 -2.1767118 -2.1759031 -2.1758492 -2.1758321 -2.1757882 -2.1747352 -2.1747268 -0.4666311 -0.4079339 0.0545205 0.0791199 0.1219460 0.1372250 0.1856806 0.1859996 0.2278045 0.2880051 0.3008932 0.3145337 0.3284619 0.3335936 0.3878546 0.4179347 0.4496671 0.5334050 0.7252752 0.7952790 0.8030060 0.8762294 0.8934127 0.9234255 0.9284034 0.9754437 1.0223224 1.0490716 1.1255264 1.2286350 1.2757507 1.3326962 1.3822068 1.4133251 1.5062061 1.5290579 1.5405872 1.6099237 1.6352630 1.6562122 1.6926242 1.7380514 1.8347090 1.8728064 1.8974901 1.9655335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1182.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.980 289.491 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.12000 0.16000 0.46667 304 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524359 -3.5506883 -3.5459149 -3.5442053 -3.5425030 -3.5410337 -2.9731297 -2.9728386 -2.1772584 -2.1771880 -2.1767175 -2.1767119 -2.1758838 -2.1758471 -2.1758097 -2.1757969 -2.1747289 -2.1747115 -0.4654041 -0.4097672 0.0615320 0.0734745 0.1227995 0.1366602 0.1859517 0.1870163 0.2278320 0.2889537 0.3025522 0.3155164 0.3285879 0.3335763 0.3812200 0.4205304 0.4435279 0.5311960 0.7403024 0.7830147 0.7985033 0.8772177 0.9049961 0.9224202 0.9473139 0.9736525 0.9932676 1.0397900 1.1451039 1.2416469 1.2580285 1.3235137 1.4110294 1.4255459 1.5036658 1.5206101 1.5519183 1.6083892 1.6109854 1.6225921 1.7179073 1.7540970 1.8427179 1.8454210 1.8796872 1.9445474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1085.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 432.004 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.20000 0.00000 305 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523813 -3.5502516 -3.5463567 -3.5442706 -3.5424458 -3.5410852 -2.9731181 -2.9728417 -2.1772686 -2.1771480 -2.1767446 -2.1767368 -2.1759240 -2.1758725 -2.1758440 -2.1757735 -2.1747348 -2.1747203 -0.4701432 -0.3894935 0.0273232 0.1034792 0.1058416 0.1483538 0.1533758 0.1908611 0.2210589 0.2794344 0.2876624 0.3035674 0.3223161 0.3290512 0.4113824 0.4635170 0.4740587 0.5127415 0.7432256 0.7482952 0.7913843 0.8773168 0.9189273 0.9215167 0.9470289 0.9769300 0.9880521 1.0977793 1.1531078 1.1840884 1.2136201 1.3294116 1.3371155 1.4001708 1.4799870 1.5450655 1.5688147 1.5897831 1.6637695 1.7350379 1.7636611 1.8073350 1.8571589 1.9339242 1.9578556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 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) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.5 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1276.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 445.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.20000 0.06667 306 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523809 -3.5502515 -3.5463573 -3.5442704 -3.5424460 -3.5410849 -2.9731180 -2.9728418 -2.1772729 -2.1771489 -2.1767442 -2.1767304 -2.1759126 -2.1758692 -2.1758511 -2.1757594 -2.1747351 -2.1747212 -0.4697552 -0.3901748 0.0284157 0.1007692 0.1082523 0.1470763 0.1550551 0.1908331 0.2213156 0.2790290 0.2885163 0.3037117 0.3223609 0.3290445 0.4116374 0.4530227 0.4807664 0.5136096 0.7300643 0.7613775 0.7935087 0.8726338 0.9146726 0.9228514 0.9573140 0.9733702 0.9899096 1.0917239 1.1637287 1.1790304 1.2104415 1.3293194 1.3460294 1.3969036 1.4808235 1.5374626 1.5751420 1.5931467 1.6694392 1.7089933 1.7875110 1.7947255 1.8656568 1.9425201 1.9488636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1038.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 257.424 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.12000 0.20000 0.13333 307 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523808 -3.5502518 -3.5463572 -3.5442705 -3.5424455 -3.5410858 -2.9731175 -2.9728423 -2.1772752 -2.1771579 -2.1767431 -2.1767249 -2.1759031 -2.1758602 -2.1758503 -2.1757678 -2.1747305 -2.1747176 -0.4686251 -0.3921280 0.0315703 0.0967585 0.1113904 0.1449920 0.1582685 0.1907682 0.2219873 0.2782524 0.2906518 0.3041403 0.3224838 0.3290281 0.4123899 0.4381081 0.4820382 0.5187402 0.7148118 0.7786249 0.7986967 0.8618869 0.9101775 0.9223282 0.9589391 0.9851107 0.9949415 1.0801699 1.1626457 1.1885821 1.2063268 1.3321573 1.3560551 1.3971890 1.4798161 1.5361125 1.5841517 1.5919838 1.6557049 1.7174073 1.7536847 1.8183477 1.8841635 1.9210246 1.9592783 1.9694178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1090.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 277.038 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.12000 0.20000 0.20000 308 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523811 -3.5502517 -3.5463573 -3.5442708 -3.5424437 -3.5410876 -2.9731168 -2.9728430 -2.1772571 -2.1771731 -2.1767405 -2.1767254 -2.1759023 -2.1758654 -2.1758549 -2.1757841 -2.1747411 -2.1747118 -0.4668613 -0.3950910 0.0364428 0.0922502 0.1145238 0.1430579 0.1618560 0.1906837 0.2228078 0.2776696 0.2935075 0.3048437 0.3226826 0.3289994 0.4136768 0.4236516 0.4748123 0.5267975 0.7028277 0.7955299 0.8084810 0.8479093 0.9068716 0.9193452 0.9514690 0.9893787 1.0199970 1.0703386 1.1394697 1.2027599 1.2211871 1.3308644 1.3554886 1.4119729 1.4823314 1.5390114 1.5831429 1.5998827 1.6300075 1.7168638 1.7560192 1.8204508 1.8640325 1.9136494 1.9445392 1.9782097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1194.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 333.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 1.1 K= 0.12000 0.20000 0.26667 309 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523810 -3.5502515 -3.5463571 -3.5442702 -3.5424437 -3.5410877 -2.9731159 -2.9728438 -2.1772431 -2.1771671 -2.1767340 -2.1767296 -2.1759071 -2.1758639 -2.1758478 -2.1757815 -2.1747315 -2.1747078 -0.4646618 -0.3986472 0.0425380 0.0873027 0.1175926 0.1414352 0.1653728 0.1906058 0.2234837 0.2774935 0.2966885 0.3058141 0.3229418 0.3289726 0.4106793 0.4155472 0.4638521 0.5326283 0.6979873 0.8026875 0.8251376 0.8361237 0.9052212 0.9138739 0.9480308 0.9894571 1.0309463 1.0802189 1.1118177 1.2060433 1.2517564 1.3178871 1.3640728 1.4208115 1.4930343 1.5422120 1.5757789 1.6094682 1.6212068 1.6897131 1.7771645 1.7904718 1.8450420 1.9088229 1.9380839 1.9759205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1425.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 231.813 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.12000 0.20000 0.33333 310 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523813 -3.5502513 -3.5463570 -3.5442701 -3.5424441 -3.5410879 -2.9731151 -2.9728445 -2.1772393 -2.1771720 -2.1767295 -2.1767162 -2.1759169 -2.1758480 -2.1758418 -2.1757932 -2.1747280 -2.1747083 -0.4623391 -0.4022489 0.0493148 0.0819532 0.1203991 0.1401758 0.1684500 0.1905482 0.2238434 0.2776827 0.2997595 0.3070533 0.3232180 0.3289437 0.3999168 0.4180593 0.4522064 0.5343083 0.7023830 0.8019834 0.8110722 0.8607144 0.9053620 0.9082927 0.9475772 0.9905032 1.0187267 1.0814460 1.1127353 1.2124303 1.2699346 1.3125956 1.3795762 1.4133892 1.5082180 1.5452632 1.5665171 1.6089126 1.6383450 1.6713234 1.7523983 1.7575309 1.8569129 1.8879945 1.9490939 1.9563476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1018.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 212.783 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.12000 0.20000 0.40000 311 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523820 -3.5502515 -3.5463574 -3.5442702 -3.5424453 -3.5410878 -2.9731145 -2.9728451 -2.1772368 -2.1771828 -2.1767247 -2.1767134 -2.1759001 -2.1758479 -2.1758339 -2.1757998 -2.1747362 -2.1747191 -0.4603308 -0.4052442 0.0562757 0.0762293 0.1226122 0.1393125 0.1707403 0.1905124 0.2239121 0.2780273 0.3020822 0.3084956 0.3234591 0.3289274 0.3920394 0.4213893 0.4416455 0.5331660 0.7152585 0.7813199 0.8100350 0.8879400 0.9036093 0.9088801 0.9470518 0.9934596 1.0028728 1.0529965 1.1445300 1.2218228 1.2608442 1.3271527 1.3859619 1.4167306 1.5029975 1.5448140 1.5690379 1.6251924 1.6452666 1.6586002 1.7107381 1.7531280 1.8460230 1.8713023 1.9333577 1.9868128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7021.496 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1239.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 438.843 Mflops Seclr4(Backtransform (CPU)) : 0.010 566.440 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.20000 0.46667 312 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523820 -3.5502515 -3.5463572 -3.5442699 -3.5424445 -3.5410879 -2.9731142 -2.9728454 -2.1772349 -2.1771839 -2.1767215 -2.1767126 -2.1758890 -2.1758485 -2.1758119 -2.1757889 -2.1747250 -2.1747123 -0.4591407 -0.4069694 0.0628994 0.0703175 0.1238491 0.1388739 0.1719650 0.1904976 0.2238725 0.2782839 0.3032369 0.3096200 0.3236096 0.3289225 0.3878118 0.4256602 0.4333918 0.5317427 0.7340226 0.7575659 0.8107909 0.8991568 0.9037971 0.9216338 0.9430974 0.9857017 1.0038658 1.0311208 1.1656219 1.2330924 1.2461451 1.3295684 1.3987997 1.4218106 1.4988100 1.5224928 1.6001180 1.6298472 1.6310742 1.6605972 1.6925777 1.7570851 1.8172807 1.8755272 1.9242427 1.9872227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1212.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 342.223 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.12000 0.24000 0.00000 313 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522631 -3.5497850 -3.5468311 -3.5443985 -3.5423763 -3.5411504 -2.9730997 -2.9728506 -2.1772409 -2.1771548 -2.1767552 -2.1767507 -2.1759334 -2.1758839 -2.1758323 -2.1757772 -2.1747404 -2.1747100 -0.4623800 -0.3881348 0.0363052 0.0952728 0.1040558 0.1406683 0.1511280 0.1966038 0.2170257 0.2793846 0.2805663 0.3007015 0.3182879 0.3235205 0.4157831 0.4428685 0.4632723 0.5114431 0.7386156 0.7607239 0.8025519 0.8856623 0.8986714 0.9458298 0.9629915 0.9707866 0.9999282 1.0775018 1.1557215 1.1913706 1.1943655 1.3059978 1.3598259 1.4323141 1.4905832 1.5325420 1.5664298 1.6089550 1.7023886 1.7677899 1.7813119 1.7994841 1.8913119 1.9085675 1.9620216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1296.170 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 296.766 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.12000 0.24000 0.06667 314 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522631 -3.5497850 -3.5468317 -3.5443986 -3.5423767 -3.5411501 -2.9730995 -2.9728507 -2.1772487 -2.1771517 -2.1767611 -2.1767515 -2.1759310 -2.1758907 -2.1758411 -2.1757795 -2.1747395 -2.1747112 -0.4620102 -0.3887474 0.0369980 0.0937617 0.1055463 0.1408906 0.1513018 0.1965645 0.2172591 0.2767712 0.2834776 0.3007807 0.3183423 0.3235097 0.4160221 0.4357907 0.4689825 0.5111464 0.7289863 0.7703455 0.8037171 0.8753944 0.8988944 0.9513959 0.9646662 0.9722137 1.0014122 1.0773080 1.1605747 1.1819948 1.1957200 1.3145721 1.3631973 1.4197342 1.4921299 1.5330675 1.5798205 1.6071167 1.7035432 1.7365286 1.7711118 1.8244716 1.9069124 1.9184230 1.9552746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1350.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 488.136 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.24000 0.13333 315 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522624 -3.5497844 -3.5468314 -3.5443983 -3.5423759 -3.5411506 -2.9730991 -2.9728511 -2.1772320 -2.1771512 -2.1767549 -2.1767415 -2.1759114 -2.1758733 -2.1758310 -2.1757648 -2.1747288 -2.1746981 -0.4609331 -0.3905064 0.0390036 0.0904192 0.1088608 0.1413805 0.1519053 0.1964725 0.2178721 0.2740700 0.2870909 0.3009998 0.3185081 0.3234877 0.4166787 0.4241815 0.4743963 0.5126144 0.7131114 0.7873420 0.8068663 0.8582422 0.8951129 0.9432846 0.9736547 0.9876566 1.0061921 1.0759221 1.1649019 1.1751175 1.1946950 1.3300814 1.3734636 1.3960563 1.4957353 1.5441500 1.5834240 1.6138046 1.6865909 1.7283158 1.7423851 1.8556473 1.9141908 1.9435119 1.9535759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1276.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 268.002 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 0.12000 0.24000 0.20000 316 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522627 -3.5497850 -3.5468312 -3.5443984 -3.5423743 -3.5411523 -2.9730984 -2.9728518 -2.1772208 -2.1771531 -2.1767526 -2.1767394 -2.1759088 -2.1758828 -2.1758384 -2.1757834 -2.1747357 -2.1746936 -0.4592521 -0.3931835 0.0421228 0.0862476 0.1130110 0.1417757 0.1530227 0.1963582 0.2186199 0.2718763 0.2907804 0.3013290 0.3187547 0.3234556 0.4130187 0.4181880 0.4715382 0.5186889 0.6986252 0.8038972 0.8137799 0.8397801 0.8905826 0.9321445 0.9771877 0.9944680 1.0266443 1.0768878 1.1449367 1.1909734 1.2006187 1.3310100 1.3724615 1.4035012 1.5046992 1.5506132 1.5745240 1.6260205 1.6549096 1.7083968 1.7676711 1.8533368 1.8995659 1.9407853 1.9678793 1.9953767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.230 88.719 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 3.5 K= 0.12000 0.24000 0.26667 317 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522631 -3.5497852 -3.5468309 -3.5443984 -3.5423744 -3.5411525 -2.9730977 -2.9728525 -2.1772167 -2.1771667 -2.1767468 -2.1767347 -2.1759069 -2.1758766 -2.1758356 -2.1757816 -2.1747360 -2.1747036 -0.4571556 -0.3964103 0.0460886 0.0815853 0.1175236 0.1419058 0.1545469 0.1962647 0.2192349 0.2702885 0.2942928 0.3017246 0.3190528 0.3234172 0.4046625 0.4195482 0.4626664 0.5259583 0.6897336 0.8058156 0.8218668 0.8337200 0.8893234 0.9229408 0.9770503 0.9938382 1.0378195 1.0962463 1.1215272 1.1956853 1.2244741 1.3126275 1.3791116 1.4234361 1.5120024 1.5426307 1.5816042 1.6242789 1.6406081 1.6914333 1.8021743 1.8197989 1.8795827 1.9161166 1.9452061 1.9976721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.4 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 235.759 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.12000 0.24000 0.33333 318 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522636 -3.5497854 -3.5468319 -3.5443990 -3.5423753 -3.5411529 -2.9730970 -2.9728531 -2.1772287 -2.1771692 -2.1767445 -2.1767404 -2.1759233 -2.1758753 -2.1758412 -2.1757977 -2.1747366 -2.1747139 -0.4549409 -0.3996938 0.0506325 0.0766230 0.1218357 0.1418475 0.1561234 0.1961934 0.2195500 0.2693004 0.2973331 0.3021161 0.3193373 0.3233830 0.3992010 0.4211523 0.4518134 0.5304680 0.6895034 0.7882260 0.8185040 0.8546179 0.8932451 0.9166933 0.9692772 0.9977675 1.0351273 1.0951675 1.1304628 1.2021698 1.2430687 1.3011969 1.3912839 1.4240596 1.5040283 1.5599112 1.5823346 1.6229372 1.6455280 1.6773929 1.7859899 1.7970639 1.8701247 1.8849514 1.9542525 1.9939366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1206.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 311.228 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.12000 0.24000 0.40000 319 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522640 -3.5497853 -3.5468317 -3.5443988 -3.5423753 -3.5411531 -2.9730964 -2.9728537 -2.1772217 -2.1771735 -2.1767420 -2.1767367 -2.1759218 -2.1758692 -2.1758399 -2.1758006 -2.1747346 -2.1747094 -0.4530242 -0.4024369 0.0555118 0.0715166 0.1252604 0.1417655 0.1573782 0.1961576 0.2195987 0.2688100 0.2995623 0.3024531 0.3195576 0.3233811 0.3967604 0.4226161 0.4418584 0.5317082 0.6983650 0.7641603 0.8195295 0.8702267 0.9016676 0.9149982 0.9580440 1.0050750 1.0309480 1.0685694 1.1628424 1.2117164 1.2405703 1.3139239 1.3898571 1.4170445 1.4947144 1.5712566 1.5983368 1.6321709 1.6535617 1.6650182 1.7483461 1.7770887 1.8299640 1.9016395 1.9696725 1.9989730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3510.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 915.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 224.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 557.589 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 0.12000 0.24000 0.46667 320 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522635 -3.5497848 -3.5468317 -3.5443983 -3.5423752 -3.5411526 -2.9730961 -2.9728539 -2.1772162 -2.1771724 -2.1767338 -2.1767303 -2.1758850 -2.1758590 -2.1758219 -2.1757869 -2.1747185 -2.1747098 -0.4518873 -0.4040223 0.0603676 0.0665625 0.1271594 0.1417333 0.1580616 0.1961474 0.2195436 0.2686352 0.3007101 0.3026717 0.3196819 0.3233888 0.3963382 0.4235740 0.4355633 0.5314868 0.7131527 0.7418516 0.8202732 0.8773971 0.9061676 0.9211558 0.9483083 1.0128450 1.0306992 1.0461317 1.1835941 1.2220553 1.2300632 1.3301331 1.3856602 1.4025664 1.5049001 1.5495550 1.6309083 1.6452018 1.6606083 1.6696936 1.7012238 1.7632546 1.8148990 1.9007433 1.9768604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 943.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 258.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.12000 0.28000 0.00000 321 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520821 -3.5492959 -3.5473295 -3.5445879 -3.5422973 -3.5412252 -2.9730792 -2.9728614 -2.1772222 -2.1771297 -2.1767600 -2.1767578 -2.1759447 -2.1759008 -2.1758287 -2.1757815 -2.1747260 -2.1747093 -0.4536982 -0.3872596 0.0451373 0.0880930 0.0942118 0.1364208 0.1543141 0.2033214 0.2123123 0.2715866 0.2815029 0.2968431 0.3152242 0.3172810 0.4208147 0.4256596 0.4503592 0.5091249 0.7401043 0.7702717 0.8122132 0.8816301 0.8877974 0.9425780 0.9489626 1.0065170 1.0210092 1.0671455 1.1530963 1.1824708 1.2102634 1.2819657 1.3670487 1.4765181 1.4863718 1.5291843 1.5747279 1.6448090 1.7376823 1.7768594 1.7965681 1.8122870 1.8581843 1.9123710 1.9720894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1188.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 467.426 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.28000 0.06667 322 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520822 -3.5492955 -3.5473294 -3.5445878 -3.5422968 -3.5412246 -2.9730790 -2.9728615 -2.1772138 -2.1771349 -2.1767624 -2.1767519 -2.1759364 -2.1758899 -2.1758178 -2.1757731 -2.1747146 -2.1746864 -0.4533528 -0.3877905 0.0451475 0.0861046 0.0968356 0.1368032 0.1542080 0.2032624 0.2125385 0.2704909 0.2826735 0.2968956 0.3152846 0.3172704 0.4201997 0.4211189 0.4562205 0.5083367 0.7298892 0.7805904 0.8126944 0.8695922 0.8857272 0.9443979 0.9566288 1.0086028 1.0225557 1.0699485 1.1525785 1.1796628 1.2086799 1.2923172 1.3677390 1.4439686 1.5060968 1.5364083 1.5840735 1.6422500 1.7300236 1.7617803 1.7659772 1.8474828 1.8842814 1.9130212 1.9735717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1096.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 301.383 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.12000 0.28000 0.13333 323 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520826 -3.5492958 -3.5473299 -3.5445879 -3.5422974 -3.5412256 -2.9730787 -2.9728619 -2.1772206 -2.1771376 -2.1767715 -2.1767582 -2.1759339 -2.1758991 -2.1758313 -2.1757843 -2.1747240 -2.1746914 -0.4523477 -0.3893189 0.0452870 0.0825561 0.1021669 0.1378093 0.1539014 0.2031154 0.2131204 0.2681778 0.2851714 0.2970130 0.3154458 0.3172362 0.4111737 0.4218560 0.4652920 0.5073682 0.7122602 0.7980335 0.8145242 0.8490366 0.8799069 0.9352356 0.9758599 1.0156651 1.0286174 1.0774909 1.1518370 1.1773604 1.2034252 1.3151563 1.3696272 1.4082230 1.5206667 1.5503539 1.5882364 1.6473510 1.6974402 1.7394334 1.7628491 1.8784041 1.9146180 1.9287468 1.9791941 1.9989749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 986.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.040 278.310 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.1, HORB = 0.0, DIAG = 1.3 K= 0.12000 0.28000 0.20000 324 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520829 -3.5492961 -3.5473295 -3.5445875 -3.5422949 -3.5412273 -2.9730781 -2.9728624 -2.1772153 -2.1771344 -2.1767634 -2.1767533 -2.1759217 -2.1758984 -2.1758281 -2.1757889 -2.1747296 -2.1746917 -0.4507788 -0.3916533 0.0458000 0.0784889 0.1088324 0.1391323 0.1534222 0.2029635 0.2138353 0.2657522 0.2879119 0.2971598 0.3156685 0.3171957 0.4036610 0.4229994 0.4687643 0.5100956 0.6950914 0.8069872 0.8225597 0.8309286 0.8751856 0.9265806 0.9753842 1.0266086 1.0461638 1.0896900 1.1494963 1.1812538 1.1987889 1.3236223 1.3768570 1.3947199 1.5300317 1.5567515 1.5784364 1.6593393 1.6649195 1.7269915 1.7834671 1.8725171 1.9211586 1.9432868 1.9688994 1.9851728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1289.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 551.588 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.28000 0.26667 325 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520823 -3.5492961 -3.5473301 -3.5445879 -3.5422958 -3.5412273 -2.9730774 -2.9728630 -2.1772139 -2.1771464 -2.1767632 -2.1767490 -2.1759180 -2.1759107 -2.1758367 -2.1757878 -2.1747363 -2.1747087 -0.4488227 -0.3944818 0.0468897 0.0741085 0.1161312 0.1404767 0.1527580 0.2028482 0.2144320 0.2636629 0.2903554 0.2972335 0.3158676 0.3171593 0.3992551 0.4242313 0.4643280 0.5173086 0.6820738 0.7938044 0.8237407 0.8369659 0.8780249 0.9203016 0.9636880 1.0322201 1.0637130 1.1141602 1.1382896 1.1890971 1.2043997 1.3043995 1.3893591 1.4128097 1.5093641 1.5687216 1.5758191 1.6489058 1.6659551 1.7166470 1.8187962 1.8389225 1.8975333 1.9376313 1.9442652 1.9649091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 484.816 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.28000 0.33333 326 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520821 -3.5492963 -3.5473301 -3.5445882 -3.5422958 -3.5412269 -2.9730768 -2.9728636 -2.1772155 -2.1771602 -2.1767643 -2.1767483 -2.1758982 -2.1758893 -2.1758359 -2.1757970 -2.1747331 -2.1747044 -0.4467556 -0.3973754 0.0486262 0.0696587 0.1232047 0.1417340 0.1517806 0.2027901 0.2147641 0.2621224 0.2923286 0.2971169 0.3160032 0.3171468 0.3985659 0.4249210 0.4559587 0.5244661 0.6764183 0.7707612 0.8253409 0.8447779 0.8887614 0.9171763 0.9517959 1.0351998 1.0706662 1.1195989 1.1488241 1.1948951 1.2179638 1.2898699 1.3955934 1.4277046 1.4869588 1.5686431 1.5934692 1.6518981 1.6639045 1.7073763 1.7963659 1.8309538 1.8854776 1.9067330 1.9481018 1.9617310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 991.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 207.778 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 0.12000 0.28000 0.40000 327 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520825 -3.5492960 -3.5473302 -3.5445883 -3.5422963 -3.5412270 -2.9730763 -2.9728641 -2.1772121 -2.1771516 -2.1767751 -2.1767612 -2.1759110 -2.1758823 -2.1758403 -2.1758016 -2.1747327 -2.1747098 -0.4449660 -0.3998062 0.0508630 0.0655052 0.1289772 0.1430986 0.1502994 0.2027777 0.2148418 0.2611636 0.2938070 0.2967347 0.3160727 0.3171542 0.4013620 0.4238260 0.4479380 0.5286755 0.6793900 0.7473302 0.8271714 0.8501349 0.8969133 0.9143335 0.9503294 1.0348116 1.0734271 1.1005566 1.1781625 1.2054975 1.2196733 1.2986014 1.3888680 1.4105497 1.4934304 1.5832934 1.6121281 1.6309420 1.6773740 1.7083233 1.7504388 1.8174409 1.8540325 1.9168693 1.9550758 1.9777413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 252.019 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.12000 0.28000 0.46667 328 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520828 -3.5492961 -3.5473303 -3.5445882 -3.5422971 -3.5412274 -2.9730761 -2.9728643 -2.1772100 -2.1771555 -2.1767737 -2.1767585 -2.1759286 -2.1758844 -2.1758337 -2.1758007 -2.1747306 -2.1747236 -0.4439039 -0.4012177 0.0529212 0.0624584 0.1322354 0.1448044 0.1484120 0.2027846 0.2148096 0.2607229 0.2948349 0.2961759 0.3161068 0.3171594 0.4057885 0.4204509 0.4436138 0.5301751 0.6873905 0.7291863 0.8280921 0.8539542 0.9010010 0.9076088 0.9588625 1.0312860 1.0745569 1.0887824 1.1921144 1.2100211 1.2234240 1.3211893 1.3702449 1.3895388 1.5118840 1.5877306 1.6183274 1.6381563 1.6746919 1.7051894 1.7327541 1.7950500 1.8428728 1.9114538 1.9555611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1188.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 438.661 Mflops Seclr4(Backtransform (CPU)) : 0.010 554.286 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.32000 0.00000 329 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518419 -3.5487912 -3.5478441 -3.5448357 -3.5422090 -3.5413086 -2.9730572 -2.9728741 -2.1771898 -2.1771411 -2.1767650 -2.1767582 -2.1759361 -2.1758999 -2.1758056 -2.1757765 -2.1746985 -2.1746970 -0.4443671 -0.3871970 0.0508877 0.0797785 0.0852249 0.1378412 0.1579368 0.2069845 0.2108022 0.2645993 0.2821075 0.2923890 0.3106351 0.3122193 0.4120088 0.4241118 0.4393665 0.5054897 0.7470230 0.7770282 0.8203446 0.8697508 0.8802450 0.9335451 0.9484730 1.0005316 1.0601356 1.0636582 1.1532935 1.1847632 1.2317634 1.2714786 1.3655762 1.4657073 1.5189892 1.5438131 1.5973643 1.6861759 1.7416459 1.7978523 1.8069874 1.8207633 1.8336834 1.8519976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1276.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 432.004 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.931 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.32000 0.06667 330 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518422 -3.5487916 -3.5478442 -3.5448357 -3.5422094 -3.5413081 -2.9730571 -2.9728742 -2.1771946 -2.1771449 -2.1767715 -2.1767623 -2.1759524 -2.1759081 -2.1758156 -2.1757897 -2.1747172 -2.1746874 -0.4440544 -0.3876353 0.0499447 0.0770669 0.0894112 0.1381954 0.1577927 0.2070745 0.2108493 0.2639438 0.2825395 0.2924405 0.3106213 0.3122468 0.4078412 0.4250542 0.4446278 0.5047030 0.7345649 0.7892395 0.8207552 0.8587194 0.8755328 0.9395754 0.9478685 1.0085434 1.0595318 1.0676920 1.1519369 1.1838504 1.2352040 1.2770176 1.3645119 1.4465249 1.5188721 1.5619147 1.6012082 1.6803774 1.7248040 1.7831061 1.7951001 1.8408924 1.8546918 1.8666797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 986.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 216.002 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.12000 0.32000 0.13333 331 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518417 -3.5487915 -3.5478443 -3.5448357 -3.5422076 -3.5413089 -2.9730568 -2.9728745 -2.1772078 -2.1771390 -2.1767756 -2.1767618 -2.1759409 -2.1759061 -2.1758122 -2.1757817 -2.1747171 -2.1746890 -0.4431441 -0.3888993 0.0477752 0.0732204 0.0970399 0.1391400 0.1573766 0.2073232 0.2109781 0.2622834 0.2835799 0.2925394 0.3105813 0.3123126 0.4013919 0.4263010 0.4552804 0.5029928 0.7142078 0.8045325 0.8244516 0.8373468 0.8689617 0.9305464 0.9577197 1.0271015 1.0657716 1.0761116 1.1510733 1.1833269 1.2338739 1.2977532 1.3594418 1.4154464 1.5296454 1.5684634 1.6104131 1.6806351 1.6923225 1.7678700 1.7933199 1.8472336 1.8891916 1.9013396 1.9735570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1218.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 464.034 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.1, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.32000 0.20000 332 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518417 -3.5487916 -3.5478445 -3.5448357 -3.5422081 -3.5413095 -2.9730563 -2.9728750 -2.1772046 -2.1771430 -2.1767745 -2.1767581 -2.1759366 -2.1759113 -2.1758186 -2.1757878 -2.1747290 -2.1746982 -0.4417245 -0.3908383 0.0455263 0.0691711 0.1060166 0.1403697 0.1566842 0.2076779 0.2111217 0.2601834 0.2847398 0.2925378 0.3105351 0.3123537 0.3971422 0.4276076 0.4643600 0.5028628 0.6941242 0.7977493 0.8247054 0.8376057 0.8658861 0.9224144 0.9524143 1.0525808 1.0702543 1.0988028 1.1541615 1.1842218 1.2248343 1.3155162 1.3566767 1.3994992 1.5378544 1.5542633 1.6095087 1.6686307 1.6984710 1.7609386 1.8020417 1.8489191 1.8897091 1.9245781 1.9550555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1328.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 456.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 593.410 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.32000 0.26667 333 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518418 -3.5487924 -3.5478457 -3.5448363 -3.5422088 -3.5413103 -2.9730557 -2.9728755 -2.1772063 -2.1771647 -2.1767885 -2.1767846 -2.1759283 -2.1759121 -2.1758394 -2.1758107 -2.1747413 -2.1747109 -0.4399557 -0.3932017 0.0439418 0.0649680 0.1154286 0.1415644 0.1556608 0.2080909 0.2111836 0.2581288 0.2857468 0.2922548 0.3104884 0.3123303 0.3963800 0.4287970 0.4663446 0.5079889 0.6771409 0.7755500 0.8236622 0.8416794 0.8766429 0.9179891 0.9395254 1.0702343 1.0773177 1.1323266 1.1577440 1.1883759 1.2143372 1.2980508 1.3859608 1.3975289 1.5053267 1.5733013 1.5881994 1.6744988 1.7044410 1.7530905 1.8203644 1.8380957 1.8810821 1.9164639 1.9308904 1.9951384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1059.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.140 260.287 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 0.12000 0.32000 0.33333 334 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518413 -3.5487921 -3.5478457 -3.5448363 -3.5422087 -3.5413101 -2.9730552 -2.9728760 -2.1772043 -2.1771607 -2.1767822 -2.1767762 -2.1759149 -2.1759105 -2.1758422 -2.1757969 -2.1747352 -2.1747040 -0.4380870 -0.3956351 0.0432899 0.0608909 0.1244607 0.1424897 0.1541934 0.2085453 0.2110787 0.2564476 0.2865460 0.2916296 0.3104778 0.3122733 0.3993350 0.4291560 0.4619655 0.5166313 0.6660045 0.7514610 0.8256091 0.8396698 0.8880491 0.9127744 0.9374862 1.0661299 1.0967334 1.1528294 1.1681447 1.1977864 1.2084518 1.2818422 1.3894614 1.4197761 1.4786616 1.5662104 1.6003976 1.6772122 1.7006181 1.7478169 1.7891334 1.8540340 1.8808185 1.9066183 1.9339865 1.9537802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1059.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 319.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.12000 0.32000 0.40000 335 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518414 -3.5487920 -3.5478457 -3.5448369 -3.5422087 -3.5413103 -2.9730548 -2.9728764 -2.1772109 -2.1771662 -2.1767830 -2.1767767 -2.1759126 -2.1759060 -2.1758208 -2.1758002 -2.1747305 -2.1747055 -0.4364693 -0.3976925 0.0434602 0.0573980 0.1322998 0.1430207 0.1521714 0.2090356 0.2107673 0.2552998 0.2871444 0.2908184 0.3104833 0.3122126 0.4054773 0.4272550 0.4561614 0.5238847 0.6624703 0.7294667 0.8291756 0.8377939 0.8891527 0.9028876 0.9553843 1.0569476 1.1108279 1.1426874 1.1900435 1.2024632 1.2170717 1.2868745 1.3713056 1.4150667 1.4900942 1.5688281 1.6199382 1.6564447 1.6851677 1.7566061 1.7662283 1.8538287 1.8770151 1.9049283 1.9084220 1.9719817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1123.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 274.931 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.12000 0.32000 0.46667 336 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518418 -3.5487919 -3.5478459 -3.5448369 -3.5422097 -3.5413106 -2.9730546 -2.9728766 -2.1772126 -2.1771570 -2.1767846 -2.1767744 -2.1759470 -2.1759005 -2.1758363 -2.1757987 -2.1747359 -2.1747301 -0.4355091 -0.3988928 0.0439366 0.0552121 0.1377611 0.1430466 0.1500803 0.2095139 0.2103449 0.2547288 0.2875255 0.2901960 0.3104997 0.3121788 0.4135814 0.4217544 0.4526790 0.5275445 0.6643953 0.7144378 0.8330494 0.8360998 0.8855476 0.8982639 0.9735263 1.0458792 1.1194886 1.1348790 1.1931475 1.1999299 1.2367922 1.3076418 1.3475077 1.3953360 1.5139516 1.5900107 1.6158788 1.6472998 1.6587414 1.7412309 1.7948804 1.8410570 1.8730191 1.8861621 1.9016831 1.9763956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1001.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 224.274 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.465 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.12000 0.36000 0.00000 337 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515453 -3.5483664 -3.5482799 -3.5451388 -3.5421149 -3.5413995 -2.9730343 -2.9728888 -2.1772054 -2.1771390 -2.1767999 -2.1767811 -2.1759517 -2.1759148 -2.1758053 -2.1757889 -2.1747185 -2.1747008 -0.4347090 -0.3882706 0.0503365 0.0656765 0.0902068 0.1401782 0.1619859 0.2011364 0.2187441 0.2584398 0.2822898 0.2882436 0.3040706 0.3083988 0.4018652 0.4172626 0.4403880 0.5003430 0.7582811 0.7814765 0.8260005 0.8626480 0.8682125 0.9178026 0.9583925 0.9945773 1.0597155 1.0665131 1.1674747 1.2111306 1.2217348 1.3046632 1.3607966 1.4467806 1.5508332 1.5611464 1.6312602 1.7256745 1.7350086 1.7539341 1.7917107 1.7971008 1.8447023 1.8650923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1101.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 285.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.3 K= 0.12000 0.36000 0.06667 338 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515450 -3.5483669 -3.5482799 -3.5451379 -3.5421148 -3.5413999 -2.9730342 -2.9728889 -2.1772082 -2.1771456 -2.1767920 -2.1767815 -2.1759643 -2.1759200 -2.1758063 -2.1757839 -2.1747240 -2.1747059 -0.4344384 -0.3886071 0.0488757 0.0645741 0.0930853 0.1405601 0.1618675 0.2012694 0.2187350 0.2580376 0.2821477 0.2883286 0.3040509 0.3083751 0.3988943 0.4209480 0.4426932 0.4998245 0.7423654 0.7956321 0.8261715 0.8496381 0.8674368 0.9264561 0.9469283 1.0092429 1.0535390 1.0768007 1.1669445 1.2078476 1.2345158 1.3028354 1.3585939 1.4381049 1.5304016 1.5936920 1.6234991 1.7096902 1.7295519 1.7555348 1.7923648 1.8165393 1.8467511 1.8701027 1.9879379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1212.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.830 158.956 Mflops Seclr4(Backtransform (CPU)) : 0.790 7.225 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 2.8 K= 0.12000 0.36000 0.13333 339 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515447 -3.5483668 -3.5482798 -3.5451378 -3.5421134 -3.5413993 -2.9730339 -2.9728891 -2.1771995 -2.1771459 -2.1767803 -2.1767710 -2.1759495 -2.1759161 -2.1758104 -2.1757839 -2.1747187 -2.1746917 -0.4336516 -0.3895802 0.0454598 0.0618852 0.1001805 0.1415752 0.1615168 0.2016364 0.2186878 0.2569374 0.2818418 0.2883985 0.3040146 0.3082803 0.3950991 0.4261312 0.4499650 0.4985062 0.7190365 0.8013057 0.8288080 0.8383182 0.8629103 0.9291309 0.9370640 1.0261520 1.0684034 1.0864274 1.1671473 1.2065392 1.2569461 1.3010978 1.3495979 1.4183153 1.5270038 1.5873264 1.6368214 1.6976523 1.7122558 1.7591739 1.7993337 1.8292142 1.8654045 1.8780824 1.9652859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1001.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 198.512 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.7, HORB = 0.0, DIAG = 1.8 K= 0.12000 0.36000 0.20000 340 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515449 -3.5483671 -3.5482803 -3.5451378 -3.5421140 -3.5413998 -2.9730336 -2.9728895 -2.1771967 -2.1771492 -2.1767875 -2.1767846 -2.1759416 -2.1759134 -2.1758238 -2.1757865 -2.1747194 -2.1746986 -0.4324261 -0.3910810 0.0417036 0.0583354 0.1092287 0.1428986 0.1609248 0.2021699 0.2186049 0.2553886 0.2815123 0.2880926 0.3039699 0.3081109 0.3940355 0.4295371 0.4602049 0.4974917 0.6961451 0.7813048 0.8251216 0.8483781 0.8653706 0.9209926 0.9291372 1.0441686 1.0900278 1.1061178 1.1697098 1.2072027 1.2646580 1.3133594 1.3345327 1.4037968 1.5276070 1.5621337 1.6314026 1.6947329 1.7240267 1.7684038 1.7966670 1.8269942 1.8609698 1.9058548 1.9571110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 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) : 0.4 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1080.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 231.024 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.029 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.12000 0.36000 0.26667 341 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515446 -3.5483680 -3.5482805 -3.5451385 -3.5421147 -3.5414007 -2.9730331 -2.9728899 -2.1771991 -2.1771595 -2.1767978 -2.1767849 -2.1759431 -2.1759213 -2.1758361 -2.1758217 -2.1747377 -2.1747136 -0.4309016 -0.3929216 0.0386028 0.0544103 0.1187735 0.1441715 0.1600409 0.2027667 0.2184932 0.2537136 0.2812558 0.2872531 0.3039336 0.3079139 0.3964210 0.4316687 0.4677435 0.4999389 0.6756423 0.7559067 0.8216596 0.8461588 0.8809813 0.9113771 0.9252340 1.0679177 1.0908328 1.1473874 1.1742266 1.2083809 1.2548706 1.2992660 1.3611556 1.3946321 1.5039850 1.5711424 1.5975794 1.7079621 1.7285929 1.7825341 1.7837109 1.8141212 1.8783038 1.8984670 1.9451504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1064.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 240.482 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.154 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 0.12000 0.36000 0.33333 342 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515444 -3.5483682 -3.5482802 -3.5451386 -3.5421145 -3.5414000 -2.9730327 -2.9728903 -2.1771961 -2.1771649 -2.1767950 -2.1767803 -2.1759253 -2.1759168 -2.1758268 -2.1758009 -2.1747310 -2.1746996 -0.4292932 -0.3948315 0.0365483 0.0506003 0.1278382 0.1451030 0.1587773 0.2033231 0.2183711 0.2522213 0.2811004 0.2860299 0.3039188 0.3077650 0.4019631 0.4325728 0.4683061 0.5081465 0.6596448 0.7314395 0.8191025 0.8437725 0.8830685 0.8990657 0.9432705 1.0829323 1.0956767 1.1736951 1.1875162 1.2101112 1.2456181 1.2833669 1.3771392 1.4014314 1.4831106 1.5699577 1.5918306 1.6974930 1.7159905 1.7805913 1.7932830 1.8082409 1.8646175 1.9257532 1.9327140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1075.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 253.072 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.705 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.5 K= 0.12000 0.36000 0.40000 343 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515439 -3.5483682 -3.5482804 -3.5451387 -3.5421151 -3.5414006 -2.9730324 -2.9728906 -2.1771957 -2.1771662 -2.1767932 -2.1767805 -2.1759477 -2.1759193 -2.1758266 -2.1757991 -2.1747274 -2.1747227 -0.4279021 -0.3964580 0.0355332 0.0474468 0.1356265 0.1454418 0.1571074 0.2037389 0.2182580 0.2511275 0.2810274 0.2848105 0.3039207 0.3076794 0.4096718 0.4314478 0.4650838 0.5176011 0.6500581 0.7106397 0.8183816 0.8426105 0.8734738 0.8945990 0.9694606 1.0735879 1.1162018 1.1673435 1.2003097 1.2239359 1.2466344 1.2861900 1.3525008 1.4187335 1.4840824 1.5640001 1.6076958 1.6605105 1.6985709 1.7816348 1.7957244 1.8274705 1.8429375 1.9215054 1.9600203 1.9735717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1404.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 491.269 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.36000 0.46667 344 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515439 -3.5483680 -3.5482804 -3.5451392 -3.5421152 -3.5414005 -2.9730322 -2.9728908 -2.1771949 -2.1771608 -2.1767875 -2.1767827 -2.1759443 -2.1759090 -2.1758253 -2.1758079 -2.1747306 -2.1747186 -0.4270768 -0.3974124 0.0352410 0.0455814 0.1413002 0.1447311 0.1555809 0.2039582 0.2181885 0.2505588 0.2810173 0.2840437 0.3039273 0.3076442 0.4175779 0.4277131 0.4624309 0.5234049 0.6467389 0.6976259 0.8188875 0.8420843 0.8660327 0.8931292 0.9910318 1.0610525 1.1332836 1.1535235 1.2064847 1.2241297 1.2619382 1.2993074 1.3325251 1.4058038 1.5073282 1.5751926 1.6106146 1.6255246 1.6864317 1.7777981 1.8034278 1.8206209 1.8665038 1.9044539 1.9430000 1.9599744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 447.522 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.40000 0.00000 345 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5511951 -3.5488883 -3.5477690 -3.5454899 -3.5420154 -3.5414960 -2.9730110 -2.9729055 -2.1771933 -2.1771459 -2.1768026 -2.1767871 -2.1759382 -2.1759257 -2.1757963 -2.1757923 -2.1747045 -2.1746998 -0.4250921 -0.3907507 0.0461188 0.0540575 0.1006158 0.1409806 0.1664561 0.1949170 0.2267502 0.2532318 0.2820801 0.2849899 0.2982691 0.3035911 0.3950873 0.4068806 0.4480495 0.4936692 0.7725421 0.7848586 0.8266522 0.8579159 0.8603346 0.8985487 0.9725579 0.9924004 1.0536829 1.0541627 1.1741682 1.2049831 1.2692951 1.3455316 1.3564118 1.4409685 1.5735396 1.5774346 1.6526216 1.6732381 1.7362076 1.7470567 1.7614176 1.7912303 1.8793409 1.8904350 1.9776030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1224.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 466.347 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.40000 0.06667 346 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511959 -3.5488886 -3.5477690 -3.5454893 -3.5420152 -3.5414967 -2.9730110 -2.9729055 -2.1771925 -2.1771467 -2.1768131 -2.1767941 -2.1759368 -2.1759271 -2.1758025 -2.1757989 -2.1747130 -2.1747086 -0.4248755 -0.3909805 0.0446349 0.0533151 0.1028675 0.1414668 0.1663788 0.1950299 0.2267261 0.2530024 0.2814792 0.2850957 0.2982555 0.3035188 0.3933991 0.4109445 0.4493604 0.4934994 0.7521254 0.7991590 0.8246641 0.8487134 0.8631775 0.9067327 0.9527142 1.0090880 1.0435641 1.0752784 1.1734062 1.2119767 1.2712190 1.3428569 1.3538818 1.4370546 1.5435396 1.6131761 1.6322678 1.6757273 1.7348093 1.7410015 1.7747117 1.8050850 1.8776386 1.8791182 1.9793617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1054.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.420 207.930 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.245 Mflops TIME HAMILT (CPU) = 0.5, HNS = 2.7, HORB = 0.0, DIAG = 1.7 K= 0.12000 0.40000 0.13333 347 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511956 -3.5488889 -3.5477688 -3.5454895 -3.5420141 -3.5414959 -2.9730108 -2.9729057 -2.1772032 -2.1771512 -2.1768112 -2.1767958 -2.1759542 -2.1759282 -2.1758183 -2.1757873 -2.1747208 -2.1747050 -0.4242459 -0.3916474 0.0410652 0.0511454 0.1087818 0.1427658 0.1661541 0.1953585 0.2266544 0.2523535 0.2802109 0.2849314 0.2982185 0.3033226 0.3922774 0.4185421 0.4535933 0.4930667 0.7263128 0.7891009 0.8294293 0.8505464 0.8613969 0.9146482 0.9328734 1.0109825 1.0721370 1.0923803 1.1728305 1.2294206 1.2782160 1.3344891 1.3453545 1.4259387 1.5296334 1.5864916 1.6491503 1.6895770 1.7041602 1.7419471 1.8116809 1.8268810 1.8515778 1.8804860 1.9805493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1059.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 274.747 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.3 K= 0.12000 0.40000 0.20000 348 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511960 -3.5488888 -3.5477690 -3.5454892 -3.5420145 -3.5414963 -2.9730105 -2.9729059 -2.1772028 -2.1771543 -2.1768035 -2.1767850 -2.1759572 -2.1759229 -2.1758175 -2.1757909 -2.1747182 -2.1747073 -0.4232674 -0.3926823 0.0369052 0.0478955 0.1167080 0.1444783 0.1657753 0.1958603 0.2265506 0.2513824 0.2788382 0.2840658 0.2981780 0.3030809 0.3941312 0.4256144 0.4610290 0.4927355 0.7010539 0.7636372 0.8274530 0.8531818 0.8727947 0.9075284 0.9242033 1.0228170 1.0994051 1.1158911 1.1742644 1.2478966 1.2917172 1.3203361 1.3335632 1.4134436 1.5249380 1.5576989 1.6434362 1.6789513 1.7163235 1.7470476 1.8074433 1.8356641 1.8640696 1.8976829 1.9760892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1882.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.350 645.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.850 162.787 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.069 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.3 K= 0.12000 0.40000 0.26667 349 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511960 -3.5488888 -3.5477697 -3.5454894 -3.5420148 -3.5414972 -2.9730102 -2.9729062 -2.1771914 -2.1771598 -2.1768043 -2.1767913 -2.1759582 -2.1759266 -2.1758213 -2.1758110 -2.1747359 -2.1747126 -0.4220534 -0.3939610 0.0331818 0.0441430 0.1252192 0.1461650 0.1651985 0.1964619 0.2264277 0.2502544 0.2776363 0.2825613 0.2981480 0.3028765 0.3990582 0.4306402 0.4697137 0.4940925 0.6776522 0.7367876 0.8213633 0.8502202 0.8818619 0.8937054 0.9338036 1.0463333 1.1025573 1.1511927 1.1833160 1.2579155 1.2850070 1.3142785 1.3420906 1.4000657 1.5078829 1.5620178 1.6086568 1.6777588 1.7270707 1.7292248 1.8032486 1.8431144 1.8939895 1.9051152 1.9742471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 58 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1528.140 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.360 636.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 259.007 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.953 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.8, HORB = 0.0, DIAG = 1.6 K= 0.12000 0.40000 0.33333 350 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511959 -3.5488896 -3.5477697 -3.5454899 -3.5420152 -3.5414974 -2.9730099 -2.9729065 -2.1771922 -2.1771712 -2.1768126 -2.1767939 -2.1759564 -2.1759359 -2.1758333 -2.1758230 -2.1747385 -2.1747154 -0.4207767 -0.3953000 0.0304061 0.0404976 0.1332383 0.1474754 0.1643647 0.1970672 0.2263054 0.2491649 0.2767178 0.2807905 0.2981285 0.3027580 0.4063091 0.4334922 0.4743216 0.5005897 0.6577758 0.7119531 0.8153589 0.8482553 0.8704517 0.8899455 0.9589481 1.0731180 1.0996212 1.1613154 1.2096191 1.2531544 1.2795173 1.3044812 1.3710197 1.3875336 1.4943911 1.5774854 1.5787540 1.6778091 1.6862311 1.7293508 1.8092646 1.8411399 1.8916372 1.9392648 1.9632381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 873.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.030 75.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.029 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 4.3 K= 0.12000 0.40000 0.40000 351 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511952 -3.5488896 -3.5477695 -3.5454897 -3.5420150 -3.5414972 -2.9730096 -2.9729067 -2.1771894 -2.1771627 -2.1768085 -2.1767895 -2.1759508 -2.1759336 -2.1758252 -2.1758012 -2.1747241 -2.1747201 -0.4196754 -0.3964504 0.0287246 0.0375410 0.1398783 0.1481840 0.1632964 0.1975674 0.2262114 0.2483206 0.2761238 0.2792330 0.2981226 0.3027145 0.4145064 0.4341664 0.4740107 0.5106170 0.6433747 0.6917552 0.8115664 0.8460303 0.8588677 0.8884301 0.9879210 1.0873790 1.1020209 1.1567790 1.2175911 1.2576769 1.2857486 1.3068559 1.3526885 1.4136726 1.4855208 1.5666675 1.5927868 1.6362804 1.6835789 1.7270902 1.7881371 1.8455641 1.8962167 1.9517448 1.9753222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 840.670 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 299.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 297.680 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.12000 0.40000 0.46667 352 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511946 -3.5488896 -3.5477695 -3.5454901 -3.5420158 -3.5414964 -2.9730095 -2.9729068 -2.1771832 -2.1771698 -2.1767939 -2.1767823 -2.1759528 -2.1759243 -2.1758301 -2.1758107 -2.1747280 -2.1747155 -0.4190234 -0.3971300 0.0280038 0.0358403 0.1441550 0.1481415 0.1623884 0.1978452 0.2261602 0.2478590 0.2758427 0.2783163 0.2981214 0.3026993 0.4212043 0.4328705 0.4726979 0.5177434 0.6359643 0.6798255 0.8101209 0.8428884 0.8541660 0.8875270 1.0111017 1.0764110 1.1219329 1.1447534 1.2189496 1.2524323 1.3035466 1.3178585 1.3362896 1.4164492 1.4946757 1.5720594 1.5907430 1.6071371 1.6826737 1.7264727 1.7742323 1.8332422 1.9284775 1.9534133 1.9633475 1.9969840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 864.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.590 181.132 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.12000 0.44000 0.00000 353 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507999 -3.5494009 -3.5472664 -3.5458832 -3.5419118 -3.5415972 -2.9729879 -2.9729239 -2.1771782 -2.1771469 -2.1768178 -2.1767939 -2.1759412 -2.1759187 -2.1757995 -2.1757890 -2.1747056 -2.1747034 -0.4159172 -0.3948055 0.0420845 0.0458034 0.1125789 0.1388075 0.1713376 0.1885651 0.2342090 0.2489753 0.2816414 0.2828174 0.2941550 0.2984391 0.3914792 0.3985947 0.4572263 0.4856253 0.7874323 0.7885954 0.8225243 0.8509887 0.8602359 0.8812042 0.9870970 0.9937384 1.0400376 1.0454411 1.1772019 1.1921089 1.3390527 1.3553458 1.3631042 1.4657372 1.5746967 1.5860699 1.6119534 1.6489957 1.7081597 1.7139644 1.7965033 1.8235176 1.8967637 1.9019392 1.9723232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1468.992 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 734.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.520 193.288 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.9 K= 0.12000 0.44000 0.06667 354 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508002 -3.5494006 -3.5472664 -3.5458839 -3.5419123 -3.5415977 -2.9729879 -2.9729239 -2.1771785 -2.1771462 -2.1768153 -2.1767911 -2.1759380 -2.1759333 -2.1758065 -2.1758026 -2.1747165 -2.1747094 -0.4157675 -0.3949288 0.0407393 0.0450758 0.1143474 0.1394964 0.1713048 0.1886508 0.2341733 0.2488597 0.2808233 0.2827967 0.2941431 0.2983625 0.3911558 0.4019986 0.4581970 0.4858056 0.7628359 0.7955168 0.8256182 0.8513346 0.8620636 0.8879722 0.9610473 1.0002294 1.0438474 1.0699204 1.1766212 1.1977239 1.3395630 1.3522576 1.3619709 1.4635476 1.5555341 1.5851751 1.6172959 1.6391879 1.7073863 1.7436699 1.7893086 1.8292989 1.8730681 1.9060650 1.9895924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 953.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 233.873 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.12000 0.44000 0.13333 355 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507998 -3.5494009 -3.5472663 -3.5458843 -3.5419107 -3.5415963 -2.9729877 -2.9729240 -2.1771893 -2.1771532 -2.1768122 -2.1767899 -2.1759370 -2.1759310 -2.1758085 -2.1757931 -2.1747107 -2.1746981 -0.4153324 -0.3952881 0.0374155 0.0428861 0.1191037 0.1413506 0.1712130 0.1889087 0.2340856 0.2485230 0.2791583 0.2821295 0.2941123 0.2982000 0.3926053 0.4092646 0.4612240 0.4863547 0.7356606 0.7742464 0.8350499 0.8555151 0.8659402 0.8963434 0.9394420 0.9899481 1.0804947 1.0945844 1.1771355 1.2145130 1.3400512 1.3411141 1.3593928 1.4567366 1.5374233 1.5760849 1.5876641 1.6580321 1.7057035 1.7666195 1.7988058 1.8401912 1.8462915 1.9111829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1242.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 310.623 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.548 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.12000 0.44000 0.20000 356 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508006 -3.5494010 -3.5472665 -3.5458843 -3.5419115 -3.5415973 -2.9729876 -2.9729242 -2.1771898 -2.1771619 -2.1768102 -2.1767993 -2.1759531 -2.1759284 -2.1758143 -2.1757929 -2.1747220 -2.1747074 -0.4146591 -0.3958507 0.0333227 0.0395887 0.1256159 0.1438366 0.1710614 0.1893234 0.2339570 0.2480008 0.2772202 0.2806147 0.2940832 0.2980321 0.3969785 0.4176487 0.4665280 0.4873563 0.7087047 0.7468326 0.8327267 0.8541775 0.8786053 0.8907182 0.9343842 0.9981618 1.1067633 1.1209716 1.1832517 1.2425465 1.3197485 1.3355054 1.3598395 1.4472222 1.5305803 1.5467067 1.5901555 1.6488826 1.6949065 1.7538491 1.8095012 1.8679567 1.8695202 1.9161312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1315.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 445.072 Mflops Seclr4(Backtransform (CPU)) : 0.010 571.096 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.44000 0.26667 357 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508001 -3.5494012 -3.5472663 -3.5458846 -3.5419117 -3.5415971 -2.9729874 -2.9729243 -2.1771899 -2.1771639 -2.1768090 -2.1768036 -2.1759580 -2.1759216 -2.1758125 -2.1758055 -2.1747197 -2.1747074 -0.4138280 -0.3965534 0.0294048 0.0358345 0.1326430 0.1463604 0.1708425 0.1898682 0.2338133 0.2473684 0.2753710 0.2785733 0.2940578 0.2979288 0.4038262 0.4252952 0.4737352 0.4894164 0.6831378 0.7193066 0.8248421 0.8505872 0.8755058 0.8842970 0.9509650 1.0213704 1.1125398 1.1432367 1.2049272 1.2757737 1.2932344 1.3218622 1.3681728 1.4356591 1.5159283 1.5498074 1.5926687 1.6229451 1.6796578 1.7102529 1.8391314 1.8854975 1.9088384 1.9250145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1041.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 242.562 Mflops Seclr4(Backtransform (CPU)) : 0.010 589.907 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.9, HORB = 0.0, DIAG = 1.5 K= 0.12000 0.44000 0.33333 358 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508001 -3.5494014 -3.5472662 -3.5458849 -3.5419118 -3.5415983 -2.9729872 -2.9729245 -2.1771964 -2.1771740 -2.1768045 -2.1767977 -2.1759562 -2.1759403 -2.1758265 -2.1758205 -2.1747438 -2.1747251 -0.4129604 -0.3972996 0.0262489 0.0322728 0.1391489 0.1484400 0.1705206 0.1904712 0.2336757 0.2467283 0.2738394 0.2764484 0.2940423 0.2978855 0.4120477 0.4309027 0.4799368 0.4947520 0.6604857 0.6941791 0.8164350 0.8442151 0.8648237 0.8832631 0.9789870 1.0498950 1.1110179 1.1477114 1.2329562 1.2695816 1.2984320 1.3174703 1.3845586 1.4208504 1.5070781 1.5629699 1.5830677 1.6104569 1.6571736 1.6707492 1.8458733 1.8795426 1.9281379 1.9513123 1.9952998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1528.140 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 565.978 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.272 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.44000 0.40000 359 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507998 -3.5494016 -3.5472668 -3.5458851 -3.5419125 -3.5415975 -2.9729870 -2.9729246 -2.1771827 -2.1771697 -2.1768082 -2.1768031 -2.1759584 -2.1759496 -2.1758183 -2.1758140 -2.1747279 -2.1747165 -0.4122164 -0.3979487 0.0241441 0.0294680 0.1442945 0.1497891 0.1701224 0.1910062 0.2335674 0.2461987 0.2727880 0.2746935 0.2940392 0.2978805 0.4200189 0.4339837 0.4824587 0.5037392 0.6428561 0.6741163 0.8103448 0.8355114 0.8605375 0.8819092 1.0090910 1.0782171 1.1037033 1.1428777 1.2286908 1.2633860 1.3088109 1.3400620 1.3962075 1.4170501 1.4947035 1.5707872 1.5764481 1.6094114 1.6209790 1.6577071 1.8172041 1.8701876 1.9441440 1.9681846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2571.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1102.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 321.494 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.172 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.12000 0.44000 0.46667 360 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507996 -3.5494016 -3.5472674 -3.5458852 -3.5419127 -3.5415979 -2.9729870 -2.9729247 -2.1771831 -2.1771700 -2.1768097 -2.1768019 -2.1759573 -2.1759439 -2.1758349 -2.1758143 -2.1747306 -2.1747238 -0.4117777 -0.3983358 0.0231345 0.0278985 0.1473171 0.1502981 0.1698034 0.1913258 0.2335084 0.2459028 0.2722725 0.2736888 0.2940357 0.2978872 0.4254923 0.4347767 0.4831153 0.5107037 0.6328678 0.6625824 0.8074006 0.8297067 0.8593111 0.8811370 1.0332103 1.0907649 1.1034825 1.1319810 1.2226927 1.2478170 1.3383744 1.3537362 1.3853943 1.4294066 1.4862150 1.5672260 1.5759074 1.5901757 1.6248817 1.6505104 1.7974364 1.8528712 1.9614641 1.9896134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1038.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 215.474 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.6 K= 0.12000 0.48000 0.00000 361 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503646 -3.5498959 -3.5467800 -3.5463159 -3.5418068 -3.5417014 -2.9729654 -2.9729440 -2.1771690 -2.1771612 -2.1768182 -2.1767967 -2.1759474 -2.1759369 -2.1757989 -2.1757949 -2.1747070 -2.1747027 -0.4075874 -0.4004613 0.0401277 0.0412021 0.1238917 0.1330053 0.1766438 0.1824005 0.2404085 0.2450857 0.2813432 0.2816455 0.2926755 0.2943058 0.3908844 0.3932436 0.4669209 0.4765578 0.7931498 0.7956567 0.8244195 0.8378903 0.8643362 0.8705063 0.9970189 0.9971822 1.0322373 1.0362413 1.1798266 1.1841196 1.3562008 1.3609896 1.4150279 1.4835386 1.5351813 1.5718849 1.6196522 1.6356332 1.6827711 1.6916942 1.8460430 1.8563940 1.8839986 1.8854775 1.9965869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1096.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 429.914 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.48000 0.06667 362 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503645 -3.5498955 -3.5467799 -3.5463156 -3.5418069 -3.5417017 -2.9729654 -2.9729440 -2.1771683 -2.1771554 -2.1768178 -2.1767962 -2.1759468 -2.1759289 -2.1758031 -2.1758002 -2.1747134 -2.1747091 -0.4075169 -0.4004829 0.0390015 0.0403140 0.1252461 0.1339933 0.1766523 0.1824495 0.2403700 0.2450250 0.2806530 0.2813052 0.2926678 0.2942724 0.3919311 0.3955748 0.4676534 0.4770386 0.7740088 0.7853987 0.8348483 0.8460227 0.8661840 0.8743062 0.9721393 0.9858747 1.0521693 1.0618791 1.1805249 1.1871539 1.3538865 1.3586128 1.4164438 1.4837071 1.5336477 1.5605064 1.6060626 1.6171424 1.7026393 1.7212868 1.8242318 1.8522974 1.8711387 1.9052683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1153.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 423.684 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.48000 0.13333 363 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503643 -3.5498957 -3.5467789 -3.5463164 -3.5418059 -3.5417002 -2.9729653 -2.9729440 -2.1771634 -2.1771566 -2.1768100 -2.1768046 -2.1759364 -2.1759290 -2.1758103 -2.1758093 -2.1747050 -2.1747039 -0.4073147 -0.4005481 0.0360769 0.0378140 0.1289146 0.1366671 0.1766841 0.1826022 0.2402535 0.2448505 0.2790420 0.2800685 0.2926457 0.2942063 0.3957322 0.4013845 0.4698870 0.4784840 0.7468828 0.7598501 0.8435354 0.8517696 0.8737817 0.8827772 0.9517620 0.9692482 1.0883823 1.0933911 1.1850188 1.1978894 1.3451106 1.3506687 1.4205225 1.4841719 1.5284821 1.5424913 1.5722800 1.6062178 1.7295050 1.7554160 1.8049188 1.8235407 1.8900454 1.9216076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1112.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 353.246 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.608 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.12000 0.48000 0.20000 364 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503643 -3.5498954 -3.5467796 -3.5463169 -3.5418066 -3.5417013 -2.9729653 -2.9729440 -2.1771769 -2.1771665 -2.1768104 -2.1767979 -2.1759516 -2.1759304 -2.1758086 -2.1757966 -2.1747209 -2.1747060 -0.4070053 -0.4006555 0.0322361 0.0342741 0.1339578 0.1403094 0.1767514 0.1828688 0.2400869 0.2445846 0.2769178 0.2780921 0.2926212 0.2941458 0.4021578 0.4092690 0.4737148 0.4809303 0.7189962 0.7317920 0.8409515 0.8497939 0.8801718 0.8820347 0.9518837 0.9738894 1.1136618 1.1192468 1.1999370 1.2212535 1.3269127 1.3356291 1.4267558 1.4848023 1.5206264 1.5322726 1.5499736 1.5951019 1.7112914 1.7343854 1.8289966 1.8498609 1.9134924 1.9379232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1059.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 329.696 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.608 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.2 K= 0.12000 0.48000 0.26667 365 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503639 -3.5498953 -3.5467798 -3.5463171 -3.5418066 -3.5417011 -2.9729652 -2.9729441 -2.1771745 -2.1771671 -2.1768015 -2.1767999 -2.1759379 -2.1759352 -2.1758084 -2.1758041 -2.1747186 -2.1747157 -0.4066299 -0.4007980 0.0283148 0.0304330 0.1393415 0.1441137 0.1768677 0.1832532 0.2398977 0.2442612 0.2746973 0.2757954 0.2926126 0.2941236 0.4102761 0.4178099 0.4791112 0.4845472 0.6920465 0.7042167 0.8323588 0.8426197 0.8746174 0.8789407 0.9724457 0.9962940 1.1225577 1.1329538 1.2303774 1.2566401 1.3013776 1.3138794 1.4346815 1.4834418 1.5175348 1.5213549 1.5498433 1.5836857 1.6713005 1.6888238 1.8694113 1.8910605 1.9329167 1.9489404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2534.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1200.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.350 90.786 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.324 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.6 K= 0.12000 0.48000 0.33333 366 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503643 -3.5498954 -3.5467801 -3.5463170 -3.5418070 -3.5417022 -2.9729651 -2.9729441 -2.1771823 -2.1771682 -2.1768102 -2.1768015 -2.1759663 -2.1759481 -2.1758206 -2.1758121 -2.1747385 -2.1747368 -0.4062458 -0.4009596 0.0249460 0.0269442 0.1441810 0.1473994 0.1770127 0.1837187 0.2397077 0.2439316 0.2727189 0.2736022 0.2926110 0.2941215 0.4186943 0.4254342 0.4851560 0.4899581 0.6677105 0.6791456 0.8223377 0.8323575 0.8696871 0.8764442 1.0015062 1.0254593 1.1226135 1.1347686 1.2562163 1.2744715 1.2928338 1.3059568 1.4441615 1.4753216 1.5115332 1.5224824 1.5608823 1.5756912 1.6316111 1.6426289 1.8775500 1.8936254 1.9490522 1.9593507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1236.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 355.887 Mflops Seclr4(Backtransform (CPU)) : 0.010 590.068 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.12000 0.48000 0.40000 367 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503650 -3.5498963 -3.5467808 -3.5463178 -3.5418077 -3.5417024 -2.9729651 -2.9729442 -2.1771922 -2.1771833 -2.1768174 -2.1768134 -2.1759695 -2.1759583 -2.1758309 -2.1758233 -2.1747311 -2.1747304 -0.4059231 -0.4011086 0.0225386 0.0243104 0.1478086 0.1497196 0.1771547 0.1841626 0.2395523 0.2436551 0.2712660 0.2718816 0.2926148 0.2941326 0.4257643 0.4308380 0.4901297 0.4970765 0.6483598 0.6591748 0.8144262 0.8231697 0.8674783 0.8748279 1.0319152 1.0554167 1.1164034 1.1293932 1.2402917 1.2533483 1.3252500 1.3422746 1.4527737 1.4651369 1.4973651 1.5289613 1.5723520 1.5761730 1.5970298 1.6074966 1.8473006 1.8682139 1.9734837 1.9876885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 618 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2622.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1388.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 484.162 Mflops Seclr4(Backtransform (CPU)) : 0.010 582.434 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.48000 0.46667 368 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503655 -3.5498962 -3.5467812 -3.5463174 -3.5418071 -3.5417018 -2.9729651 -2.9729442 -2.1771926 -2.1771883 -2.1768260 -2.1768148 -2.1759764 -2.1759663 -2.1758285 -2.1758210 -2.1747235 -2.1747221 -0.4057354 -0.4012010 0.0213033 0.0228904 0.1497857 0.1508652 0.1772444 0.1844454 0.2394707 0.2434991 0.2705153 0.2709298 0.2926181 0.2941412 0.4299164 0.4334404 0.4931784 0.5024601 0.6372093 0.6477264 0.8102516 0.8179730 0.8666518 0.8740792 1.0565513 1.0799141 1.1060627 1.1190703 1.2276500 1.2365695 1.3568980 1.3691141 1.4461625 1.4701794 1.4803127 1.5335123 1.5601272 1.5832867 1.5841336 1.5950821 1.8259094 1.8471124 1.9907947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1212.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 427.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.16000 0.00000 369 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5525207 -3.5502371 -3.5463698 -3.5441317 -3.5424598 -3.5410721 -2.9731217 -2.9728395 -2.1772796 -2.1771394 -2.1767407 -2.1767105 -2.1759051 -2.1758617 -2.1758525 -2.1757518 -2.1747496 -2.1747399 -0.4714987 -0.3894289 0.0257551 0.1052689 0.1073651 0.1481701 0.1561963 0.1890232 0.2220895 0.2790729 0.2939403 0.2965228 0.3228267 0.3304750 0.4080019 0.4781030 0.4858830 0.4874392 0.7495827 0.7532699 0.7876589 0.8888551 0.8912445 0.9279986 0.9473982 0.9635575 0.9885181 1.0973834 1.1582240 1.1994974 1.2448242 1.3331752 1.3347393 1.3700760 1.4564370 1.5454373 1.6037170 1.6108850 1.6236939 1.7053259 1.7659645 1.8046452 1.8483553 1.9324721 1.9549043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 986.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 214.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.16000 0.16000 0.06667 370 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525204 -3.5502369 -3.5463704 -3.5441321 -3.5424607 -3.5410708 -2.9731216 -2.9728397 -2.1772871 -2.1771392 -2.1767410 -2.1767130 -2.1758974 -2.1758724 -2.1758527 -2.1757578 -2.1747408 -2.1747233 -0.4711066 -0.3901264 0.0269517 0.1024954 0.1098312 0.1469302 0.1577249 0.1890016 0.2223413 0.2792944 0.2939839 0.2970171 0.3228401 0.3304694 0.4081825 0.4648475 0.4833561 0.4999520 0.7447249 0.7546121 0.7935935 0.8842552 0.8893211 0.9267143 0.9579827 0.9628601 0.9874986 1.0924643 1.1680410 1.1925471 1.2423595 1.3282896 1.3349039 1.3832751 1.4583571 1.5455615 1.5887815 1.6018319 1.6597689 1.6819331 1.7796360 1.7881513 1.8610941 1.9400234 1.9474893 1.9954248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 958.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 262.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.16000 0.16000 0.13333 371 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525213 -3.5502369 -3.5463699 -3.5441319 -3.5424609 -3.5410727 -2.9731211 -2.9728401 -2.1772724 -2.1771407 -2.1767427 -2.1767217 -2.1759181 -2.1758804 -2.1758598 -2.1757786 -2.1747616 -2.1747330 -0.4699650 -0.3921254 0.0304085 0.0985415 0.1128671 0.1445823 0.1608909 0.1889541 0.2229859 0.2800398 0.2940620 0.2984562 0.3228913 0.3304654 0.4087296 0.4478873 0.4764393 0.5143384 0.7291832 0.7690076 0.8030578 0.8709374 0.8906911 0.9206809 0.9608220 0.9746507 0.9937702 1.0826237 1.1725839 1.1914421 1.2370497 1.3231195 1.3380899 1.4068524 1.4611228 1.5461314 1.5833034 1.5958707 1.6435418 1.7078891 1.7514343 1.7973574 1.8797445 1.9226043 1.9473950 1.9655580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1329.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 443.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.16000 0.20000 372 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525210 -3.5502365 -3.5463697 -3.5441318 -3.5424581 -3.5410730 -2.9731203 -2.9728408 -2.1772665 -2.1771435 -2.1767338 -2.1767098 -2.1758987 -2.1758574 -2.1758495 -2.1757715 -2.1747325 -2.1747060 -0.4681830 -0.3951558 0.0357550 0.0941589 0.1157583 0.1422603 0.1644403 0.1888989 0.2237328 0.2814706 0.2941946 0.3007028 0.3229814 0.3304467 0.4097200 0.4313736 0.4667168 0.5255867 0.7160541 0.7911116 0.8107808 0.8550956 0.8929044 0.9130402 0.9576302 0.9733130 1.0221437 1.0740663 1.1423404 1.2215871 1.2328533 1.3276656 1.3365291 1.4255888 1.4665373 1.5473530 1.5850350 1.6004632 1.6113987 1.7153663 1.7526011 1.8080872 1.8456992 1.9042208 1.9426724 1.9870037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1461.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 406.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.16000 0.26667 373 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525219 -3.5502380 -3.5463698 -3.5441319 -3.5424589 -3.5410745 -2.9731195 -2.9728416 -2.1772638 -2.1771634 -2.1767428 -2.1767125 -2.1759173 -2.1758720 -2.1758546 -2.1757851 -2.1747445 -2.1747216 -0.4659612 -0.3987906 0.0424372 0.0893560 0.1184445 0.1402740 0.1678643 0.1888474 0.2242736 0.2835708 0.2943498 0.3035396 0.3230821 0.3304205 0.4112474 0.4160448 0.4558945 0.5321323 0.7101161 0.8162646 0.8189823 0.8358055 0.8958271 0.9073103 0.9536931 0.9698010 1.0388854 1.0826911 1.1055811 1.2321578 1.2549462 1.3257370 1.3426031 1.4279096 1.4825225 1.5445928 1.5691727 1.5979569 1.6317712 1.6878311 1.7659656 1.7882555 1.8254604 1.8959163 1.9485011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1296.170 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.090 95.080 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.413 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 3.3 K= 0.16000 0.16000 0.33333 374 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525225 -3.5502376 -3.5463700 -3.5441318 -3.5424594 -3.5410741 -2.9731187 -2.9728424 -2.1772665 -2.1771743 -2.1767517 -2.1767189 -2.1759082 -2.1758575 -2.1758441 -2.1758043 -2.1747414 -2.1747183 -0.4636147 -0.4024672 0.0498361 0.0841266 0.1208147 0.1387479 0.1708146 0.1888118 0.2244662 0.2860644 0.2945137 0.3067175 0.3231943 0.3303945 0.4026970 0.4134671 0.4453685 0.5338820 0.7134128 0.8132215 0.8199687 0.8505836 0.8992448 0.9044363 0.9498346 0.9677412 1.0325289 1.0656059 1.1147860 1.2357350 1.2884960 1.3084342 1.3655713 1.4136108 1.5097715 1.5271358 1.5516057 1.6054201 1.6688373 1.6727275 1.7359970 1.7475921 1.8332939 1.9251517 1.9415141 1.9913009 1.9992380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1114.257 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 279.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16000 0.16000 0.40000 375 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525225 -3.5502369 -3.5463695 -3.5441309 -3.5424593 -3.5410742 -2.9731180 -2.9728430 -2.1772545 -2.1771609 -2.1767329 -2.1767023 -2.1759024 -2.1758432 -2.1758248 -2.1757824 -2.1747301 -2.1747237 -0.4615856 -0.4055210 0.0573482 0.0784655 0.1226415 0.1377145 0.1729870 0.1888028 0.2243929 0.2883336 0.2946563 0.3097543 0.3233079 0.3303775 0.3924263 0.4165739 0.4360929 0.5327276 0.7251893 0.7891799 0.8220860 0.8824813 0.9031326 0.9035000 0.9480599 0.9674482 1.0229606 1.0251155 1.1474844 1.2436314 1.2892904 1.3162116 1.3875997 1.4012439 1.5014406 1.5335066 1.5443843 1.6135133 1.6597540 1.6825050 1.7171357 1.7370979 1.8371086 1.9113411 1.9311684 1.9506373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1125.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 285.130 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.16000 0.16000 0.46667 376 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525216 -3.5502367 -3.5463701 -3.5441342 -3.5424590 -3.5410742 -2.9731177 -2.9728433 -2.1772440 -2.1771752 -2.1767409 -2.1767272 -2.1758906 -2.1758513 -2.1758073 -2.1757973 -2.1747227 -2.1747107 -0.4603838 -0.4072792 0.0642472 0.0726214 0.1236523 0.1371917 0.1741414 0.1887840 0.2242697 0.2896874 0.2947329 0.3117320 0.3233594 0.3303478 0.3866713 0.4204054 0.4289857 0.5313037 0.7430930 0.7654076 0.8230891 0.9003954 0.9033455 0.9119633 0.9548536 0.9680135 0.9881584 1.0167691 1.1688886 1.2554724 1.2712926 1.3269655 1.3955945 1.4085532 1.4879237 1.5125215 1.5799607 1.6161078 1.6451181 1.6462398 1.7435587 1.7536940 1.8306664 1.8804740 1.9225633 1.9275135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 216.541 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.16000 0.20000 0.00000 377 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525402 -3.5497563 -3.5468572 -3.5441240 -3.5424051 -3.5411233 -2.9731066 -2.9728460 -2.1772613 -2.1771267 -2.1767339 -2.1767107 -2.1759114 -2.1758854 -2.1758486 -2.1757597 -2.1747402 -2.1747207 -0.4649370 -0.3877090 0.0335635 0.0982934 0.1106567 0.1415123 0.1506370 0.1929556 0.2191434 0.2798943 0.2845179 0.2936336 0.3192682 0.3263695 0.4092814 0.4621443 0.4713115 0.4859299 0.7380993 0.7679687 0.8059855 0.8914306 0.9077970 0.9273162 0.9481813 0.9667577 0.9920425 1.0725591 1.1650554 1.2107115 1.2437477 1.3205595 1.3613269 1.3813397 1.4500206 1.5572467 1.5894010 1.6212891 1.6381109 1.7355609 1.7811541 1.8023449 1.8789003 1.8943185 1.9740798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1085.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 380.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.16000 0.20000 0.06667 378 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525406 -3.5497560 -3.5468579 -3.5441249 -3.5424055 -3.5411223 -2.9731064 -2.9728462 -2.1772737 -2.1771300 -2.1767386 -2.1767249 -2.1759197 -2.1758855 -2.1758422 -2.1757684 -2.1747327 -2.1747214 -0.4645581 -0.3883552 0.0345352 0.0971246 0.1116272 0.1413009 0.1511202 0.1929249 0.2193747 0.2790638 0.2858690 0.2937889 0.3192795 0.3263603 0.4093760 0.4530454 0.4714751 0.4925088 0.7401671 0.7623032 0.8110662 0.8810991 0.9085777 0.9263789 0.9592056 0.9671507 0.9920704 1.0737094 1.1678972 1.2014947 1.2421542 1.3225287 1.3664538 1.3808476 1.4567011 1.5541051 1.5870581 1.6164245 1.6567025 1.7138339 1.7668828 1.8131157 1.8892834 1.9141083 1.9653179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1136.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 309.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16000 0.20000 0.13333 379 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525406 -3.5497559 -3.5468576 -3.5441249 -3.5424051 -3.5411229 -2.9731059 -2.9728466 -2.1772660 -2.1771357 -2.1767352 -2.1767273 -2.1759101 -2.1758835 -2.1758317 -2.1757683 -2.1747252 -2.1747103 -0.4634547 -0.3902095 0.0373398 0.0942658 0.1139141 0.1407808 0.1524046 0.1928669 0.2199565 0.2779080 0.2885110 0.2943157 0.3193247 0.3263496 0.4096551 0.4392770 0.4659454 0.5051025 0.7342760 0.7650745 0.8199936 0.8647762 0.9018203 0.9257109 0.9627732 0.9892184 0.9923948 1.0750170 1.1768486 1.1787105 1.2394946 1.3277323 1.3613668 1.3982858 1.4707349 1.5502894 1.5910917 1.6062940 1.6600387 1.7120588 1.7327180 1.8316805 1.8949947 1.9527766 1.9580973 1.9874098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 214.925 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.16000 0.20000 0.20000 380 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525411 -3.5497566 -3.5468573 -3.5441247 -3.5424030 -3.5411245 -2.9731053 -2.9728472 -2.1772474 -2.1771463 -2.1767417 -2.1767249 -2.1759101 -2.1758788 -2.1758488 -2.1757739 -2.1747306 -2.1747032 -0.4617323 -0.3930270 0.0416633 0.0905066 0.1167392 0.1401477 0.1541572 0.1928003 0.2205972 0.2773350 0.2911038 0.2956406 0.3193971 0.3263304 0.4101147 0.4259170 0.4571349 0.5169445 0.7198722 0.7843770 0.8280942 0.8465475 0.8923829 0.9261002 0.9616765 0.9895460 1.0183691 1.0783403 1.1446803 1.1972328 1.2381640 1.3374659 1.3479014 1.4226665 1.4881703 1.5466422 1.5901507 1.6085300 1.6290666 1.7017480 1.7544983 1.8450840 1.8601518 1.9344065 1.9803544 1.9973717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 986.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.240 89.334 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 3.5 K= 0.16000 0.20000 0.26667 381 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525416 -3.5497571 -3.5468569 -3.5441247 -3.5424033 -3.5411253 -2.9731045 -2.9728480 -2.1772384 -2.1771607 -2.1767437 -2.1767245 -2.1759168 -2.1758739 -2.1758536 -2.1757842 -2.1747365 -2.1747087 -0.4595841 -0.3964169 0.0470557 0.0862089 0.1196891 0.1395391 0.1560649 0.1927476 0.2209991 0.2774647 0.2927267 0.2983168 0.3194826 0.3263043 0.4105717 0.4142408 0.4472226 0.5255259 0.7095757 0.8109345 0.8250453 0.8347380 0.8861007 0.9268250 0.9614376 0.9868735 1.0264927 1.0993585 1.1073279 1.2228231 1.2401223 1.3302398 1.3539729 1.4357146 1.5094780 1.5349366 1.5758764 1.6096648 1.6351530 1.6835379 1.7837525 1.8141028 1.8523063 1.9097599 1.9844951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 943.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 214.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.16000 0.20000 0.33333 382 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525419 -3.5497569 -3.5468573 -3.5441246 -3.5424038 -3.5411254 -2.9731037 -2.9728487 -2.1772409 -2.1771642 -2.1767449 -2.1767262 -2.1759186 -2.1758680 -2.1758391 -2.1757883 -2.1747318 -2.1747141 -0.4573142 -0.3998586 0.0530375 0.0815101 0.1224356 0.1390434 0.1578239 0.1927198 0.2210341 0.2781107 0.2936253 0.3017053 0.3195809 0.3262724 0.4038842 0.4120898 0.4377788 0.5298436 0.7075347 0.8013456 0.8387874 0.8424970 0.8838991 0.9275435 0.9617915 0.9841871 1.0174169 1.0686850 1.1347030 1.2396268 1.2576677 1.3118553 1.3751069 1.4271815 1.5033854 1.5446153 1.5645890 1.6132417 1.6599279 1.6816062 1.7663190 1.7767568 1.8574067 1.9235221 1.9582066 1.9902134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1329.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 436.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.20000 0.40000 383 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525412 -3.5497564 -3.5468572 -3.5441245 -3.5424034 -3.5411252 -2.9731031 -2.9728492 -2.1772235 -2.1771660 -2.1767412 -2.1767222 -2.1759085 -2.1758589 -2.1758282 -2.1757824 -2.1747223 -2.1747117 -0.4553498 -0.4027273 0.0591864 0.0764627 0.1246080 0.1387011 0.1591694 0.1927160 0.2208205 0.2788925 0.2942010 0.3047802 0.3196684 0.3262478 0.3968180 0.4133573 0.4300262 0.5307400 0.7140046 0.7779441 0.8417819 0.8732144 0.8862568 0.9279938 0.9598041 0.9838496 1.0046127 1.0330810 1.1690240 1.2478544 1.2800934 1.3019970 1.3917402 1.4072566 1.4825814 1.5419598 1.5848641 1.6235395 1.6682003 1.6978246 1.7319328 1.7593169 1.8549104 1.8960166 1.9680093 1.9827678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1069.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 259.209 Mflops Seclr4(Backtransform (CPU)) : 0.090 63.574 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.16000 0.20000 0.46667 384 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525423 -3.5497562 -3.5468573 -3.5441245 -3.5424039 -3.5411254 -2.9731028 -2.9728495 -2.1772185 -2.1771758 -2.1767437 -2.1767250 -2.1759076 -2.1758529 -2.1758261 -2.1757893 -2.1747230 -2.1747107 -0.4541851 -0.4043835 0.0651559 0.0711155 0.1258155 0.1385300 0.1598961 0.1927190 0.2206054 0.2794014 0.2945085 0.3066299 0.3197134 0.3262345 0.3930349 0.4147166 0.4251819 0.5303449 0.7251707 0.7585790 0.8430010 0.8820384 0.9095386 0.9264988 0.9502769 0.9885258 0.9950105 1.0078993 1.1914141 1.2583460 1.2715484 1.3192959 1.3874339 1.3949600 1.4853743 1.5190042 1.6222202 1.6270527 1.6623364 1.6873471 1.7310089 1.7637161 1.8428517 1.8676279 1.9614898 1.9752148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 454.515 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.24000 0.00000 385 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524944 -3.5492536 -3.5473686 -3.5441841 -3.5423396 -3.5411849 -2.9730890 -2.9728542 -2.1772391 -2.1771274 -2.1767470 -2.1767376 -2.1759457 -2.1758941 -2.1758252 -2.1757806 -2.1747396 -2.1747147 -0.4572562 -0.3861311 0.0421406 0.0911139 0.1081399 0.1317072 0.1533516 0.1980019 0.2155023 0.2742203 0.2805671 0.2913851 0.3169560 0.3214559 0.4114633 0.4410388 0.4609407 0.4843389 0.7312682 0.7762427 0.8228455 0.8844602 0.8927934 0.9464400 0.9498879 0.9789956 1.0155972 1.0555438 1.1671960 1.2199618 1.2331011 1.3018172 1.3721542 1.4239790 1.4570616 1.5582136 1.5779581 1.6239908 1.6707884 1.7672582 1.7750214 1.8277175 1.8518881 1.9089894 1.9937301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 472.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.24000 0.06667 386 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524940 -3.5492535 -3.5473688 -3.5441842 -3.5423396 -3.5411835 -2.9730888 -2.9728543 -2.1772436 -2.1771246 -2.1767532 -2.1767398 -2.1759324 -2.1758960 -2.1758224 -2.1757736 -2.1747286 -2.1747079 -0.4568952 -0.3867135 0.0427354 0.0902673 0.1091274 0.1320114 0.1532110 0.1979658 0.2157270 0.2730694 0.2821010 0.2915183 0.3169812 0.3214473 0.4114194 0.4352698 0.4631035 0.4867382 0.7315902 0.7741158 0.8248286 0.8706067 0.8951797 0.9481327 0.9582696 0.9801341 1.0171933 1.0596597 1.1650918 1.2074329 1.2347383 1.3129093 1.3763902 1.4059984 1.4740093 1.5515321 1.5907849 1.6201470 1.6742761 1.7436037 1.7564803 1.8459055 1.8794794 1.9128997 1.9912086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1558.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 493.033 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.24000 0.13333 387 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524939 -3.5492538 -3.5473688 -3.5441839 -3.5423396 -3.5411843 -2.9730884 -2.9728547 -2.1772378 -2.1771357 -2.1767558 -2.1767478 -2.1759218 -2.1758982 -2.1758300 -2.1757712 -2.1747250 -2.1747039 -0.4558447 -0.3883875 0.0444520 0.0880311 0.1117878 0.1328507 0.1527924 0.1978785 0.2162849 0.2711418 0.2851290 0.2919019 0.3170538 0.3214325 0.4111224 0.4252962 0.4614966 0.4951471 0.7274906 0.7753973 0.8296752 0.8524080 0.8874796 0.9453933 0.9785812 0.9856355 1.0214176 1.0708216 1.1613615 1.1842374 1.2353804 1.3338611 1.3789937 1.3906948 1.4974446 1.5498079 1.6019654 1.6122292 1.6745061 1.7170188 1.7353543 1.8706342 1.9094017 1.9289422 1.9919409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 334.356 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.16000 0.24000 0.20000 388 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524942 -3.5492543 -3.5473686 -3.5441839 -3.5423376 -3.5411853 -2.9730878 -2.9728553 -2.1772363 -2.1771432 -2.1767563 -2.1767446 -2.1759134 -2.1758911 -2.1758328 -2.1757764 -2.1747363 -2.1746974 -0.4542048 -0.3909385 0.0471029 0.0849210 0.1155795 0.1340686 0.1520998 0.1977876 0.2168953 0.2695944 0.2882868 0.2927227 0.3171639 0.3214048 0.4095480 0.4170920 0.4549302 0.5064264 0.7154715 0.7881739 0.8325931 0.8372542 0.8776517 0.9420454 0.9843431 0.9946648 1.0322914 1.0882852 1.1467460 1.1749476 1.2364081 1.3459404 1.3599958 1.4144110 1.5150816 1.5517582 1.5869818 1.6254691 1.6485326 1.6997226 1.7577467 1.8815765 1.8871461 1.9689658 1.9758419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1006.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.620 81.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 3.9 K= 0.16000 0.24000 0.26667 389 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524958 -3.5492550 -3.5473688 -3.5441832 -3.5423379 -3.5411868 -2.9730871 -2.9728560 -2.1772349 -2.1771543 -2.1767561 -2.1767450 -2.1759319 -2.1759065 -2.1758459 -2.1757851 -2.1747420 -2.1747087 -0.4521592 -0.3940201 0.0504294 0.0813055 0.1199654 0.1355011 0.1511240 0.1977275 0.2172639 0.2686975 0.2905607 0.2944546 0.3172887 0.3213736 0.4048965 0.4137817 0.4464989 0.5166366 0.7029025 0.8028958 0.8185796 0.8442792 0.8712180 0.9389624 0.9850596 0.9925221 1.0400443 1.1134780 1.1187744 1.1915829 1.2392883 1.3270807 1.3719912 1.4366764 1.5089669 1.5588223 1.5832511 1.6259169 1.6418263 1.6891498 1.7917751 1.8452100 1.8897934 1.9355758 1.9665543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 991.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 277.038 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.3 K= 0.16000 0.24000 0.33333 390 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524951 -3.5492545 -3.5473689 -3.5441836 -3.5423384 -3.5411865 -2.9730864 -2.9728566 -2.1772306 -2.1771595 -2.1767523 -2.1767403 -2.1759261 -2.1758843 -2.1758303 -2.1757892 -2.1747344 -2.1747129 -0.4499968 -0.3971617 0.0541479 0.0774538 0.1243106 0.1370834 0.1498502 0.1977100 0.2172723 0.2684189 0.2916945 0.2969300 0.3173842 0.3213406 0.4006669 0.4121895 0.4384273 0.5236946 0.6957591 0.7868356 0.8355784 0.8533359 0.8699890 0.9367779 0.9742284 0.9943598 1.0393712 1.0809784 1.1546444 1.2157216 1.2462912 1.3080547 1.3840493 1.4391950 1.4876767 1.5718150 1.5906756 1.6277582 1.6541722 1.6861597 1.7953079 1.8163835 1.8804104 1.9188757 1.9406017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 461.730 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.24000 0.40000 391 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524954 -3.5492546 -3.5473689 -3.5441836 -3.5423386 -3.5411866 -2.9730859 -2.9728571 -2.1772074 -2.1771639 -2.1767782 -2.1767345 -2.1759295 -2.1758825 -2.1758414 -2.1757996 -2.1747339 -2.1747093 -0.4481241 -0.3997929 0.0579077 0.0736473 0.1278064 0.1388214 0.1482974 0.1977214 0.2170238 0.2685106 0.2922932 0.2990760 0.3174362 0.3213289 0.3990941 0.4097569 0.4325182 0.5271690 0.6956140 0.7670886 0.8500838 0.8592844 0.8833269 0.9357582 0.9580478 0.9964382 1.0360662 1.0519583 1.1893795 1.2352829 1.2588025 1.2983712 1.3806790 1.4200480 1.4850256 1.5602211 1.6209719 1.6459092 1.6633838 1.6882710 1.7749085 1.7863245 1.8599318 1.8963125 1.9690477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1257.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 459.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.24000 0.46667 392 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524952 -3.5492543 -3.5473690 -3.5441832 -3.5423385 -3.5411864 -2.9730856 -2.9728574 -2.1772020 -2.1771642 -2.1767751 -2.1767291 -2.1758991 -2.1758718 -2.1758357 -2.1757847 -2.1747147 -2.1747124 -0.4470125 -0.4013165 0.0609206 0.0706246 0.1297077 0.1403954 0.1468682 0.1977418 0.2167906 0.2686649 0.2925816 0.3002693 0.3174623 0.3213245 0.3998185 0.4067327 0.4297046 0.5282319 0.6991663 0.7535156 0.8561151 0.8596304 0.9086126 0.9330638 0.9411560 0.9960814 1.0332724 1.0355574 1.2115331 1.2481420 1.2593132 1.3110418 1.3617353 1.4006169 1.5056161 1.5348392 1.6438558 1.6589438 1.6818207 1.7007158 1.7320758 1.7715115 1.8530841 1.8763336 1.9883068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1356.761 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 445.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.862 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.28000 0.00000 393 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523811 -3.5487375 -3.5478962 -3.5443075 -3.5422650 -3.5412542 -2.9730694 -2.9728642 -2.1772361 -2.1771024 -2.1767653 -2.1767474 -2.1759532 -2.1759106 -2.1758171 -2.1757824 -2.1747206 -2.1747180 -0.4486766 -0.3850001 0.0498178 0.0856758 0.0950119 0.1326121 0.1563321 0.2040541 0.2111657 0.2651587 0.2809387 0.2881311 0.3155546 0.3159083 0.4141675 0.4234992 0.4480870 0.4818507 0.7304686 0.7784604 0.8382285 0.8694080 0.8849386 0.9387824 0.9501418 1.0165485 1.0280256 1.0603276 1.1638611 1.2258209 1.2343657 1.2827987 1.3787569 1.4682423 1.4688889 1.5470993 1.5788670 1.6465086 1.6981650 1.7609805 1.8112939 1.8167850 1.8490196 1.9029673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1028.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 230.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.16000 0.28000 0.06667 394 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523813 -3.5487375 -3.5478961 -3.5443075 -3.5422646 -3.5412538 -2.9730693 -2.9728643 -2.1772383 -2.1771128 -2.1767661 -2.1767503 -2.1759388 -2.1759028 -2.1758124 -2.1757775 -2.1747149 -2.1746932 -0.4483402 -0.3855065 0.0497683 0.0843623 0.0970989 0.1328624 0.1560777 0.2039819 0.2114122 0.2645506 0.2816835 0.2882733 0.3155829 0.3159011 0.4136556 0.4194208 0.4522183 0.4822055 0.7284272 0.7808087 0.8364456 0.8557175 0.8868948 0.9467569 0.9506190 1.0224754 1.0305397 1.0618567 1.1589730 1.2139876 1.2385647 1.2955808 1.3807161 1.4290674 1.5056236 1.5477557 1.5862437 1.6418310 1.6934379 1.7478901 1.7827718 1.8435618 1.8770517 1.9049713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 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) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1049.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 229.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.465 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.16000 0.28000 0.13333 395 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523819 -3.5487380 -3.5478958 -3.5443075 -3.5422649 -3.5412549 -2.9730689 -2.9728646 -2.1772337 -2.1771208 -2.1767720 -2.1767566 -2.1759452 -2.1759093 -2.1758211 -2.1757954 -2.1747236 -2.1747040 -0.4473609 -0.3869649 0.0497226 0.0816775 0.1019521 0.1335552 0.1553156 0.2038202 0.2120159 0.2631268 0.2834529 0.2887055 0.3156471 0.3158839 0.4089543 0.4160082 0.4567327 0.4856722 0.7212656 0.7872373 0.8303646 0.8403432 0.8809913 0.9441452 0.9684532 1.0262537 1.0442036 1.0718657 1.1491956 1.1964166 1.2385537 1.3227826 1.3868276 1.3939283 1.5311898 1.5563248 1.5892231 1.6407070 1.6811363 1.7319098 1.7572137 1.8897764 1.9009663 1.9156534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1194.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 434.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.28000 0.20000 396 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523819 -3.5487377 -3.5478955 -3.5443068 -3.5422627 -3.5412554 -2.9730684 -2.9728651 -2.1772184 -2.1771224 -2.1767540 -2.1767524 -2.1759248 -2.1759018 -2.1758058 -2.1757763 -2.1747287 -2.1746889 -0.4458324 -0.3891948 0.0499020 0.0785693 0.1082738 0.1345293 0.1540521 0.2036732 0.2126816 0.2615842 0.2854250 0.2895165 0.3157132 0.3158788 0.4021742 0.4156948 0.4550795 0.4946653 0.7087414 0.7924177 0.8232413 0.8353348 0.8740675 0.9402378 0.9757135 1.0298875 1.0572040 1.0994996 1.1407574 1.1781287 1.2376219 1.3361677 1.3774141 1.4011499 1.5289397 1.5743926 1.5851615 1.6514909 1.6615962 1.7162894 1.7676579 1.8941955 1.9165180 1.9488530 1.9873847 1.9996284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 228.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.7, HORB = 0.0, DIAG = 1.5 K= 0.16000 0.28000 0.26667 397 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523818 -3.5487384 -3.5478960 -3.5443069 -3.5422636 -3.5412563 -2.9730678 -2.9728657 -2.1772047 -2.1771272 -2.1767802 -2.1767625 -2.1759300 -2.1759179 -2.1758384 -2.1757828 -2.1747325 -2.1746999 -0.4439260 -0.3919018 0.0504714 0.0753080 0.1153517 0.1355865 0.1522618 0.2035960 0.2131131 0.2603718 0.2869322 0.2906939 0.3156910 0.3158996 0.3975674 0.4154571 0.4495724 0.5057496 0.6942923 0.7849378 0.8227300 0.8446633 0.8701120 0.9365381 0.9678695 1.0330369 1.0688843 1.1266258 1.1375207 1.1733415 1.2379428 1.3187018 1.3838050 1.4261604 1.5043027 1.5853674 1.5960656 1.6455945 1.6630843 1.7064455 1.7996287 1.8669586 1.9236127 1.9361951 1.9621433 1.9772679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 996.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 228.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.16000 0.28000 0.33333 398 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523821 -3.5487384 -3.5478957 -3.5443069 -3.5422641 -3.5412568 -2.9730672 -2.9728663 -2.1771994 -2.1771315 -2.1767832 -2.1767614 -2.1759370 -2.1759097 -2.1758410 -2.1757930 -2.1747315 -2.1747136 -0.4419103 -0.3946761 0.0514448 0.0721382 0.1225389 0.1365368 0.1499274 0.2036124 0.2131866 0.2596679 0.2878915 0.2919140 0.3156388 0.3159019 0.3959660 0.4144877 0.4433789 0.5154147 0.6825750 0.7690840 0.8267873 0.8639598 0.8690032 0.9337193 0.9541862 1.0309730 1.0763910 1.1053744 1.1743026 1.1910847 1.2409212 1.3003202 1.3794973 1.4449910 1.4866196 1.5916148 1.6008270 1.6580595 1.6698658 1.6986389 1.8217497 1.8334339 1.9066844 1.9138338 1.9396098 1.9769010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1085.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 432.004 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.28000 0.40000 399 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523818 -3.5487380 -3.5478961 -3.5443070 -3.5422641 -3.5412562 -2.9730667 -2.9728667 -2.1772000 -2.1771344 -2.1767810 -2.1767573 -2.1759163 -2.1758894 -2.1758411 -2.1757971 -2.1747271 -2.1747045 -0.4401639 -0.3970114 0.0526185 0.0694287 0.1291694 0.1372069 0.1470711 0.2036868 0.2129873 0.2593892 0.2884804 0.2927776 0.3156090 0.3158552 0.3972356 0.4121033 0.4385569 0.5218775 0.6762032 0.7536160 0.8322925 0.8674574 0.8860763 0.9332122 0.9418289 1.0202206 1.0794251 1.0893203 1.2045619 1.2149690 1.2473240 1.2928838 1.3592595 1.4329532 1.4984254 1.5889139 1.6189172 1.6576600 1.6919082 1.7011836 1.7830491 1.8242397 1.8734408 1.9126093 1.9535516 1.9838250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1218.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 429.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.28000 0.46667 400 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523821 -3.5487389 -3.5478962 -3.5443066 -3.5422643 -3.5412568 -2.9730665 -2.9728669 -2.1772008 -2.1771391 -2.1767814 -2.1767596 -2.1759321 -2.1759036 -2.1758426 -2.1757887 -2.1747214 -2.1747144 -0.4391267 -0.3983698 0.0535023 0.0677557 0.1342738 0.1373211 0.1442569 0.2037559 0.2127724 0.2593323 0.2887707 0.2931778 0.3156224 0.3158002 0.4000875 0.4087432 0.4361422 0.5248553 0.6743798 0.7438888 0.8363716 0.8673708 0.8986255 0.9345458 0.9376414 1.0057909 1.0802238 1.0830518 1.2254785 1.2273951 1.2493644 1.3044219 1.3359012 1.4120690 1.5228922 1.5686562 1.6512887 1.6595668 1.6884063 1.7281509 1.7449306 1.8003785 1.8717893 1.8940328 1.9658633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1218.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 258.709 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.16000 0.32000 0.00000 401 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522050 -3.5484307 -3.5482158 -3.5444934 -3.5421818 -3.5413332 -2.9730485 -2.9728760 -2.1772234 -2.1771269 -2.1767726 -2.1767691 -2.1759501 -2.1759143 -2.1758029 -2.1757856 -2.1747155 -2.1746919 -0.4394711 -0.3846502 0.0528421 0.0790988 0.0860339 0.1371166 0.1596172 0.2061481 0.2108591 0.2572651 0.2808900 0.2845852 0.3100587 0.3141928 0.4096017 0.4161997 0.4354508 0.4782813 0.7353417 0.7765924 0.8488742 0.8545415 0.8824825 0.9242574 0.9566660 1.0106961 1.0682044 1.0690814 1.1643660 1.2274990 1.2424004 1.2847634 1.3802626 1.4715697 1.5047671 1.5406382 1.5965919 1.6798389 1.7073900 1.7781125 1.7816674 1.8389534 1.8514557 1.8585881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1188.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 445.515 Mflops Seclr4(Backtransform (CPU)) : 0.010 554.286 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.32000 0.06667 402 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522038 -3.5484303 -3.5482155 -3.5444932 -3.5421821 -3.5413323 -2.9730484 -2.9728761 -2.1772117 -2.1771062 -2.1767710 -2.1767569 -2.1759510 -2.1759148 -2.1758009 -2.1757743 -2.1747053 -2.1746891 -0.4391669 -0.3850692 0.0520712 0.0767957 0.0896953 0.1373218 0.1593577 0.2062482 0.2109277 0.2568576 0.2810670 0.2848351 0.3100541 0.3141896 0.4058439 0.4163112 0.4404548 0.4780530 0.7300622 0.7831639 0.8373999 0.8490152 0.8849559 0.9318635 0.9521317 1.0249572 1.0596160 1.0757628 1.1612366 1.2209092 1.2520063 1.2884104 1.3805319 1.4396071 1.5354017 1.5473717 1.5922069 1.6730071 1.7018864 1.7718983 1.7974901 1.8226062 1.8471977 1.8912840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 454.515 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.726 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.32000 0.13333 403 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522043 -3.5484308 -3.5482157 -3.5444933 -3.5421807 -3.5413325 -2.9730481 -2.9728764 -2.1772181 -2.1771197 -2.1767903 -2.1767723 -2.1759493 -2.1759162 -2.1758171 -2.1757893 -2.1747101 -2.1746925 -0.4382817 -0.3862795 0.0502180 0.0734160 0.0966505 0.1378707 0.1585841 0.2065078 0.2110985 0.2558026 0.2815043 0.2854816 0.3100240 0.3141535 0.3995013 0.4165975 0.4494023 0.4785482 0.7183827 0.7938708 0.8183527 0.8418835 0.8818956 0.9417913 0.9502740 1.0442980 1.0659129 1.0799442 1.1562367 1.2113765 1.2547741 1.3083877 1.3778550 1.4059358 1.5536921 1.5608111 1.5935556 1.6742887 1.6881600 1.7621653 1.7799569 1.8520829 1.8615194 1.9179912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1101.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 222.575 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.16000 0.32000 0.20000 404 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522042 -3.5484310 -3.5482157 -3.5444930 -3.5421807 -3.5413336 -2.9730476 -2.9728768 -2.1772077 -2.1771230 -2.1767899 -2.1767790 -2.1759462 -2.1759252 -2.1758166 -2.1758029 -2.1747140 -2.1746932 -0.4369007 -0.3881379 0.0481562 0.0701267 0.1047658 0.1386368 0.1573052 0.2068646 0.2112947 0.2544854 0.2820314 0.2862393 0.3099861 0.3140510 0.3947169 0.4169720 0.4544586 0.4835742 0.7035002 0.7825196 0.8280299 0.8317535 0.8782789 0.9372153 0.9539835 1.0498945 1.0807986 1.1057548 1.1536372 1.1987858 1.2492269 1.3253070 1.3748363 1.3947853 1.5325787 1.5710314 1.6219986 1.6668047 1.6900235 1.7463708 1.7838832 1.8588415 1.8954466 1.9303222 1.9707103 1.9965587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.4 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.5 Time for VxV (hns) : 1.9 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1153.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 449.756 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 1.1, HNS = 2.5, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.32000 0.26667 405 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522037 -3.5484311 -3.5482160 -3.5444928 -3.5421813 -3.5413346 -2.9730471 -2.9728773 -2.1772032 -2.1771253 -2.1767830 -2.1767671 -2.1759283 -2.1759165 -2.1758307 -2.1757884 -2.1747352 -2.1747059 -0.4351794 -0.3904052 0.0465095 0.0669492 0.1132082 0.1394424 0.1555302 0.2072614 0.2113819 0.2532834 0.2825886 0.2867609 0.3099508 0.3138658 0.3926482 0.4172397 0.4533726 0.4940530 0.6868920 0.7648221 0.8220401 0.8512571 0.8766457 0.9305480 0.9472399 1.0628090 1.0807308 1.1457185 1.1570028 1.1869869 1.2438402 1.3100420 1.3852125 1.4063792 1.5071993 1.5894104 1.6179522 1.6687687 1.7017591 1.7364644 1.8094097 1.8572081 1.8790225 1.9300021 1.9513619 1.9967407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 943.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 217.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.16000 0.32000 0.33333 406 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522035 -3.5484310 -3.5482155 -3.5444928 -3.5421813 -3.5413344 -2.9730466 -2.9728777 -2.1771877 -2.1771226 -2.1767804 -2.1767643 -2.1759268 -2.1759108 -2.1758330 -2.1757911 -2.1747267 -2.1747051 -0.4333602 -0.3927440 0.0455134 0.0640413 0.1212749 0.1401386 0.1532823 0.2076720 0.2112555 0.2524280 0.2831544 0.2868463 0.3099290 0.3136414 0.3932931 0.4170636 0.4497145 0.5056535 0.6712912 0.7492808 0.8170785 0.8734188 0.8765209 0.9238106 0.9395823 1.0585071 1.0941342 1.1431355 1.1861968 1.1975098 1.2406976 1.2929614 1.3657801 1.4390242 1.4968733 1.5912090 1.6184525 1.6694285 1.7152999 1.7338379 1.8144016 1.8399363 1.8812582 1.9200744 1.9389695 1.9723935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1165.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 421.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.32000 0.40000 407 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522040 -3.5484310 -3.5482164 -3.5444933 -3.5421818 -3.5413351 -2.9730462 -2.9728781 -2.1771916 -2.1771290 -2.1767878 -2.1767748 -2.1759318 -2.1759191 -2.1758467 -2.1757995 -2.1747245 -2.1747054 -0.4317842 -0.3947248 0.0451030 0.0617230 0.1282248 0.1405767 0.1507120 0.2080772 0.2109293 0.2519564 0.2836844 0.2865393 0.3099165 0.3134512 0.3957745 0.4161366 0.4461442 0.5150166 0.6596777 0.7368625 0.8165792 0.8761940 0.8831550 0.9297183 0.9353956 1.0388947 1.1113952 1.1360829 1.1967580 1.2259734 1.2433641 1.2899435 1.3384420 1.4426593 1.5093654 1.5983062 1.6303332 1.6539396 1.7120496 1.7547843 1.7712584 1.8516576 1.8803241 1.9090004 1.9385643 1.9667247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1101.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 432.057 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.32000 0.46667 408 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522041 -3.5484308 -3.5482162 -3.5444931 -3.5421817 -3.5413350 -2.9730460 -2.9728783 -2.1771729 -2.1771306 -2.1767881 -2.1767726 -2.1759519 -2.1759091 -2.1758351 -2.1757991 -2.1747175 -2.1747084 -0.4308477 -0.3958820 0.0450263 0.0604012 0.1328725 0.1406471 0.1485646 0.2083845 0.2106093 0.2517751 0.2840881 0.2861595 0.3099211 0.3133553 0.3982508 0.4148811 0.4440783 0.5201660 0.6537263 0.7296671 0.8178816 0.8763424 0.8804436 0.9330392 0.9475592 1.0184559 1.1223414 1.1314564 1.2076530 1.2310529 1.2492348 1.3017073 1.3197110 1.4247406 1.5319882 1.6113668 1.6312011 1.6520169 1.7030655 1.7231713 1.8007299 1.8458834 1.8759374 1.8813616 1.9379619 1.9880682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1101.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 246.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.465 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.16000 0.36000 0.00000 409 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5519650 -3.5489643 -3.5476955 -3.5447390 -3.5420930 -3.5414187 -2.9730268 -2.9728897 -2.1772086 -2.1771422 -2.1767851 -2.1767752 -2.1759546 -2.1759275 -2.1757908 -2.1757905 -2.1747138 -2.1747004 -0.4299651 -0.3854123 0.0498313 0.0645494 0.0938703 0.1413377 0.1632343 0.2004953 0.2180314 0.2505529 0.2803749 0.2814577 0.3044064 0.3120089 0.3992428 0.4122287 0.4302303 0.4735646 0.7449526 0.7736021 0.8318602 0.8665224 0.8791593 0.9087736 0.9673608 1.0088260 1.0673073 1.0797700 1.1859773 1.2305579 1.2425372 1.3217659 1.3781882 1.4635833 1.5290387 1.5464222 1.6201920 1.7079122 1.7166788 1.7573293 1.7692781 1.7932201 1.8623837 1.8772206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1315.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 480.965 Mflops Seclr4(Backtransform (CPU)) : 0.010 571.096 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.36000 0.06667 410 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519652 -3.5489645 -3.5476955 -3.5447389 -3.5420935 -3.5414193 -2.9730267 -2.9728897 -2.1772005 -2.1771463 -2.1768019 -2.1767839 -2.1759727 -2.1759347 -2.1758150 -2.1757976 -2.1747215 -2.1747067 -0.4297028 -0.3857357 0.0488007 0.0637340 0.0960751 0.1415078 0.1630297 0.2006575 0.2180263 0.2502811 0.2798245 0.2820333 0.3043964 0.3119332 0.3965109 0.4138172 0.4338225 0.4733971 0.7351108 0.7842138 0.8200423 0.8614803 0.8854853 0.9125692 0.9569514 1.0294177 1.0512436 1.0924267 1.1849611 1.2300715 1.2511763 1.3191779 1.3764071 1.4422126 1.5353491 1.5701773 1.6032068 1.7019118 1.7258483 1.7588491 1.7820794 1.7925125 1.8437066 1.8928510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1289.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 221.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.16000 0.36000 0.13333 411 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519648 -3.5489642 -3.5476954 -3.5447383 -3.5420916 -3.5414180 -2.9730264 -2.9728899 -2.1771910 -2.1771446 -2.1767983 -2.1767781 -2.1759617 -2.1759302 -2.1758168 -2.1757847 -2.1747155 -2.1746853 -0.4289391 -0.3866711 0.0462467 0.0617121 0.1017295 0.1419718 0.1624241 0.2011089 0.2180210 0.2495624 0.2791477 0.2827495 0.3043699 0.3117165 0.3924833 0.4156799 0.4428168 0.4733197 0.7186196 0.7876920 0.8127782 0.8520955 0.8859358 0.9241628 0.9457874 1.0324570 1.0709465 1.1024275 1.1841651 1.2274237 1.2689467 1.3169190 1.3661224 1.4150310 1.5448760 1.5692428 1.6165047 1.7045525 1.7164451 1.7610479 1.7859602 1.8173609 1.8380224 1.8989346 1.9899309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1049.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.410 121.908 Mflops Seclr4(Backtransform (CPU)) : 0.340 16.900 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 3.0 K= 0.16000 0.36000 0.20000 412 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519636 -3.5489644 -3.5476950 -3.5447390 -3.5420925 -3.5414186 -2.9730261 -2.9728903 -2.1771970 -2.1771220 -2.1767972 -2.1767797 -2.1759462 -2.1759246 -2.1758127 -2.1758007 -2.1747154 -2.1746996 -0.4277497 -0.3881146 0.0432211 0.0590736 0.1091582 0.1425941 0.1614285 0.2017487 0.2179918 0.2485833 0.2786802 0.2830410 0.3043255 0.3113588 0.3903690 0.4169464 0.4523614 0.4753705 0.7008761 0.7656843 0.8261452 0.8469910 0.8843768 0.9257823 0.9405475 1.0310370 1.1043312 1.1168131 1.1858382 1.2216607 1.2725674 1.3244546 1.3543139 1.4000129 1.5302615 1.5699188 1.6495152 1.6855101 1.7277696 1.7674027 1.7787846 1.8268006 1.8641804 1.8943151 1.9589359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1165.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 339.380 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.16000 0.36000 0.26667 413 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519641 -3.5489640 -3.5476950 -3.5447391 -3.5420923 -3.5414194 -2.9730256 -2.9728907 -2.1771962 -2.1771262 -2.1767947 -2.1767790 -2.1759429 -2.1759276 -2.1758174 -2.1758086 -2.1747362 -2.1747054 -0.4262690 -0.3898864 0.0405271 0.0562143 0.1170752 0.1432231 0.1600584 0.2024357 0.2179421 0.2475994 0.2784699 0.2827720 0.3042845 0.3109581 0.3907614 0.4179250 0.4566385 0.4834507 0.6821076 0.7450375 0.8192116 0.8656076 0.8842574 0.9154055 0.9371425 1.0478418 1.0984333 1.1610233 1.1926268 1.2124835 1.2644684 1.3083581 1.3823935 1.3839085 1.5140567 1.5898557 1.6287342 1.6954883 1.7397459 1.7740851 1.7820267 1.8320939 1.8508173 1.8958850 1.9606351 1.9943599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1863.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1064.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 220.887 Mflops Seclr4(Backtransform (CPU)) : 0.010 580.307 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.16000 0.36000 0.33333 414 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519636 -3.5489649 -3.5476960 -3.5447395 -3.5420926 -3.5414196 -2.9730253 -2.9728910 -2.1771968 -2.1771324 -2.1767965 -2.1767850 -2.1759460 -2.1759250 -2.1758312 -2.1758003 -2.1747303 -2.1747033 -0.4247067 -0.3917278 0.0385501 0.0535031 0.1245253 0.1437535 0.1583530 0.2030349 0.2178610 0.2468031 0.2784891 0.2820074 0.3042454 0.3106109 0.3931508 0.4186237 0.4561608 0.4957300 0.6635696 0.7289854 0.8108625 0.8762324 0.8857348 0.9154313 0.9340077 1.0687067 1.0886017 1.1785450 1.2045638 1.2208955 1.2581180 1.2921503 1.3563425 1.4228230 1.5115404 1.5948177 1.6175036 1.6931261 1.7351457 1.7859073 1.7979532 1.7990001 1.8512582 1.9090111 1.9536557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1182.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 315.447 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.16000 0.36000 0.40000 415 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519634 -3.5489649 -3.5476956 -3.5447396 -3.5420931 -3.5414198 -2.9730249 -2.9728913 -2.1771919 -2.1771346 -2.1767985 -2.1767839 -2.1759395 -2.1759277 -2.1758449 -2.1757977 -2.1747252 -2.1747192 -0.4233539 -0.3932976 0.0373568 0.0513421 0.1306325 0.1441180 0.1565054 0.2034551 0.2177716 0.2463017 0.2787313 0.2809918 0.3042280 0.3103819 0.3963449 0.4189268 0.4544609 0.5072126 0.6481271 0.7177183 0.8065938 0.8685794 0.8848774 0.9312688 0.9400489 1.0550773 1.1078666 1.1716038 1.2060396 1.2413349 1.2603055 1.2963673 1.3283510 1.4446569 1.5175024 1.5906047 1.6354023 1.6737170 1.7094123 1.7709672 1.7984487 1.8248476 1.8374679 1.9427934 1.9516535 1.9875863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1165.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 347.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.16000 0.36000 0.46667 416 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519637 -3.5489643 -3.5476952 -3.5447393 -3.5420928 -3.5414197 -2.9730248 -2.9728915 -2.1771591 -2.1771315 -2.1767977 -2.1767750 -2.1759586 -2.1759124 -2.1758358 -2.1757977 -2.1747156 -2.1747086 -0.4225506 -0.3942198 0.0368305 0.0501253 0.1343020 0.1442989 0.1551089 0.2036652 0.2177115 0.2460775 0.2791983 0.2800366 0.3042256 0.3102815 0.3986718 0.4189109 0.4532400 0.5142444 0.6391356 0.7117276 0.8054686 0.8608633 0.8848171 0.9303084 0.9645167 1.0327278 1.1335929 1.1565713 1.2129411 1.2329693 1.2695761 1.3060784 1.3215162 1.4365707 1.5345784 1.6090331 1.6401651 1.6530964 1.6825898 1.7588952 1.8065557 1.8166208 1.8704151 1.9143631 1.9609920 1.9731988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1261.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 351.909 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.755 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.16000 0.40000 0.00000 417 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5516665 -3.5494880 -3.5471851 -3.5450409 -3.5419996 -3.5415098 -2.9730047 -2.9729052 -2.1772079 -2.1771434 -2.1768218 -2.1768188 -2.1759696 -2.1759489 -2.1758020 -2.1757967 -2.1747310 -2.1747055 -0.4205311 -0.3875689 0.0447596 0.0527769 0.1053988 0.1435852 0.1672023 0.1943171 0.2249955 0.2452338 0.2791684 0.2795028 0.2997016 0.3085213 0.3922094 0.4026205 0.4336602 0.4677614 0.7581233 0.7718910 0.8156650 0.8648928 0.8785226 0.9029411 0.9808686 1.0103290 1.0592889 1.0684574 1.2045855 1.2192888 1.2861230 1.3647726 1.3760209 1.4570225 1.5473971 1.5584813 1.6262051 1.6769149 1.7023131 1.7493277 1.7644052 1.7887064 1.8907538 1.9006768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1182.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 308.943 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.993 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.16000 0.40000 0.06667 418 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516661 -3.5494878 -3.5471851 -3.5450397 -3.5419994 -3.5415103 -2.9730046 -2.9729052 -2.1771915 -2.1771491 -2.1768204 -2.1768061 -2.1759594 -2.1759470 -2.1758096 -2.1757941 -2.1747191 -2.1747137 -0.4203214 -0.3877909 0.0437266 0.0522384 0.1070502 0.1437736 0.1670899 0.1944896 0.2249849 0.2450762 0.2782467 0.2801193 0.2996913 0.3083944 0.3905227 0.4054296 0.4356865 0.4678905 0.7420464 0.7854484 0.8063400 0.8716073 0.8798717 0.9018482 0.9627086 1.0314463 1.0398716 1.0922709 1.2038272 1.2246116 1.2878391 1.3598306 1.3723201 1.4461046 1.5375110 1.5892278 1.6021443 1.6790970 1.7261243 1.7507009 1.7573564 1.7968348 1.8749288 1.9020225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1224.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 445.149 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.40000 0.13333 419 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516660 -3.5494876 -3.5471850 -3.5450396 -3.5419978 -3.5415089 -2.9730044 -2.9729054 -2.1771895 -2.1771446 -2.1768121 -2.1767939 -2.1759477 -2.1759375 -2.1758025 -2.1757904 -2.1747083 -2.1746968 -0.4197122 -0.3884356 0.0411121 0.0506853 0.1114919 0.1442712 0.1667580 0.1949832 0.2249385 0.2446377 0.2771133 0.2803710 0.2996590 0.3080279 0.3888025 0.4099997 0.4418615 0.4684066 0.7215172 0.7730443 0.8168300 0.8668802 0.8876765 0.9051379 0.9457323 1.0093623 1.0820416 1.1114702 1.2032023 1.2374983 1.2936647 1.3480374 1.3573471 1.4291345 1.5395677 1.5667485 1.6333701 1.6844675 1.7231112 1.7497067 1.7902319 1.8109527 1.8531970 1.8896735 1.9856522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1236.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 309.090 Mflops Seclr4(Backtransform (CPU)) : 0.140 41.314 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.16000 0.40000 0.20000 420 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516658 -3.5494880 -3.5471847 -3.5450400 -3.5419987 -3.5415098 -2.9730042 -2.9729056 -2.1771919 -2.1771399 -2.1768096 -2.1767931 -2.1759691 -2.1759386 -2.1758062 -2.1757958 -2.1747185 -2.1747055 -0.4187655 -0.3894352 0.0378743 0.0483584 0.1175891 0.1449217 0.1662088 0.1957156 0.2248675 0.2440098 0.2760617 0.2799769 0.2996031 0.3075380 0.3891697 0.4136207 0.4511392 0.4700320 0.7011584 0.7487457 0.8279619 0.8660184 0.8882470 0.9080718 0.9367268 1.0041839 1.1180735 1.1290287 1.2045886 1.2485640 1.2995534 1.3342334 1.3423797 1.4152317 1.5305475 1.5642654 1.6590754 1.6895737 1.7028580 1.7604829 1.8145350 1.8304033 1.8462858 1.8763559 1.9612522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1882.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1075.555 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 257.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 584.138 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.0, HORB = 0.0, DIAG = 1.4 K= 0.16000 0.40000 0.26667 421 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516662 -3.5494877 -3.5471852 -3.5450401 -3.5419986 -3.5415108 -2.9730039 -2.9729059 -2.1771854 -2.1771438 -2.1767996 -2.1767960 -2.1759713 -2.1759444 -2.1758223 -2.1758124 -2.1747345 -2.1747063 -0.4175901 -0.3906720 0.0348095 0.0456535 0.1242016 0.1455529 0.1654467 0.1965619 0.2247866 0.2433332 0.2752329 0.2790064 0.2995512 0.3070751 0.3915921 0.4161902 0.4591127 0.4757015 0.6805371 0.7267622 0.8200152 0.8752462 0.8926320 0.9034923 0.9324053 1.0208588 1.1143447 1.1672564 1.2144784 1.2456241 1.2938785 1.3134966 1.3643579 1.3976830 1.5233469 1.5827213 1.6392176 1.6796670 1.7223378 1.7580906 1.8091255 1.8297885 1.8726775 1.8802828 1.9595789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1064.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 363.656 Mflops Seclr4(Backtransform (CPU)) : 0.010 589.518 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.16000 0.40000 0.33333 422 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516651 -3.5494879 -3.5471848 -3.5450401 -3.5419987 -3.5415106 -2.9730036 -2.9729061 -2.1771789 -2.1771273 -2.1768043 -2.1767833 -2.1759477 -2.1759294 -2.1758315 -2.1758094 -2.1747286 -2.1747074 -0.4163531 -0.3919677 0.0323863 0.0430261 0.1303654 0.1460599 0.1645089 0.1973732 0.2247051 0.2427423 0.2746906 0.2776987 0.2995133 0.3067378 0.3952176 0.4180516 0.4620996 0.4871826 0.6601609 0.7095726 0.8095159 0.8646650 0.8937227 0.9242826 0.9310323 1.0481632 1.1005170 1.1787673 1.2266788 1.2512300 1.2841515 1.3035188 1.3727973 1.4053142 1.5268548 1.5998980 1.6096374 1.6810959 1.7210484 1.7313039 1.8018218 1.8363948 1.8687146 1.9165659 1.9738095 1.9982113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 936.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 239.739 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.16000 0.40000 0.40000 423 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516648 -3.5494879 -3.5471848 -3.5450402 -3.5419996 -3.5415103 -2.9730034 -2.9729063 -2.1771782 -2.1771291 -2.1767980 -2.1767837 -2.1759572 -2.1759346 -2.1758371 -2.1757976 -2.1747300 -2.1747132 -0.4152854 -0.3930819 0.0307894 0.0409267 0.1352329 0.1463902 0.1635382 0.1979955 0.2246376 0.2423296 0.2744792 0.2763727 0.2994851 0.3065387 0.3987829 0.4193141 0.4628636 0.4993653 0.6425997 0.6978069 0.8026048 0.8509695 0.8931409 0.9273191 0.9577541 1.0666817 1.0908759 1.1691674 1.2201299 1.2555087 1.2973627 1.3133762 1.3524419 1.4375941 1.5274769 1.5900034 1.6238949 1.6735907 1.6851928 1.7304196 1.7812428 1.8261113 1.8912823 1.9502066 1.9802647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1335.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 504.402 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.029 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.40000 0.46667 424 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516649 -3.5494880 -3.5471853 -3.5450406 -3.5419996 -3.5415107 -2.9730032 -2.9729065 -2.1771642 -2.1771359 -2.1768051 -2.1767873 -2.1759624 -2.1759371 -2.1758387 -2.1758071 -2.1747201 -2.1747156 -0.4146522 -0.3937408 0.0300206 0.0397516 0.1379866 0.1465461 0.1628597 0.1983320 0.2245963 0.2421244 0.2746231 0.2753530 0.2994700 0.3064492 0.4009925 0.4199630 0.4630453 0.5073062 0.6319398 0.6917464 0.7996165 0.8426117 0.8930630 0.9265241 0.9855135 1.0478215 1.1173730 1.1470828 1.2239282 1.2377006 1.3175511 1.3329792 1.3389400 1.4452791 1.5317198 1.6001333 1.6271098 1.6460344 1.6761664 1.7319184 1.7701204 1.8079828 1.9314394 1.9524369 1.9716531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1363.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 461.730 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.44000 0.00000 425 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513128 -3.5499922 -3.5466919 -3.5453908 -3.5419015 -3.5416049 -2.9729828 -2.9729225 -2.1771821 -2.1771367 -2.1768236 -2.1767988 -2.1759546 -2.1759299 -2.1757978 -2.1757912 -2.1747104 -2.1746993 -0.4115720 -0.3913012 0.0405513 0.0444394 0.1176710 0.1425877 0.1715594 0.1879338 0.2310450 0.2414297 0.2778616 0.2785257 0.2968827 0.3040004 0.3882715 0.3944111 0.4396593 0.4610974 0.7727353 0.7727637 0.8037119 0.8435601 0.8887506 0.9027096 0.9963054 1.0148484 1.0467153 1.0523026 1.2101125 1.2129435 1.3494719 1.3782909 1.3873415 1.4744072 1.5608565 1.5690704 1.6003919 1.6176885 1.6793425 1.7111138 1.8008324 1.8293176 1.9134040 1.9235930 1.9979509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1242.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 438.527 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.548 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.44000 0.06667 426 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513134 -3.5499920 -3.5466922 -3.5453914 -3.5419022 -3.5416055 -2.9729828 -2.9729225 -2.1771778 -2.1771470 -2.1768237 -2.1768063 -2.1759543 -2.1759484 -2.1758082 -2.1757976 -2.1747196 -2.1747126 -0.4114281 -0.3914214 0.0396022 0.0439109 0.1189090 0.1428881 0.1715416 0.1880958 0.2310108 0.2413399 0.2771822 0.2786338 0.2968660 0.3038520 0.3877272 0.3970079 0.4410848 0.4615656 0.7499093 0.7798760 0.8062433 0.8561477 0.8874700 0.9015772 0.9700125 1.0132109 1.0494417 1.0851127 1.2094422 1.2168926 1.3494494 1.3728953 1.3814424 1.4710790 1.5441345 1.5865306 1.5933158 1.6137636 1.7076626 1.7124962 1.7977640 1.8330465 1.8947626 1.9180339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1112.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 221.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 569.216 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.16000 0.44000 0.13333 427 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513138 -3.5499925 -3.5466921 -3.5453917 -3.5419006 -3.5416041 -2.9729826 -2.9729226 -2.1771779 -2.1771526 -2.1768232 -2.1768132 -2.1759529 -2.1759482 -2.1758027 -2.1757963 -2.1746989 -2.1746956 -0.4110094 -0.3917720 0.0371615 0.0423435 0.1222824 0.1436969 0.1714925 0.1885716 0.2309320 0.2410899 0.2759473 0.2782812 0.2968176 0.3034951 0.3882267 0.4021021 0.4455020 0.4630156 0.7269035 0.7582506 0.8259171 0.8739471 0.8831095 0.9010047 0.9469006 0.9857781 1.0937747 1.1139417 1.2097417 1.2290345 1.3465845 1.3524200 1.3721437 1.4643878 1.5407593 1.5595158 1.5938190 1.6444412 1.7079723 1.7594763 1.7905188 1.8432726 1.8625013 1.9055292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 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) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1059.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.660 111.551 Mflops Seclr4(Backtransform (CPU)) : 0.310 18.658 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 3.2 K= 0.16000 0.44000 0.20000 428 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513137 -3.5499920 -3.5466918 -3.5453913 -3.5419014 -3.5416052 -2.9729825 -2.9729227 -2.1771774 -2.1771510 -2.1768049 -2.1767964 -2.1759627 -2.1759437 -2.1758021 -2.1757983 -2.1747171 -2.1747046 -0.4103609 -0.3923196 0.0340193 0.0399601 0.1269650 0.1447651 0.1714093 0.1893163 0.2308248 0.2407282 0.2745609 0.2772823 0.2967537 0.3030706 0.3907201 0.4073143 0.4528793 0.4656775 0.7045249 0.7335369 0.8346869 0.8759240 0.8882212 0.9040502 0.9344543 0.9771008 1.1279286 1.1373785 1.2145025 1.2500695 1.3235907 1.3317537 1.3715955 1.4562885 1.5356291 1.5547802 1.5981110 1.6543118 1.7068477 1.7759527 1.8043981 1.8401503 1.8678875 1.8974499 1.9889706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1390.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 470.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 578.397 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.44000 0.26667 429 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513132 -3.5499920 -3.5466914 -3.5453915 -3.5419014 -3.5416050 -2.9729823 -2.9729229 -2.1771764 -2.1771410 -2.1768026 -2.1767992 -2.1759680 -2.1759273 -2.1758196 -2.1758075 -2.1747156 -2.1747015 -0.4095601 -0.3930041 0.0308869 0.0371983 0.1320310 0.1458254 0.1712851 0.1902301 0.2307026 0.2403220 0.2732663 0.2758339 0.2966917 0.3027087 0.3946712 0.4116469 0.4614535 0.4708448 0.6825446 0.7108212 0.8254596 0.8643105 0.9026453 0.9116707 0.9298903 0.9928955 1.1285408 1.1636973 1.2344687 1.2600922 1.3052513 1.3140909 1.3812559 1.4438067 1.5334854 1.5710123 1.6032728 1.6395157 1.6925245 1.7482904 1.8223901 1.8759414 1.8765273 1.9076467 1.9771929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1432.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 485.124 Mflops Seclr4(Backtransform (CPU)) : 0.010 599.270 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.44000 0.33333 430 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513134 -3.5499924 -3.5466921 -3.5453920 -3.5419015 -3.5416063 -2.9729821 -2.9729230 -2.1771800 -2.1771468 -2.1768137 -2.1768003 -2.1759673 -2.1759558 -2.1758387 -2.1758212 -2.1747382 -2.1747178 -0.4087233 -0.3937309 0.0282639 0.0345502 0.1366482 0.1466889 0.1711184 0.1911598 0.2305867 0.2399422 0.2722197 0.2742416 0.2966410 0.3024605 0.3990395 0.4148705 0.4672892 0.4807975 0.6614170 0.6922033 0.8130927 0.8482448 0.9017696 0.9229408 0.9467102 1.0214156 1.1167385 1.1663202 1.2401501 1.2758499 1.2786619 1.3348345 1.3991167 1.4303196 1.5398046 1.5894609 1.6034343 1.6218168 1.6751787 1.7020913 1.8318175 1.8664718 1.9065047 1.9376610 1.9873018 1.9973181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7603.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1425.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 506.887 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.324 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.44000 0.40000 431 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513131 -3.5499926 -3.5466923 -3.5453917 -3.5419018 -3.5416055 -2.9729820 -2.9729231 -2.1771627 -2.1771463 -2.1768160 -2.1768000 -2.1759763 -2.1759483 -2.1758413 -2.1758002 -2.1747299 -2.1747109 -0.4080047 -0.3943632 0.0264363 0.0324697 0.1401529 0.1472732 0.1709448 0.1919239 0.2305017 0.2396606 0.2715587 0.2728495 0.2966095 0.3023283 0.4027012 0.4170327 0.4708716 0.4920734 0.6434439 0.6789006 0.8040796 0.8344936 0.9012401 0.9222130 0.9793124 1.0527552 1.0966947 1.1525585 1.2273056 1.2524421 1.3219508 1.3553869 1.4045556 1.4370475 1.5369445 1.5940709 1.6042300 1.6276339 1.6509978 1.6676658 1.8075640 1.8529489 1.9419137 1.9490821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1129.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 537.777 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.866 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.44000 0.46667 432 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513120 -3.5499921 -3.5466921 -3.5453921 -3.5419017 -3.5416053 -2.9729819 -2.9729232 -2.1771619 -2.1771329 -2.1768047 -2.1767879 -2.1759564 -2.1759510 -2.1758300 -2.1758033 -2.1747170 -2.1747082 -0.4075805 -0.3947404 0.0255156 0.0313215 0.1420470 0.1475619 0.1708276 0.1923551 0.2304570 0.2395152 0.2713378 0.2719465 0.2965963 0.3022696 0.4047616 0.4181339 0.4728698 0.4995944 0.6325866 0.6718645 0.7996519 0.8267469 0.9010732 0.9216044 1.0091343 1.0614631 1.0961719 1.1277853 1.2246447 1.2367309 1.3571081 1.3685849 1.3928626 1.4535308 1.5274486 1.5995317 1.6089789 1.6194132 1.6345036 1.6605229 1.7884976 1.8368346 1.9494397 1.9820066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 447.522 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.863 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.48000 0.00000 433 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509122 -3.5504700 -3.5462229 -3.5457879 -3.5418024 -3.5417030 -2.9729615 -2.9729413 -2.1771702 -2.1771468 -2.1768034 -2.1768017 -2.1759483 -2.1759473 -2.1757980 -2.1757972 -2.1747054 -2.1746979 -0.4034926 -0.3966490 0.0386159 0.0397608 0.1289112 0.1376068 0.1763936 0.1818466 0.2355227 0.2386062 0.2774539 0.2777513 0.2967951 0.2995427 0.3872797 0.3892695 0.4466045 0.4539054 0.7762815 0.7800766 0.8046539 0.8219588 0.8965200 0.9011901 1.0125284 1.0215405 1.0328691 1.0373978 1.2108859 1.2108990 1.3777254 1.3852308 1.4271112 1.4926354 1.5374010 1.5593761 1.5911849 1.6047840 1.6634175 1.6703177 1.8461197 1.8599603 1.9124787 1.9236906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1006.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 261.292 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.339 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.16000 0.48000 0.06667 434 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509127 -3.5504695 -3.5462237 -3.5457874 -3.5418026 -3.5417036 -2.9729615 -2.9729413 -2.1771638 -2.1771526 -2.1768134 -2.1768026 -2.1759523 -2.1759438 -2.1758084 -2.1758016 -2.1747168 -2.1747103 -0.4034261 -0.3966714 0.0378106 0.0391198 0.1297804 0.1381479 0.1764545 0.1819691 0.2354827 0.2385512 0.2769645 0.2775188 0.2967605 0.2994523 0.3879291 0.3910330 0.4476922 0.4546939 0.7587511 0.7689752 0.8185721 0.8361324 0.8960006 0.9006869 0.9805323 0.9952030 1.0617773 1.0742915 1.2110312 1.2128901 1.3718061 1.3775360 1.4288985 1.4937334 1.5350326 1.5479564 1.5857954 1.6008134 1.6827501 1.6904581 1.8385893 1.8598255 1.8988832 1.9201566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1454.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 469.177 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.726 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.48000 0.13333 435 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509119 -3.5504695 -3.5462236 -3.5457881 -3.5418015 -3.5417021 -2.9729615 -2.9729413 -2.1771609 -2.1771537 -2.1768129 -2.1768072 -2.1759481 -2.1759440 -2.1757977 -2.1757929 -2.1746941 -2.1746920 -0.4032337 -0.3967385 0.0356671 0.0373055 0.1321503 0.1396152 0.1766433 0.1823415 0.2353741 0.2384005 0.2758251 0.2766746 0.2966628 0.2992287 0.3904421 0.3951891 0.4510300 0.4571012 0.7348283 0.7453272 0.8391238 0.8556766 0.8953451 0.9009722 0.9523264 0.9656008 1.1041663 1.1113658 1.2139704 1.2200866 1.3530461 1.3570856 1.4329960 1.4970176 1.5278035 1.5409583 1.5638162 1.6036256 1.7145017 1.7359570 1.8180235 1.8414145 1.8943920 1.9180442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1390.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 470.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 569.216 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.48000 0.20000 436 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509123 -3.5504696 -3.5462238 -3.5457881 -3.5418026 -3.5417030 -2.9729614 -2.9729414 -2.1771630 -2.1771553 -2.1768131 -2.1768065 -2.1759612 -2.1759472 -2.1758019 -2.1758009 -2.1747151 -2.1747062 -0.4029398 -0.3968481 0.0327613 0.0346843 0.1354140 0.1415963 0.1769579 0.1829474 0.2352170 0.2381761 0.2743089 0.2752849 0.2965475 0.2989740 0.3946054 0.4003976 0.4566997 0.4612216 0.7110954 0.7208410 0.8458122 0.8604216 0.9028563 0.9066905 0.9372248 0.9528836 1.1354229 1.1393200 1.2256782 1.2389579 1.3233561 1.3292349 1.4384149 1.5006424 1.5241832 1.5391749 1.5565687 1.5980665 1.7319519 1.7588222 1.8111728 1.8277674 1.9099978 1.9235116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1335.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 465.602 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.755 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.48000 0.26667 437 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509130 -3.5504693 -3.5462243 -3.5457887 -3.5418023 -3.5417035 -2.9729613 -2.9729414 -2.1771689 -2.1771600 -2.1768243 -2.1768064 -2.1759659 -2.1759436 -2.1758176 -2.1758037 -2.1747232 -2.1747153 -0.4025828 -0.3969929 0.0297055 0.0317740 0.1388763 0.1436329 0.1773800 0.1837344 0.2350397 0.2379256 0.2727185 0.2736256 0.2964473 0.2987645 0.3995169 0.4055357 0.4642387 0.4673627 0.6883264 0.6978467 0.8352658 0.8487081 0.9099545 0.9155783 0.9421749 0.9661147 1.1419570 1.1542044 1.2546701 1.2648369 1.2966864 1.3002008 1.4454841 1.4982456 1.5251074 1.5404620 1.5666350 1.5906605 1.7031816 1.7254791 1.8433313 1.8625737 1.9199766 1.9358308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1910.174 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1041.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 236.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 580.543 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.9, HORB = 0.0, DIAG = 1.6 K= 0.16000 0.48000 0.33333 438 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509125 -3.5504694 -3.5462244 -3.5457886 -3.5418028 -3.5417038 -2.9729613 -2.9729415 -2.1771720 -2.1771477 -2.1768163 -2.1768112 -2.1759695 -2.1759562 -2.1758269 -2.1758223 -2.1747344 -2.1747299 -0.4022168 -0.3971556 0.0270118 0.0290841 0.1419289 0.1453633 0.1778521 0.1845821 0.2348818 0.2376896 0.2713022 0.2720133 0.2963764 0.2986275 0.4041334 0.4097865 0.4718144 0.4760461 0.6674103 0.6778722 0.8211842 0.8331800 0.9095679 0.9167596 0.9696810 0.9948606 1.1335946 1.1504572 1.2517161 1.2644065 1.3013407 1.3247683 1.4545891 1.4887946 1.5279597 1.5436749 1.5833436 1.5907119 1.6621269 1.6786994 1.8630057 1.8779129 1.9296742 1.9443811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1900.826 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1140.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 307.204 Mflops Seclr4(Backtransform (CPU)) : 0.010 578.648 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.2 K= 0.16000 0.48000 0.40000 439 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509120 -3.5504693 -3.5462242 -3.5457889 -3.5418031 -3.5417031 -2.9729612 -2.9729415 -2.1771600 -2.1771471 -2.1768121 -2.1767996 -2.1759726 -2.1759496 -2.1758347 -2.1758138 -2.1747360 -2.1747105 -0.4019084 -0.3973050 0.0250431 0.0270364 0.1441531 0.1465792 0.1782740 0.1853113 0.2347595 0.2375118 0.2702703 0.2707237 0.2963331 0.2985499 0.4076032 0.4127379 0.4782925 0.4852225 0.6503915 0.6626159 0.8103260 0.8206807 0.9089601 0.9160364 1.0030360 1.0280037 1.1141180 1.1333007 1.2342438 1.2430316 1.3446215 1.3629925 1.4627781 1.4806966 1.5240562 1.5445140 1.5976412 1.6053834 1.6255733 1.6341386 1.8397766 1.8592906 1.9559834 1.9631220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 58 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2571.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1285.975 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 440.906 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.172 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.48000 0.46667 440 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509122 -3.5504702 -3.5462244 -3.5457891 -3.5418029 -3.5417036 -2.9729612 -2.9729415 -2.1771603 -2.1771565 -2.1768178 -2.1768105 -2.1759797 -2.1759675 -2.1758252 -2.1758137 -2.1747193 -2.1747141 -0.4017290 -0.3973974 0.0240128 0.0259315 0.1453111 0.1471941 0.1785243 0.1857345 0.2346910 0.2374119 0.2697537 0.2699816 0.2963093 0.2985163 0.4094278 0.4142362 0.4823168 0.4912437 0.6404571 0.6541375 0.8046717 0.8139113 0.9086675 0.9155944 1.0340680 1.0572342 1.0920989 1.1080669 1.2268065 1.2313759 1.3775279 1.3886589 1.4587294 1.4864871 1.5117527 1.5495789 1.5967730 1.6037664 1.6129285 1.6181520 1.8192015 1.8398685 1.9657541 1.9878235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 429.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.20000 0.00000 441 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5526337 -3.5492386 -3.5473828 -3.5440469 -3.5423543 -3.5411701 -2.9730923 -2.9728518 -2.1772822 -2.1771222 -2.1767352 -2.1767246 -2.1759155 -2.1758938 -2.1758227 -2.1757691 -2.1747380 -2.1747135 -0.4584613 -0.3857571 0.0410022 0.0923536 0.1161096 0.1272176 0.1531803 0.1960404 0.2166791 0.2774991 0.2802277 0.2863176 0.3172489 0.3229013 0.4087614 0.4559331 0.4653276 0.4660143 0.7263010 0.7775470 0.8272683 0.8916688 0.8990146 0.9474143 0.9488381 0.9589884 1.0163215 1.0487940 1.1727643 1.2295829 1.2616656 1.3128819 1.3661074 1.4027951 1.4316939 1.5669895 1.6087642 1.6168395 1.6426870 1.7468691 1.7648171 1.8332882 1.8500072 1.9013734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1101.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 246.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.465 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.20000 0.06667 442 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526349 -3.5492399 -3.5473828 -3.5440466 -3.5423540 -3.5411699 -2.9730922 -2.9728519 -2.1772778 -2.1771364 -2.1767583 -2.1767357 -2.1759396 -2.1758961 -2.1758327 -2.1757761 -2.1747384 -2.1747249 -0.4580953 -0.3863571 0.0417752 0.0916711 0.1167001 0.1275743 0.1530128 0.1960145 0.2168992 0.2758885 0.2824480 0.2863638 0.3172577 0.3228962 0.4086383 0.4515287 0.4540104 0.4801294 0.7311810 0.7696619 0.8294765 0.8788159 0.9011350 0.9478285 0.9596019 0.9609245 1.0159469 1.0542899 1.1701438 1.2155343 1.2647348 1.3147668 1.3756642 1.3923173 1.4477229 1.5654670 1.5994466 1.6126446 1.6660187 1.7236834 1.7496140 1.8383445 1.8771821 1.9095473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1049.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 244.832 Mflops Seclr4(Backtransform (CPU)) : 0.050 113.093 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.20000 0.20000 0.13333 443 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526350 -3.5492399 -3.5473831 -3.5440465 -3.5423538 -3.5411700 -2.9730917 -2.9728523 -2.1772746 -2.1771380 -2.1767603 -2.1767385 -2.1759235 -2.1758971 -2.1758280 -2.1757788 -2.1747279 -2.1747014 -0.4570301 -0.3880814 0.0439977 0.0898071 0.1183144 0.1286125 0.1525213 0.1959500 0.2174323 0.2741321 0.2860412 0.2864873 0.3172714 0.3228838 0.4082402 0.4382530 0.4488646 0.4942025 0.7452485 0.7513379 0.8335049 0.8627024 0.8928303 0.9490128 0.9627672 0.9861961 1.0147904 1.0681696 1.1669294 1.1846162 1.2661728 1.3220626 1.3775479 1.3989503 1.4753995 1.5588196 1.5984398 1.6013732 1.6847432 1.7089917 1.7193142 1.8489774 1.9082361 1.9289112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 209.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.20000 0.20000 0.20000 444 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526347 -3.5492398 -3.5473822 -3.5440459 -3.5423521 -3.5411711 -2.9730911 -2.9728529 -2.1772204 -2.1771352 -2.1767537 -2.1767261 -2.1759186 -2.1759009 -2.1758259 -2.1757744 -2.1747294 -2.1746851 -0.4553668 -0.3907066 0.0473980 0.0870993 0.1206082 0.1302476 0.1517009 0.1958898 0.2179711 0.2732165 0.2866716 0.2900083 0.3172952 0.3228770 0.4074640 0.4262666 0.4419890 0.5069231 0.7308730 0.7670939 0.8327962 0.8497843 0.8838106 0.9507710 0.9638180 1.0094159 1.0127667 1.0883658 1.1459854 1.1728293 1.2647076 1.3355738 1.3616795 1.4259130 1.5056974 1.5405643 1.5898068 1.6155154 1.6471980 1.6953520 1.7576834 1.8503952 1.8874802 1.9644477 1.9774766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) 58 Time for los (hamilt) : 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1125.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 243.701 Mflops Seclr4(Backtransform (CPU)) : 0.010 554.286 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.20000 0.26667 445 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526347 -3.5492400 -3.5473818 -3.5440456 -3.5423519 -3.5411721 -2.9730904 -2.9728536 -2.1772020 -2.1771381 -2.1767549 -2.1767188 -2.1759145 -2.1758883 -2.1758524 -2.1757802 -2.1747357 -2.1746922 -0.4532921 -0.3938740 0.0515849 0.0838522 0.1232102 0.1323393 0.1505536 0.1958580 0.2182095 0.2731952 0.2869026 0.2940284 0.3173238 0.3228561 0.4061782 0.4159683 0.4350960 0.5170778 0.7140689 0.7950712 0.8162678 0.8504443 0.8781492 0.9526471 0.9645314 1.0097401 1.0155504 1.1042605 1.1188095 1.1925831 1.2635374 1.3438168 1.3534471 1.4445652 1.5107952 1.5387478 1.5809551 1.6217455 1.6465886 1.6811207 1.7993049 1.8224652 1.8787407 1.9239048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1069.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 331.546 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.1 K= 0.20000 0.20000 0.33333 446 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526351 -3.5492407 -3.5473816 -3.5440451 -3.5423522 -3.5411732 -2.9730897 -2.9728542 -2.1771975 -2.1771465 -2.1767508 -2.1767151 -2.1759287 -2.1759001 -2.1758392 -2.1757678 -2.1747338 -2.1747083 -0.4510984 -0.3971009 0.0561281 0.0802962 0.1257338 0.1346796 0.1491317 0.1958699 0.2180479 0.2738439 0.2871428 0.2977517 0.3173630 0.3228243 0.4043637 0.4077556 0.4295874 0.5236640 0.7042181 0.7951893 0.8276194 0.8553525 0.8749468 0.9535069 0.9660195 1.0052993 1.0080366 1.0635769 1.1561145 1.2225574 1.2648827 1.3252284 1.3702312 1.4429529 1.4817398 1.5667148 1.5755068 1.6198170 1.6756975 1.6850916 1.7858229 1.7993296 1.8756275 1.9260407 1.9949533 1.9994776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1119.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 305.055 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.344 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.20000 0.20000 0.40000 447 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526352 -3.5492402 -3.5473818 -3.5440451 -3.5423525 -3.5411726 -2.9730891 -2.9728547 -2.1771924 -2.1771470 -2.1767708 -2.1767245 -2.1759206 -2.1758793 -2.1758368 -2.1757812 -2.1747224 -2.1747020 -0.4491986 -0.3997996 0.0605612 0.0766714 0.1277699 0.1369631 0.1475848 0.1959001 0.2176510 0.2747078 0.2873445 0.3007046 0.3173895 0.3227983 0.4020094 0.4024174 0.4260980 0.5267349 0.7017312 0.7762388 0.8600279 0.8631405 0.8730861 0.9498526 0.9693307 0.9960350 0.9976303 1.0313409 1.1911972 1.2570958 1.2697011 1.3076833 1.3727016 1.4239189 1.4708749 1.5474261 1.6156842 1.6274405 1.6800377 1.7236310 1.7629949 1.7653832 1.8572662 1.9216867 1.9726922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1136.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 218.182 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.20000 0.20000 0.46667 448 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526364 -3.5492405 -3.5473820 -3.5440451 -3.5423533 -3.5411727 -2.9730888 -2.9728550 -2.1771938 -2.1771658 -2.1767756 -2.1767259 -2.1759162 -2.1758794 -2.1758493 -2.1757870 -2.1747346 -2.1747098 -0.4480712 -0.4013615 0.0640168 0.0736615 0.1289142 0.1385987 0.1463512 0.1959287 0.2173261 0.2752976 0.2874591 0.3023580 0.3174055 0.3227809 0.3990420 0.4011307 0.4244886 0.5275942 0.7032741 0.7640556 0.8629709 0.8720679 0.8989912 0.9331038 0.9753071 0.9844796 0.9880927 1.0176911 1.2140994 1.2776518 1.2873482 1.2930455 1.3576092 1.4053153 1.4831890 1.5257839 1.6302093 1.6561372 1.6857156 1.7142250 1.7612515 1.7723109 1.8258444 1.8903003 1.9641492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.4 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) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 934.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 231.099 Mflops Seclr4(Backtransform (CPU)) : 0.010 556.142 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.5 K= 0.20000 0.24000 0.00000 449 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526602 -3.5487097 -3.5479230 -3.5440336 -3.5422934 -3.5412273 -2.9730758 -2.9728590 -2.1772295 -2.1771192 -2.1767378 -2.1767372 -2.1759428 -2.1759077 -2.1758240 -2.1757652 -2.1747331 -2.1746972 -0.4508902 -0.3838954 0.0486272 0.0868095 0.1092062 0.1242236 0.1558740 0.2002203 0.2136014 0.2678098 0.2802762 0.2818163 0.3162524 0.3187408 0.4092612 0.4373874 0.4558820 0.4611148 0.7173851 0.7769640 0.8451072 0.8766716 0.8969630 0.9437039 0.9592441 0.9891400 1.0281236 1.0476090 1.1750267 1.2420741 1.2645057 1.3006947 1.3743524 1.4312277 1.4411147 1.5733472 1.5928776 1.6379069 1.6489475 1.7508509 1.7785573 1.8115985 1.8639810 1.9132273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1142.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 245.290 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.862 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.24000 0.06667 450 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526602 -3.5487099 -3.5479230 -3.5440346 -3.5422936 -3.5412260 -2.9730756 -2.9728592 -2.1772340 -2.1771266 -2.1767510 -2.1767384 -2.1759432 -2.1759072 -2.1758229 -2.1757821 -2.1747296 -2.1747124 -0.4505421 -0.3844381 0.0490511 0.0863544 0.1099213 0.1245951 0.1555114 0.2001757 0.2138291 0.2672369 0.2810860 0.2821331 0.3162524 0.3187346 0.4087793 0.4338490 0.4499256 0.4701245 0.7214225 0.7727540 0.8378952 0.8696565 0.8995196 0.9514809 0.9617104 0.9898679 1.0352017 1.0490917 1.1688229 1.2236587 1.2705628 1.3112586 1.3787981 1.4102148 1.4677386 1.5669912 1.5979209 1.6225155 1.6688771 1.7302043 1.7637059 1.8371656 1.8700575 1.9234603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1131.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 333.212 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.071 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.20000 0.24000 0.13333 451 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526605 -3.5487095 -3.5479228 -3.5440344 -3.5422929 -3.5412263 -2.9730752 -2.9728595 -2.1772265 -2.1771231 -2.1767520 -2.1767370 -2.1759351 -2.1758996 -2.1758115 -2.1757796 -2.1747140 -2.1746932 -0.4495291 -0.3859993 0.0502596 0.0850948 0.1119766 0.1256613 0.1544297 0.2000823 0.2143750 0.2660926 0.2817861 0.2842091 0.3162743 0.3187240 0.4071318 0.4264545 0.4438188 0.4827054 0.7311001 0.7614510 0.8272755 0.8566955 0.8975294 0.9612123 0.9746520 0.9919288 1.0427726 1.0653148 1.1563176 1.1902568 1.2745776 1.3316867 1.3842433 1.3986818 1.5017562 1.5544344 1.5984119 1.6129667 1.6923058 1.7080453 1.7363456 1.8697357 1.8904176 1.9369716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 234.887 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 1.5 K= 0.20000 0.24000 0.20000 452 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526604 -3.5487100 -3.5479227 -3.5440342 -3.5422916 -3.5412276 -2.9730747 -2.9728600 -2.1772077 -2.1771239 -2.1767540 -2.1767501 -2.1759295 -2.1759158 -2.1758140 -2.1757765 -2.1747260 -2.1746811 -0.4479477 -0.3883827 0.0520770 0.0832697 0.1151471 0.1272767 0.1526423 0.1999972 0.2149063 0.2651881 0.2821555 0.2873825 0.3162992 0.3187090 0.4039524 0.4194895 0.4379887 0.4953318 0.7278866 0.7635474 0.8196168 0.8429617 0.8950567 0.9611050 0.9894337 0.9966060 1.0442985 1.0990050 1.1431222 1.1580622 1.2752988 1.3504635 1.3673991 1.4197392 1.5240057 1.5435561 1.5903545 1.6283206 1.6676367 1.6975156 1.7592344 1.8669201 1.9145005 1.9574722 1.9988429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1033.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 209.741 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.20000 0.24000 0.26667 453 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526604 -3.5487102 -3.5479226 -3.5440341 -3.5422922 -3.5412285 -2.9730740 -2.9728607 -2.1771967 -2.1771263 -2.1767754 -2.1767516 -2.1759343 -2.1759140 -2.1758413 -2.1757834 -2.1747327 -2.1747020 -0.4459746 -0.3912689 0.0542465 0.0811489 0.1191378 0.1292179 0.1501887 0.1999714 0.2151080 0.2649075 0.2825601 0.2906379 0.3163205 0.3186881 0.3995629 0.4141822 0.4329555 0.5066400 0.7096404 0.7845638 0.8088569 0.8378962 0.8936887 0.9592527 0.9923779 0.9988700 1.0457519 1.1077961 1.1383831 1.1630662 1.2750903 1.3487576 1.3642998 1.4410535 1.4989860 1.5759837 1.5868802 1.6384799 1.6537370 1.6879527 1.7982734 1.8476278 1.9091888 1.9515186 1.9994059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 953.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 237.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 0.20000 0.24000 0.33333 454 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526614 -3.5487107 -3.5479225 -3.5440340 -3.5422924 -3.5412294 -2.9730734 -2.9728612 -2.1771956 -2.1771383 -2.1767804 -2.1767522 -2.1759444 -2.1759099 -2.1758471 -2.1757895 -2.1747382 -2.1747116 -0.4438875 -0.3942210 0.0564688 0.0790081 0.1236058 0.1311798 0.1471565 0.2000165 0.2148827 0.2652174 0.2829699 0.2935080 0.3163402 0.3186618 0.3952951 0.4100162 0.4294349 0.5154347 0.6937425 0.7856589 0.8198174 0.8415600 0.8928819 0.9562503 0.9902752 0.9922966 1.0448133 1.0729715 1.1726449 1.1941099 1.2762607 1.3309335 1.3654443 1.4484601 1.4814531 1.5759594 1.6134807 1.6314836 1.6721024 1.6958138 1.8015824 1.8354490 1.8940283 1.9341137 1.9643379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 934.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 229.250 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.20000 0.24000 0.40000 455 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526613 -3.5487107 -3.5479227 -3.5440339 -3.5422920 -3.5412289 -2.9730729 -2.9728617 -2.1771885 -2.1771450 -2.1767803 -2.1767369 -2.1759327 -2.1758921 -2.1758419 -2.1757815 -2.1747252 -2.1747017 -0.4420787 -0.3967000 0.0583840 0.0771764 0.1281456 0.1327902 0.1437338 0.2001055 0.2144150 0.2657899 0.2833156 0.2956276 0.3163535 0.3186389 0.3922154 0.4068592 0.4274442 0.5209953 0.6838009 0.7725719 0.8380271 0.8599210 0.8922899 0.9489773 0.9798674 0.9849759 1.0387379 1.0533793 1.2033978 1.2319358 1.2804045 1.3154350 1.3483099 1.4395091 1.4825067 1.5587962 1.6365720 1.6552158 1.6800075 1.7223104 1.7901581 1.8038862 1.8617861 1.9225053 1.9700877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1085.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.940 307.917 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.20000 0.24000 0.46667 456 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526615 -3.5487111 -3.5479229 -3.5440340 -3.5422928 -3.5412291 -2.9730727 -2.9728619 -2.1771877 -2.1771474 -2.1767836 -2.1767400 -2.1759245 -2.1758965 -2.1758551 -2.1757895 -2.1747231 -2.1747069 -0.4410043 -0.3981393 0.0595429 0.0760659 0.1319926 0.1335825 0.1406116 0.2001759 0.2140441 0.2662110 0.2835111 0.2967368 0.3163509 0.3186258 0.3906595 0.4051237 0.4265854 0.5234769 0.6795406 0.7644758 0.8425256 0.8918641 0.8929448 0.9279433 0.9733760 0.9781663 1.0327725 1.0488165 1.2293919 1.2546762 1.2854864 1.3070028 1.3286208 1.4209251 1.5017875 1.5374402 1.6405633 1.6835321 1.7033058 1.7440041 1.7583327 1.7927425 1.8349586 1.8921992 1.9895552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1107.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 440.687 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.669 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.28000 0.00000 457 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526178 -3.5484710 -3.5481757 -3.5440905 -3.5422246 -3.5412927 -2.9730575 -2.9728680 -2.1772237 -2.1771050 -2.1767694 -2.1767580 -2.1759679 -2.1759240 -2.1758263 -2.1757881 -2.1747287 -2.1747201 -0.4424477 -0.3824323 0.0537037 0.0846020 0.0923856 0.1309847 0.1586988 0.2053951 0.2098440 0.2584489 0.2780197 0.2798783 0.3140219 0.3158832 0.4102215 0.4199345 0.4436420 0.4580468 0.7139054 0.7702960 0.8441589 0.8752837 0.8973728 0.9331123 0.9646716 1.0199636 1.0366838 1.0720960 1.1720505 1.2519941 1.2637918 1.2880224 1.3865418 1.4435677 1.4779298 1.5717441 1.5849081 1.6577829 1.6608880 1.7481009 1.7741286 1.8218462 1.8868824 1.9031040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1085.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 249.519 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.862 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.28000 0.06667 458 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526173 -3.5484708 -3.5481752 -3.5440907 -3.5422243 -3.5412910 -2.9730573 -2.9728681 -2.1772242 -2.1770988 -2.1767696 -2.1767548 -2.1759531 -2.1759166 -2.1758127 -2.1757903 -2.1747129 -2.1746903 -0.4421236 -0.3829059 0.0535792 0.0835800 0.0941835 0.1312701 0.1582540 0.2052710 0.2101568 0.2580932 0.2779676 0.2806745 0.3140172 0.3158849 0.4086446 0.4178362 0.4439611 0.4613630 0.7161957 0.7697224 0.8313814 0.8685772 0.9048072 0.9367504 0.9668486 1.0310551 1.0373887 1.0711619 1.1648590 1.2316163 1.2746584 1.3008031 1.3883860 1.4241278 1.5014338 1.5642240 1.5916114 1.6400779 1.6768716 1.7329444 1.7990420 1.8064540 1.8855515 1.9232536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 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) 58 Time for los (hamilt) : 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1063.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 240.425 Mflops Seclr4(Backtransform (CPU)) : 0.010 552.434 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.28000 0.13333 459 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526169 -3.5484704 -3.5481750 -3.5440901 -3.5422223 -3.5412909 -2.9730570 -2.9728684 -2.1772027 -2.1770978 -2.1767815 -2.1767524 -2.1759369 -2.1759135 -2.1758098 -2.1757693 -2.1746933 -2.1746896 -0.4411807 -0.3842711 0.0532864 0.0816605 0.0982897 0.1320922 0.1569359 0.2050302 0.2108623 0.2572560 0.2780549 0.2825215 0.3140097 0.3158980 0.4035868 0.4152595 0.4425540 0.4705280 0.7204366 0.7669259 0.8135069 0.8530849 0.9083904 0.9512662 0.9695959 1.0362780 1.0627152 1.0695536 1.1508888 1.2014741 1.2789148 1.3305978 1.3910054 1.4013275 1.5355409 1.5515798 1.5908830 1.6384848 1.6911210 1.7193064 1.7669317 1.8549783 1.8866865 1.9490860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1033.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 243.229 Mflops Seclr4(Backtransform (CPU)) : 0.070 79.980 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.20000 0.28000 0.20000 460 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526178 -3.5484706 -3.5481750 -3.5440901 -3.5422227 -3.5412926 -2.9730565 -2.9728688 -2.1771927 -2.1771098 -2.1767846 -2.1767546 -2.1759450 -2.1759250 -2.1758171 -2.1757849 -2.1747308 -2.1746902 -0.4397094 -0.3863622 0.0529875 0.0796837 0.1035180 0.1333567 0.1548051 0.2048502 0.2115348 0.2564211 0.2783658 0.2847423 0.3139893 0.3158907 0.3971543 0.4136864 0.4395295 0.4823914 0.7166149 0.7652226 0.8082072 0.8356094 0.9084542 0.9567645 0.9779145 1.0354909 1.0686623 1.1049367 1.1389625 1.1701887 1.2795311 1.3538329 1.3780219 1.4068842 1.5218111 1.5776929 1.5920596 1.6527938 1.6842585 1.7081390 1.7646157 1.8852407 1.9028771 1.9629002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1028.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 250.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.28000 0.26667 461 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526179 -3.5484708 -3.5481749 -3.5440894 -3.5422231 -3.5412931 -2.9730559 -2.9728694 -2.1771849 -2.1771119 -2.1767855 -2.1767518 -2.1759501 -2.1759215 -2.1758262 -2.1757817 -2.1747244 -2.1746928 -0.4378737 -0.3889044 0.0528193 0.0778520 0.1092689 0.1348998 0.1519774 0.2048211 0.2118430 0.2559713 0.2788266 0.2868734 0.3139665 0.3158606 0.3915608 0.4123683 0.4362892 0.4945527 0.6999173 0.7694396 0.8133528 0.8250504 0.9080334 0.9514960 0.9833927 1.0322103 1.0741042 1.1198191 1.1484860 1.1598317 1.2788457 1.3441263 1.3732750 1.4285671 1.5036467 1.5923523 1.6158186 1.6563954 1.6713414 1.7022139 1.7933235 1.8766872 1.9192634 1.9713818 1.9735415 1.9949466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1377.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 481.637 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.28000 0.33333 462 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526182 -3.5484709 -3.5481758 -3.5440895 -3.5422238 -3.5412942 -2.9730554 -2.9728699 -2.1771835 -2.1771167 -2.1767898 -2.1767605 -2.1759541 -2.1759311 -2.1758469 -2.1757924 -2.1747281 -2.1747085 -0.4359317 -0.3915180 0.0528087 0.0762850 0.1150054 0.1364797 0.1486652 0.2049442 0.2116676 0.2559928 0.2793148 0.2885672 0.3139437 0.3157825 0.3875122 0.4111896 0.4336667 0.5054203 0.6807629 0.7689802 0.8142354 0.8388013 0.9070335 0.9424892 0.9814156 1.0210038 1.0819975 1.0995689 1.1609965 1.2028531 1.2788087 1.3259232 1.3550540 1.4513824 1.4986521 1.5916697 1.6270271 1.6612080 1.6859308 1.7047789 1.8149677 1.8630288 1.9025902 1.9401338 1.9483341 1.9995675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1142.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 340.520 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.1 K= 0.20000 0.28000 0.40000 463 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526179 -3.5484707 -3.5481759 -3.5440894 -3.5422236 -3.5412938 -2.9730550 -2.9728703 -2.1771803 -2.1771164 -2.1767879 -2.1767574 -2.1759296 -2.1759130 -2.1758450 -2.1757932 -2.1747182 -2.1747025 -0.4342476 -0.3937233 0.0528957 0.0751208 0.1200845 0.1377961 0.1453117 0.2051767 0.2111769 0.2562956 0.2797249 0.2896698 0.3139328 0.3156992 0.3850215 0.4103357 0.4319724 0.5136301 0.6658401 0.7629936 0.8176285 0.8644475 0.9051800 0.9315643 0.9778230 1.0001133 1.0855269 1.0900938 1.1844575 1.2402304 1.2817564 1.3088851 1.3319673 1.4531208 1.5069960 1.5796679 1.6421553 1.6659954 1.7124931 1.7185775 1.8173817 1.8279066 1.8719459 1.9250621 1.9573982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1142.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 268.002 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.20000 0.28000 0.46667 464 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526173 -3.5484707 -3.5481763 -3.5440893 -3.5422234 -3.5412937 -2.9730547 -2.9728705 -2.1771697 -2.1771189 -2.1767848 -2.1767573 -2.1759417 -2.1759163 -2.1758545 -2.1757894 -2.1747198 -2.1746990 -0.4332466 -0.3950089 0.0529778 0.0744950 0.1234200 0.1385327 0.1428827 0.2053802 0.2107491 0.2565612 0.2799585 0.2901874 0.3139281 0.3156487 0.3838629 0.4099192 0.4311714 0.5180484 0.6578648 0.7583113 0.8211406 0.8912898 0.9039533 0.9172875 0.9757097 0.9816303 1.0840169 1.0900370 1.2135643 1.2441463 1.2823883 1.3102955 1.3185518 1.4359571 1.5312161 1.5580503 1.6576985 1.6743235 1.7191100 1.7561309 1.7820591 1.8123355 1.8552081 1.9013847 1.9872804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1289.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 504.037 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.797 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.32000 0.00000 465 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525060 -3.5490173 -3.5476438 -3.5442119 -3.5421476 -3.5413651 -2.9730379 -2.9728786 -2.1772048 -2.1770926 -2.1767744 -2.1767625 -2.1759620 -2.1759261 -2.1758037 -2.1757898 -2.1747146 -2.1746902 -0.4334102 -0.3817071 0.0527628 0.0760989 0.0894717 0.1377936 0.1616775 0.2053512 0.2113302 0.2501119 0.2748238 0.2789521 0.3090834 0.3155914 0.4058903 0.4105937 0.4307685 0.4544782 0.7160928 0.7621303 0.8262283 0.8884352 0.8907985 0.9283837 0.9720846 1.0180609 1.0778702 1.0868057 1.1726331 1.2479467 1.2679699 1.2998181 1.3946350 1.4576679 1.5024972 1.5636451 1.5929166 1.6766777 1.6807952 1.7448112 1.7620974 1.8449176 1.8668383 1.8941993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1289.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 336.025 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.797 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.20000 0.32000 0.06667 466 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525062 -3.5490176 -3.5476435 -3.5442120 -3.5421485 -3.5413635 -2.9730378 -2.9728787 -2.1772070 -2.1770995 -2.1767922 -2.1767708 -2.1759644 -2.1759353 -2.1758157 -2.1757841 -2.1747125 -2.1747011 -0.4331179 -0.3821014 0.0522420 0.0751855 0.0914163 0.1379903 0.1612274 0.2054575 0.2114204 0.2498513 0.2747832 0.2794112 0.3090758 0.3155653 0.4020295 0.4109821 0.4343661 0.4553550 0.7157336 0.7645297 0.8148584 0.8787653 0.9025008 0.9267066 0.9727299 1.0329900 1.0705006 1.0896013 1.1691677 1.2385689 1.2798857 1.3014385 1.3949945 1.4352254 1.5292875 1.5663207 1.5820818 1.6666433 1.6927316 1.7481198 1.7770776 1.8348462 1.8472373 1.9200694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 218.182 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 3.9, HORB = 0.0, DIAG = 1.6 K= 0.20000 0.32000 0.13333 467 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525060 -3.5490172 -3.5476433 -3.5442119 -3.5421464 -3.5413635 -2.9730375 -2.9728789 -2.1771924 -2.1771016 -2.1767921 -2.1767693 -2.1759574 -2.1759293 -2.1758095 -2.1757882 -2.1746931 -2.1746846 -0.4322674 -0.3832393 0.0509127 0.0733464 0.0960734 0.1385556 0.1599110 0.2057362 0.2116588 0.2492100 0.2747795 0.2805223 0.3090645 0.3154776 0.3954322 0.4110335 0.4395864 0.4597891 0.7137386 0.7669485 0.7993220 0.8584086 0.9170183 0.9310287 0.9717139 1.0559583 1.0703896 1.0917046 1.1636534 1.2180112 1.2892177 1.3199994 1.3922257 1.4080784 1.5500681 1.5665673 1.5850093 1.6742825 1.6965019 1.7447821 1.7917445 1.8248293 1.8526341 1.9425888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) : 0.3 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1425.648 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 822.489 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 209.654 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 1.7 K= 0.20000 0.32000 0.20000 468 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525057 -3.5490171 -3.5476431 -3.5442111 -3.5421463 -3.5413642 -2.9730371 -2.9728793 -2.1771798 -2.1771035 -2.1767868 -2.1767609 -2.1759439 -2.1759322 -2.1758071 -2.1757696 -2.1747074 -2.1746906 -0.4309410 -0.3849886 0.0492694 0.0714436 0.1019417 0.1394121 0.1578402 0.2060944 0.2119288 0.2484823 0.2749613 0.2817430 0.3090474 0.3153278 0.3895625 0.4109119 0.4411819 0.4695659 0.7063301 0.7580677 0.8046030 0.8370873 0.9197465 0.9401233 0.9719633 1.0477479 1.0885030 1.1156683 1.1605835 1.1938875 1.2876248 1.3428918 1.3870546 1.3935941 1.5255085 1.5865144 1.6192642 1.6859760 1.6948200 1.7345830 1.7767532 1.8593261 1.8725241 1.9479203 1.9857320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 904.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 380.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.0 K= 0.20000 0.32000 0.26667 469 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525065 -3.5490171 -3.5476429 -3.5442112 -3.5421470 -3.5413649 -2.9730366 -2.9728798 -2.1771775 -2.1771074 -2.1767961 -2.1767624 -2.1759606 -2.1759343 -2.1758107 -2.1757846 -2.1747225 -2.1746934 -0.4292871 -0.3871265 0.0477376 0.0697161 0.1081314 0.1404104 0.1552193 0.2064557 0.2120591 0.2479701 0.2753151 0.2827129 0.3090232 0.3150962 0.3852755 0.4109067 0.4405642 0.4820265 0.6898014 0.7508818 0.8168307 0.8265169 0.9198366 0.9345440 0.9758998 1.0480436 1.0839708 1.1466379 1.1659776 1.1845921 1.2840597 1.3312552 1.3747795 1.4153816 1.5164261 1.6005046 1.6455778 1.6690366 1.7101133 1.7259534 1.7950813 1.8681111 1.8896839 1.9324689 1.9721066 1.9926812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1224.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 337.699 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.20000 0.32000 0.33333 470 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525064 -3.5490175 -3.5476441 -3.5442112 -3.5421477 -3.5413659 -2.9730361 -2.9728802 -2.1771775 -2.1771112 -2.1767964 -2.1767673 -2.1759433 -2.1759408 -2.1758374 -2.1757948 -2.1747246 -2.1747040 -0.4275382 -0.3893366 0.0465529 0.0682688 0.1139860 0.1413055 0.1523959 0.2067882 0.2119477 0.2478070 0.2757312 0.2832701 0.3090009 0.3148506 0.3825458 0.4111827 0.4394577 0.4945582 0.6691088 0.7485758 0.8074359 0.8488688 0.9150660 0.9258901 0.9769394 1.0399129 1.0899726 1.1426204 1.1700238 1.2234549 1.2803409 1.3085670 1.3510633 1.4492281 1.5203594 1.6087582 1.6326096 1.6754417 1.7187000 1.7371135 1.8241438 1.8509179 1.8791790 1.9192098 1.9641113 1.9922527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1206.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 220.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.20000 0.32000 0.40000 471 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525056 -3.5490176 -3.5476433 -3.5442112 -3.5421475 -3.5413656 -2.9730358 -2.9728805 -2.1771626 -2.1771090 -2.1767913 -2.1767633 -2.1759319 -2.1759187 -2.1758439 -2.1757928 -2.1747155 -2.1746970 -0.4260215 -0.3912120 0.0457846 0.0672102 0.1188448 0.1417537 0.1499785 0.2070743 0.2116561 0.2479116 0.2761038 0.2834611 0.3089879 0.3146537 0.3810326 0.4116779 0.4385445 0.5051512 0.6512214 0.7468216 0.8036414 0.8712277 0.9065754 0.9241674 0.9760437 1.0154170 1.1093846 1.1378058 1.1775010 1.2515648 1.2811107 1.2945973 1.3322844 1.4616892 1.5318791 1.6089180 1.6329183 1.6751964 1.7166703 1.7725617 1.8005897 1.8413712 1.8821887 1.9176320 1.9530452 1.9789063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 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) : 2.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1148.248 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 252.947 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.9, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.32000 0.46667 472 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525056 -3.5490178 -3.5476440 -3.5442110 -3.5421469 -3.5413658 -2.9730356 -2.9728807 -2.1771620 -2.1771093 -2.1767918 -2.1767649 -2.1759542 -2.1759249 -2.1758423 -2.1757915 -2.1747045 -2.1746974 -0.4251197 -0.3923100 0.0454149 0.0666473 0.1217871 0.1416485 0.1486680 0.2072534 0.2114035 0.2480522 0.2763170 0.2834711 0.3089775 0.3145614 0.3803681 0.4120814 0.4380536 0.5114883 0.6408004 0.7452385 0.8038620 0.8786514 0.9134034 0.9223095 0.9752941 0.9927921 1.1251358 1.1341637 1.1908483 1.2361080 1.2791864 1.3177663 1.3228070 1.4493106 1.5531816 1.5943072 1.6585890 1.6728638 1.7092787 1.7603631 1.8157068 1.8483698 1.8661422 1.8908600 1.9723994 1.9940710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1404.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.760 394.308 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.979 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.20000 0.36000 0.00000 473 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523286 -3.5495541 -3.5471232 -3.5443975 -3.5420659 -3.5414442 -2.9730176 -2.9728910 -2.1771922 -2.1771241 -2.1768034 -2.1767995 -2.1759762 -2.1759511 -2.1758052 -2.1757954 -2.1747183 -2.1747088 -0.4241082 -0.3820618 0.0477327 0.0617110 0.0997467 0.1435999 0.1648466 0.2000576 0.2175578 0.2430895 0.2724539 0.2775137 0.3044494 0.3146782 0.3952712 0.4064182 0.4229832 0.4502463 0.7232057 0.7553231 0.8081648 0.8676730 0.9078667 0.9338806 0.9813521 1.0194273 1.0883776 1.0911848 1.1950357 1.2360458 1.2808668 1.3355871 1.3971346 1.4664541 1.5163336 1.5572589 1.6028625 1.6845402 1.7105010 1.7397902 1.7713675 1.7796582 1.8855162 1.9004694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1107.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 434.206 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.669 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.36000 0.06667 474 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523281 -3.5495538 -3.5471227 -3.5443972 -3.5420663 -3.5414422 -2.9730175 -2.9728911 -2.1771745 -2.1771162 -2.1768010 -2.1767959 -2.1759721 -2.1759546 -2.1758085 -2.1757879 -2.1747131 -2.1747026 -0.4238566 -0.3823675 0.0471105 0.0613970 0.1009862 0.1436857 0.1644765 0.2002663 0.2175786 0.2429164 0.2723740 0.2777229 0.3044476 0.3145895 0.3926510 0.4067714 0.4268930 0.4506726 0.7188916 0.7606723 0.7981451 0.8783431 0.8977288 0.9319714 0.9783164 1.0376497 1.0665409 1.1088002 1.1946889 1.2370593 1.2847794 1.3325231 1.3942561 1.4445403 1.5463251 1.5610241 1.5827001 1.6987052 1.7169954 1.7463501 1.7712938 1.7813504 1.8586274 1.9163132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 216.549 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.20000 0.36000 0.13333 475 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523273 -3.5495539 -3.5471225 -3.5443974 -3.5420646 -3.5414422 -2.9730172 -2.9728913 -2.1771760 -2.1771083 -2.1768001 -2.1767795 -2.1759703 -2.1759440 -2.1758138 -2.1757940 -2.1747010 -2.1746847 -0.4231254 -0.3832524 0.0454873 0.0605432 0.1043440 0.1439126 0.1634185 0.2008268 0.2176307 0.2424617 0.2722179 0.2781827 0.3044305 0.3143230 0.3880114 0.4071958 0.4352094 0.4526650 0.7103680 0.7607558 0.7917437 0.8707007 0.9020387 0.9312564 0.9735875 1.0378929 1.0836551 1.1179382 1.1947684 1.2321286 1.2975771 1.3298240 1.3802613 1.4216774 1.5496622 1.5729192 1.5959219 1.7140410 1.7199922 1.7591063 1.7807988 1.7938119 1.8282436 1.9216713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1085.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 438.549 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.36000 0.20000 476 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523278 -3.5495532 -3.5471223 -3.5443966 -3.5420644 -3.5414431 -2.9730169 -2.9728915 -2.1771663 -2.1770999 -2.1767986 -2.1767713 -2.1759565 -2.1759435 -2.1758094 -2.1758031 -2.1747073 -2.1746907 -0.4219863 -0.3846175 0.0434034 0.0593422 0.1090075 0.1441966 0.1618401 0.2015808 0.2176933 0.2419039 0.2721593 0.2785191 0.3044131 0.3139308 0.3841802 0.4076670 0.4418896 0.4591165 0.6990469 0.7443363 0.8065820 0.8480469 0.9158925 0.9315224 0.9697952 1.0251055 1.1149220 1.1310008 1.1969157 1.2189874 1.3017529 1.3374382 1.3673340 1.4043102 1.5315986 1.5891050 1.6425105 1.6996711 1.7364577 1.7611764 1.7746098 1.8171666 1.8415340 1.9120481 1.9718584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1033.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.320 219.275 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.20000 0.36000 0.26667 477 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523270 -3.5495532 -3.5471225 -3.5443965 -3.5420649 -3.5414436 -2.9730165 -2.9728919 -2.1771638 -2.1771014 -2.1767926 -2.1767639 -2.1759550 -2.1759350 -2.1758112 -2.1757870 -2.1747230 -2.1746988 -0.4205677 -0.3862959 0.0413692 0.0580061 0.1141375 0.1443908 0.1600142 0.2023433 0.2177251 0.2414449 0.2722569 0.2785241 0.3043828 0.3134822 0.3817314 0.4084072 0.4445190 0.4708769 0.6819292 0.7322631 0.8142469 0.8434307 0.9131863 0.9303154 0.9720314 1.0282088 1.1013296 1.1729582 1.2023108 1.2114116 1.2962859 1.3169251 1.3804252 1.3999920 1.5312271 1.6073736 1.6621305 1.6827941 1.7447968 1.7666114 1.7841947 1.8271933 1.8625135 1.8947929 1.9522120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.7 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 261.019 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.36000 0.33333 478 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523268 -3.5495541 -3.5471226 -3.5443967 -3.5420650 -3.5414441 -2.9730161 -2.9728922 -2.1771570 -2.1771117 -2.1767943 -2.1767674 -2.1759520 -2.1759321 -2.1758334 -2.1757918 -2.1747228 -2.1746912 -0.4190698 -0.3880427 0.0397061 0.0567449 0.1190162 0.1443005 0.1583030 0.2029597 0.2176981 0.2412094 0.2724638 0.2781963 0.3043491 0.3130881 0.3804199 0.4094296 0.4455147 0.4842958 0.6608744 0.7275172 0.8042802 0.8620661 0.9013028 0.9306819 0.9744024 1.0404994 1.0844594 1.1838022 1.1989390 1.2466580 1.2820979 1.2984627 1.3594892 1.4378353 1.5417355 1.6179825 1.6423299 1.6860117 1.7413346 1.7914942 1.7981662 1.8230605 1.8431148 1.8977353 1.9678290 1.9927591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1236.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.610 82.196 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.8 K= 0.20000 0.36000 0.40000 479 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523269 -3.5495542 -3.5471217 -3.5443974 -3.5420657 -3.5414440 -2.9730159 -2.9728925 -2.1771549 -2.1771144 -2.1768024 -2.1767729 -2.1759604 -2.1759300 -2.1758558 -2.1758016 -2.1747170 -2.1747050 -0.4177719 -0.3895346 0.0385668 0.0557614 0.1229853 0.1438372 0.1570636 0.2033615 0.2176290 0.2411842 0.2726959 0.2777154 0.3043269 0.3128116 0.3798120 0.4104885 0.4460348 0.4964393 0.6418467 0.7261881 0.7969489 0.8665822 0.9081663 0.9315846 0.9749056 1.0285806 1.0956945 1.1748190 1.2001297 1.2528108 1.2903960 1.3016634 1.3427330 1.4622465 1.5526712 1.6185086 1.6430249 1.6782538 1.7353203 1.7742899 1.8047687 1.8218214 1.8458035 1.9351808 1.9658480 1.9838630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1236.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 423.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 596.758 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.36000 0.46667 480 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523274 -3.5495540 -3.5471221 -3.5443974 -3.5420655 -3.5414437 -2.9730157 -2.9728926 -2.1771599 -2.1771192 -2.1768047 -2.1767800 -2.1759683 -2.1759140 -2.1758463 -2.1758033 -2.1747124 -2.1747016 -0.4170002 -0.3904124 0.0379967 0.0552216 0.1253152 0.1433133 0.1564577 0.2035497 0.2175723 0.2412328 0.2728511 0.2773672 0.3043160 0.3126829 0.3795789 0.4111755 0.4463003 0.5041124 0.6302679 0.7258505 0.7942429 0.8598414 0.9262554 0.9342282 0.9755995 1.0050254 1.1249503 1.1549438 1.2013527 1.2385754 1.2916343 1.3292599 1.3380435 1.4597953 1.5656408 1.6346196 1.6416969 1.6674167 1.7303576 1.7393525 1.8093419 1.8206170 1.8807323 1.9266332 1.9718782 1.9881106 1.9927967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1070.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 260.586 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.490 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.40000 0.00000 481 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520855 -3.5500708 -3.5466212 -3.5446436 -3.5419791 -3.5415270 -2.9729970 -2.9729051 -2.1771895 -2.1771194 -2.1768219 -2.1768079 -2.1759804 -2.1759623 -2.1758007 -2.1757975 -2.1747264 -2.1746976 -0.4149187 -0.3837925 0.0421611 0.0501184 0.1120625 0.1473019 0.1682611 0.1939993 0.2233988 0.2378098 0.2710749 0.2757551 0.3009232 0.3124955 0.3878410 0.3967624 0.4231856 0.4454696 0.7340099 0.7512441 0.7928770 0.8436170 0.9238725 0.9419101 0.9928038 1.0223658 1.0791984 1.0814217 1.2233492 1.2289219 1.3127176 1.3769574 1.3973741 1.4716059 1.5283459 1.5576668 1.6017362 1.6646886 1.6892208 1.7557688 1.7632926 1.7743006 1.8961917 1.9287620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1112.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 326.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 569.216 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.20000 0.40000 0.06667 482 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520852 -3.5500703 -3.5466211 -3.5446432 -3.5419794 -3.5415274 -2.9729969 -2.9729052 -2.1771670 -2.1771177 -2.1768096 -2.1768055 -2.1759744 -2.1759617 -2.1758058 -2.1757844 -2.1747085 -2.1746982 -0.4147187 -0.3840040 0.0415395 0.0498971 0.1129456 0.1472556 0.1680549 0.1942640 0.2233981 0.2377046 0.2709208 0.2757690 0.3009209 0.3123392 0.3860667 0.3982808 0.4258247 0.4460624 0.7240653 0.7586752 0.7859469 0.8557320 0.9134230 0.9397490 0.9827946 1.0380484 1.0571801 1.1110646 1.2229899 1.2310841 1.3141321 1.3699766 1.3907673 1.4568160 1.5473640 1.5687576 1.5805268 1.6834348 1.7009264 1.7526976 1.7603646 1.7820811 1.8831183 1.9242469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1142.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 438.549 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.40000 0.13333 483 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520848 -3.5500703 -3.5466206 -3.5446426 -3.5419776 -3.5415262 -2.9729967 -2.9729053 -2.1771632 -2.1771080 -2.1768095 -2.1767916 -2.1759656 -2.1759466 -2.1757990 -2.1757881 -2.1746998 -2.1746895 -0.4141379 -0.3846178 0.0399054 0.0492250 0.1153763 0.1471025 0.1674951 0.1949986 0.2233931 0.2374200 0.2705792 0.2757120 0.3009055 0.3119233 0.3833690 0.4005133 0.4330057 0.4480136 0.7099200 0.7491336 0.7940517 0.8772497 0.8884380 0.9392151 0.9736949 1.0143885 1.0966461 1.1311064 1.2223340 1.2364618 1.3192870 1.3559061 1.3689998 1.4414073 1.5479585 1.5698507 1.6105369 1.6892418 1.7328833 1.7495388 1.7700334 1.7946132 1.8563917 1.9112597 1.9994896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1107.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 234.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 0.20000 0.40000 0.20000 484 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520849 -3.5500707 -3.5466204 -3.5446437 -3.5419780 -3.5415271 -2.9729965 -2.9729055 -2.1771619 -2.1771191 -2.1768065 -2.1767935 -2.1759749 -2.1759456 -2.1758107 -2.1758053 -2.1747133 -2.1746898 -0.4132350 -0.3855699 0.0377618 0.0481542 0.1188095 0.1467937 0.1667288 0.1960282 0.2233752 0.2370490 0.2702102 0.2753770 0.3008724 0.3113441 0.3815962 0.4023115 0.4418719 0.4526046 0.6952530 0.7297063 0.8123731 0.8648599 0.8935517 0.9403703 0.9654927 0.9995648 1.1336203 1.1449386 1.2230338 1.2392894 1.3229008 1.3390668 1.3558985 1.4262956 1.5393309 1.5861056 1.6530097 1.6950979 1.7127878 1.7681339 1.8012631 1.8119594 1.8411403 1.8893788 1.9593135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1112.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 237.381 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.20000 0.40000 0.26667 485 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520840 -3.5500707 -3.5466199 -3.5446437 -3.5419787 -3.5415277 -2.9729962 -2.9729058 -2.1771500 -2.1771115 -2.1768011 -2.1767868 -2.1759747 -2.1759494 -2.1758196 -2.1758109 -2.1747243 -2.1746998 -0.4121134 -0.3867483 0.0355998 0.0468535 0.1226098 0.1462887 0.1659473 0.1971402 0.2233574 0.2367058 0.2699534 0.2747132 0.3008337 0.3107810 0.3808591 0.4039220 0.4477558 0.4627150 0.6775025 0.7151260 0.8168167 0.8616498 0.8930964 0.9398874 0.9671396 1.0018251 1.1194700 1.1847566 1.2317947 1.2359044 1.3037554 1.3239913 1.3831880 1.4080500 1.5457662 1.6064739 1.6671220 1.6815056 1.7185073 1.7693080 1.8076720 1.8359270 1.8587649 1.8687179 1.9383044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1159.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 322.855 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.20000 0.40000 0.33333 486 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520838 -3.5500705 -3.5466199 -3.5446435 -3.5419781 -3.5415272 -2.9729959 -2.9729060 -2.1771492 -2.1771224 -2.1768056 -2.1767781 -2.1759541 -2.1759369 -2.1758274 -2.1757901 -2.1747259 -2.1746882 -0.4109320 -0.3879840 0.0337703 0.0455619 0.1261918 0.1455831 0.1653126 0.1981235 0.2233314 0.2364844 0.2698371 0.2738386 0.3007985 0.3103454 0.3807567 0.4054550 0.4512045 0.4759300 0.6571120 0.7075297 0.8057403 0.8639975 0.8979096 0.9394174 0.9715588 1.0199636 1.0952121 1.1914518 1.2264995 1.2684912 1.2784089 1.3245810 1.3880480 1.4228198 1.5604765 1.6221830 1.6425722 1.6819124 1.7266231 1.7563431 1.8060866 1.8262900 1.8593740 1.9012813 1.9599623 1.9900785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1021.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 253.961 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.0, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.40000 0.40000 487 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520839 -3.5500708 -3.5466202 -3.5446439 -3.5419793 -3.5415277 -2.9729957 -2.9729062 -2.1771512 -2.1771178 -2.1768030 -2.1767817 -2.1759643 -2.1759495 -2.1758405 -2.1758055 -2.1747270 -2.1747174 -0.4099113 -0.3890481 0.0324755 0.0445269 0.1290457 0.1447971 0.1649013 0.1988319 0.2232948 0.2363905 0.2698321 0.2729795 0.3007715 0.3100624 0.3808813 0.4067314 0.4536196 0.4883339 0.6386803 0.7043086 0.7962443 0.8509219 0.9230844 0.9401312 0.9736282 1.0342760 1.0802031 1.1705668 1.2255719 1.2550226 1.3171260 1.3307210 1.3718557 1.4555355 1.5695009 1.6157294 1.6476023 1.6784952 1.7200442 1.7404837 1.7789028 1.8082475 1.8922357 1.9453021 1.9768192 1.9858440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1404.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 475.673 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.40000 0.46667 488 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520844 -3.5500705 -3.5466205 -3.5446438 -3.5419782 -3.5415279 -2.9729956 -2.9729063 -2.1771514 -2.1771233 -2.1768159 -2.1767815 -2.1759766 -2.1759415 -2.1758428 -2.1758003 -2.1747083 -2.1746990 -0.4093052 -0.3896777 0.0318116 0.0439518 0.1306826 0.1442280 0.1647150 0.1991981 0.2232678 0.2363775 0.2698795 0.2724333 0.3007555 0.3099361 0.3809918 0.4074709 0.4549467 0.4962809 0.6273588 0.7032402 0.7916941 0.8416079 0.9375516 0.9488759 0.9779224 1.0174979 1.1030453 1.1378951 1.2285659 1.2439010 1.3350942 1.3516879 1.3624155 1.4661769 1.5706996 1.6305284 1.6447980 1.6698320 1.7044254 1.7391902 1.7700512 1.7847638 1.9368774 1.9560451 1.9821801 1.9964905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 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) 58 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1049.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 262.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.732 Mflops TIME HAMILT (CPU) = 0.6, HNS = 1.1, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.44000 0.00000 489 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5517811 -3.5505585 -3.5461455 -3.5449457 -3.5418890 -3.5416147 -2.9729766 -2.9729209 -2.1771467 -2.1771127 -2.1768207 -2.1767954 -2.1759686 -2.1759685 -2.1757969 -2.1757961 -2.1747155 -2.1746945 -0.4062491 -0.3870986 0.0379062 0.0418786 0.1245125 0.1476611 0.1720076 0.1875289 0.2280325 0.2344999 0.2706816 0.2739480 0.2994588 0.3088103 0.3833538 0.3882562 0.4262674 0.4403766 0.7461797 0.7502976 0.7826051 0.8200043 0.9372172 0.9482117 1.0068323 1.0270651 1.0636079 1.0657317 1.2279386 1.2346013 1.3669895 1.4013146 1.4034423 1.4885348 1.5400771 1.5637285 1.5938686 1.6046117 1.6491188 1.7141434 1.8049701 1.8143174 1.9350344 1.9470237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1054.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.960 307.563 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.669 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.20000 0.44000 0.06667 490 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517816 -3.5505589 -3.5461448 -3.5449458 -3.5418892 -3.5416152 -2.9729766 -2.9729210 -2.1771597 -2.1771116 -2.1768146 -2.1768023 -2.1759673 -2.1759620 -2.1757966 -2.1757928 -2.1747094 -2.1747023 -0.4061127 -0.3872147 0.0373372 0.0416235 0.1250729 0.1475528 0.1720035 0.1878298 0.2280118 0.2344339 0.2704738 0.2738141 0.2994460 0.3086464 0.3824728 0.3898955 0.4282155 0.4412830 0.7301537 0.7539035 0.7847773 0.8328567 0.9299528 0.9460154 0.9865379 1.0224327 1.0639171 1.1033476 1.2286147 1.2340102 1.3665220 1.3907537 1.3940195 1.4843930 1.5457657 1.5747767 1.5807997 1.6072945 1.6778558 1.7124820 1.8018009 1.8208808 1.9183728 1.9404533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 370.053 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.20000 0.44000 0.13333 491 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517814 -3.5505597 -3.5461445 -3.5449464 -3.5418878 -3.5416140 -2.9729765 -2.9729210 -2.1771611 -2.1771133 -2.1768149 -2.1768021 -2.1759627 -2.1759573 -2.1758004 -2.1757909 -2.1746944 -2.1746848 -0.4057162 -0.3875520 0.0358313 0.0408489 0.1266240 0.1472338 0.1720134 0.1886739 0.2279510 0.2342637 0.2699485 0.2733992 0.2994103 0.3082138 0.3816290 0.3927563 0.4339154 0.4440258 0.7123421 0.7366996 0.8032424 0.8551588 0.9070313 0.9450305 0.9718424 0.9916889 1.1098994 1.1351935 1.2307707 1.2344450 1.3574230 1.3639494 1.3822996 1.4796948 1.5501418 1.5622354 1.6019281 1.6265215 1.7079462 1.7294116 1.7964124 1.8324997 1.8876846 1.9225724 1.9956969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 967.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.380 215.019 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 0.20000 0.44000 0.20000 492 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517808 -3.5505596 -3.5461447 -3.5449465 -3.5418889 -3.5416151 -2.9729763 -2.9729212 -2.1771447 -2.1771147 -2.1768151 -2.1768056 -2.1759788 -2.1759637 -2.1758110 -2.1758051 -2.1747094 -2.1746969 -0.4051022 -0.3880793 0.0338098 0.0396219 0.1287986 0.1467191 0.1720832 0.1898843 0.2278737 0.2340267 0.2692765 0.2726362 0.2993595 0.3076667 0.3816735 0.3954490 0.4423694 0.4489097 0.6951722 0.7166094 0.8220496 0.8709112 0.8863330 0.9466986 0.9564463 0.9795715 1.1479688 1.1559009 1.2322601 1.2428642 1.3294365 1.3425590 1.3846490 1.4710131 1.5482757 1.5769566 1.6088520 1.6508435 1.7111681 1.7759260 1.7931116 1.8322145 1.8773155 1.8992969 1.9694943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1054.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 232.488 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.245 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 1.5 K= 0.20000 0.44000 0.26667 493 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517810 -3.5505591 -3.5461444 -3.5449466 -3.5418888 -3.5416149 -2.9729761 -2.9729213 -2.1771418 -2.1771253 -2.1768091 -2.1768002 -2.1759682 -2.1759406 -2.1758114 -2.1758043 -2.1747133 -2.1746967 -0.4043430 -0.3887381 0.0317033 0.0381467 0.1311658 0.1460527 0.1722475 0.1912356 0.2277944 0.2337906 0.2686439 0.2716174 0.2993056 0.3071702 0.3823495 0.3977511 0.4503173 0.4577520 0.6771036 0.7004105 0.8240519 0.8651770 0.8912422 0.9484482 0.9570698 0.9795432 1.1379030 1.1843172 1.2455136 1.2466050 1.3022593 1.3416439 1.3958362 1.4576253 1.5583075 1.5962777 1.6163152 1.6490600 1.7094302 1.7743728 1.8088376 1.8475933 1.8713365 1.9040210 1.9492454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.2 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1200.522 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 370.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 597.314 Mflops TIME HAMILT (CPU) = 0.7, HNS = 2.5, HORB = 0.0, DIAG = 1.0 K= 0.20000 0.44000 0.33333 494 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517815 -3.5505592 -3.5461452 -3.5449466 -3.5418885 -3.5416161 -2.9729760 -2.9729215 -2.1771489 -2.1771330 -2.1768176 -2.1768071 -2.1759811 -2.1759656 -2.1758353 -2.1758218 -2.1747307 -2.1747108 -0.4035488 -0.3894374 0.0298564 0.0366970 0.1333396 0.1453152 0.1724843 0.1924828 0.2277216 0.2335999 0.2681428 0.2705110 0.2992496 0.3068018 0.3832006 0.3996398 0.4562767 0.4697659 0.6582836 0.6897539 0.8115866 0.8498465 0.9143800 0.9472555 0.9676386 0.9943299 1.1132206 1.1773137 1.2402526 1.2630821 1.3030591 1.3585829 1.4146474 1.4453561 1.5729375 1.6128174 1.6225003 1.6390167 1.6909589 1.7396561 1.8202809 1.8511910 1.8832443 1.9344418 1.9576507 1.9846395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1118.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 338.861 Mflops Seclr4(Backtransform (CPU)) : 0.010 589.518 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.20000 0.44000 0.40000 495 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517803 -3.5505591 -3.5461449 -3.5449464 -3.5418887 -3.5416154 -2.9729758 -2.9729215 -2.1771412 -2.1771251 -2.1768112 -2.1767770 -2.1759689 -2.1759517 -2.1758419 -2.1758030 -2.1747246 -2.1747100 -0.4028658 -0.3900460 0.0285132 0.0355469 0.1350244 0.1446404 0.1727249 0.1934329 0.2276705 0.2334912 0.2678427 0.2695554 0.2992118 0.3065779 0.3839051 0.4010320 0.4608918 0.4811001 0.6419225 0.6835157 0.8003220 0.8344579 0.9414160 0.9478869 0.9729051 1.0208511 1.0852726 1.1490817 1.2377174 1.2537796 1.3435153 1.3754045 1.4188705 1.4551088 1.5759417 1.6152064 1.6240805 1.6485561 1.6757280 1.7019953 1.8013837 1.8322123 1.9271936 1.9464634 1.9854094 1.9974130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.320 702.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 152.895 Mflops Seclr4(Backtransform (CPU)) : 0.080 71.622 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.1, HORB = 0.0, DIAG = 2.4 K= 0.20000 0.44000 0.46667 496 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517803 -3.5505596 -3.5461448 -3.5449469 -3.5418890 -3.5416150 -2.9729758 -2.9729216 -2.1771421 -2.1771240 -2.1768116 -2.1767817 -2.1759645 -2.1759567 -2.1758290 -2.1758055 -2.1747036 -2.1747013 -0.4024622 -0.3904092 0.0278105 0.0349116 0.1359652 0.1442068 0.1728785 0.1939391 0.2276373 0.2334425 0.2677306 0.2689702 0.2991916 0.3064688 0.3842892 0.4017698 0.4635109 0.4882436 0.6320797 0.6806355 0.7944508 0.8254193 0.9465789 0.9581154 0.9879913 1.0273475 1.0825379 1.1140851 1.2396305 1.2451846 1.3783995 1.3879982 1.4065138 1.4725141 1.5659368 1.6232221 1.6265364 1.6432647 1.6744397 1.6843719 1.7826834 1.8156074 1.9425447 1.9702962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 727.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.390 209.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.863 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.20000 0.48000 0.00000 497 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514214 -3.5510126 -3.5457025 -3.5453010 -3.5417970 -3.5417051 -2.9729569 -2.9729383 -2.1771382 -2.1771311 -2.1768060 -2.1767971 -2.1759611 -2.1759594 -2.1757991 -2.1757735 -2.1746985 -2.1746975 -0.3985039 -0.3920372 0.0360265 0.0372152 0.1355926 0.1437269 0.1762874 0.1814298 0.2309520 0.2326527 0.2711752 0.2723443 0.3007202 0.3043465 0.3817314 0.3832237 0.4304536 0.4352655 0.7519603 0.7531420 0.7836771 0.7987987 0.9463556 0.9501172 1.0230112 1.0328868 1.0474496 1.0510137 1.2310115 1.2347407 1.3985771 1.4057650 1.4437978 1.5061007 1.5408989 1.5458772 1.5734332 1.5836460 1.6414229 1.6646531 1.8414076 1.8442639 1.9546508 1.9614257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 759.824 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 296.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.20000 0.48000 0.06667 498 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514220 -3.5510118 -3.5457024 -3.5453010 -3.5417978 -3.5417056 -2.9729569 -2.9729383 -2.1771375 -2.1771184 -2.1768063 -2.1768005 -2.1759650 -2.1759588 -2.1757957 -2.1757948 -2.1747075 -2.1746990 -0.3984426 -0.3920608 0.0355557 0.0368634 0.1358458 0.1437246 0.1764526 0.1817018 0.2309186 0.2326050 0.2709351 0.2721261 0.3006793 0.3042341 0.3818368 0.3842627 0.4320079 0.4364984 0.7371799 0.7454488 0.7952725 0.8121982 0.9429596 0.9482100 0.9924930 1.0047968 1.0766947 1.0907420 1.2306875 1.2340794 1.3878847 1.3926396 1.4446786 1.5094594 1.5355229 1.5477529 1.5749395 1.5868864 1.6627727 1.6706757 1.8376156 1.8477402 1.9391202 1.9518408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 720.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.600 180.000 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 2.0 K= 0.20000 0.48000 0.13333 499 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514208 -3.5510122 -3.5457020 -3.5453010 -3.5417962 -3.5417045 -2.9729569 -2.9729383 -2.1771373 -2.1771108 -2.1768064 -2.1767975 -2.1759590 -2.1759541 -2.1757988 -2.1757946 -2.1746889 -2.1746807 -0.3982640 -0.3921296 0.0342766 0.0358546 0.1365314 0.1437068 0.1769341 0.1824789 0.2308252 0.2324887 0.2703034 0.2715195 0.3005637 0.3039568 0.3826828 0.3864641 0.4366305 0.4401744 0.7176978 0.7259260 0.8171626 0.8347268 0.9268344 0.9424723 0.9704491 0.9758764 1.1223198 1.1316951 1.2309993 1.2329992 1.3604297 1.3640572 1.4470563 1.5160080 1.5330982 1.5534154 1.5654690 1.6006167 1.6934798 1.7068180 1.8283433 1.8467194 1.9158896 1.9327930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1236.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 463.635 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.48000 0.20000 500 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514218 -3.5510122 -3.5457032 -3.5453009 -3.5417973 -3.5417055 -2.9729568 -2.9729383 -2.1771335 -2.1771290 -2.1768205 -2.1768093 -2.1759773 -2.1759638 -2.1758059 -2.1758022 -2.1747095 -2.1746993 -0.3979907 -0.3922420 0.0324879 0.0343544 0.1374586 0.1436292 0.1776750 0.1836218 0.2306933 0.2323125 0.2694097 0.2705778 0.3004172 0.3036077 0.3842025 0.3889677 0.4439354 0.4462098 0.6988492 0.7061195 0.8354065 0.8519911 0.9082863 0.9312176 0.9597972 0.9681380 1.1580044 1.1610813 1.2352401 1.2384816 1.3291021 1.3352311 1.4513129 1.5192374 1.5336001 1.5594562 1.5720493 1.6010178 1.7274315 1.7513422 1.8125897 1.8302847 1.9120492 1.9209912 1.9992164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1123.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 265.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.20000 0.48000 0.26667 501 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514219 -3.5510122 -3.5457028 -3.5453012 -3.5417975 -3.5417058 -2.9729567 -2.9729384 -2.1771360 -2.1771311 -2.1768176 -2.1768111 -2.1759768 -2.1759719 -2.1758190 -2.1758169 -2.1747105 -2.1747090 -0.3976585 -0.3923889 0.0305431 0.0326365 0.1384176 0.1434829 0.1785746 0.1849373 0.2305528 0.2321325 0.2684668 0.2694782 0.3002780 0.3032914 0.3859366 0.3913088 0.4525199 0.4547716 0.6809212 0.6888200 0.8353054 0.8497828 0.9122165 0.9356807 0.9581055 0.9668493 1.1564218 1.1732291 1.2497432 1.2510076 1.3099298 1.3262008 1.4578761 1.5147029 1.5343910 1.5690070 1.5896751 1.5989850 1.7295086 1.7541714 1.8216335 1.8382820 1.9084432 1.9295891 1.9759864 1.9907880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1261.006 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 458.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 297.680 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.48000 0.33333 502 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514218 -3.5510123 -3.5457028 -3.5453012 -3.5417976 -3.5417062 -2.9729567 -2.9729384 -2.1771390 -2.1771337 -2.1768206 -2.1768097 -2.1759834 -2.1759761 -2.1758232 -2.1758178 -2.1747261 -2.1747235 -0.3973169 -0.3925528 0.0287738 0.0310087 0.1392496 0.1432818 0.1794771 0.1861931 0.2304298 0.2319745 0.2676258 0.2684111 0.3001641 0.3030605 0.3874867 0.3932293 0.4607829 0.4650515 0.6644085 0.6751150 0.8213472 0.8344267 0.9354290 0.9504287 0.9639931 0.9721712 1.1340921 1.1562239 1.2485009 1.2559172 1.3279281 1.3507946 1.4667823 1.5044886 1.5387498 1.5679549 1.6062472 1.6149271 1.6953180 1.7158403 1.8464330 1.8615710 1.9071453 1.9361709 1.9696280 1.9845761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1446.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 311.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.884 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.20000 0.48000 0.40000 503 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514217 -3.5510124 -3.5457035 -3.5453019 -3.5417977 -3.5417061 -2.9729566 -2.9729384 -2.1771484 -2.1771382 -2.1768277 -2.1768136 -2.1759925 -2.1759750 -2.1758464 -2.1758234 -2.1747302 -2.1747205 -0.3970288 -0.3927024 0.0274451 0.0297486 0.1398581 0.1430741 0.1802071 0.1871704 0.2303398 0.2318641 0.2670150 0.2675566 0.3000848 0.3029136 0.3886082 0.3945838 0.4677699 0.4744014 0.6511194 0.6653645 0.8084232 0.8199890 0.9531523 0.9544113 0.9792402 0.9986249 1.1030911 1.1252903 1.2440948 1.2494260 1.3674853 1.3855080 1.4746554 1.4972091 1.5411917 1.5606541 1.6235598 1.6324769 1.6615815 1.6766250 1.8330328 1.8478398 1.9375669 1.9390860 1.9946534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1335.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 488.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.755 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.48000 0.46667 504 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514207 -3.5510121 -3.5457035 -3.5453024 -3.5417975 -3.5417056 -2.9729566 -2.9729384 -2.1771446 -2.1771337 -2.1768136 -2.1768010 -2.1759733 -2.1759601 -2.1758127 -2.1758069 -2.1747116 -2.1747063 -0.3968605 -0.3927943 0.0267375 0.0290641 0.1401879 0.1429383 0.1806193 0.1877046 0.2302954 0.2318108 0.2667087 0.2670727 0.3000494 0.3028446 0.3891925 0.3952842 0.4718828 0.4801102 0.6434905 0.6601802 0.8013939 0.8118711 0.9536066 0.9580963 1.0066009 1.0241219 1.0780180 1.0922327 1.2426942 1.2445747 1.3991044 1.4092833 1.4716561 1.5027530 1.5344545 1.5626823 1.6211554 1.6262732 1.6553471 1.6655993 1.8130078 1.8299227 1.9426220 1.9598549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 238.017 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.24000 0.24000 0.00000 505 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5527576 -3.5484842 -3.5481617 -3.5439528 -3.5422391 -3.5412777 -2.9730605 -2.9728652 -2.1771878 -2.1771183 -2.1767591 -2.1767369 -2.1759401 -2.1759245 -2.1758260 -2.1757749 -2.1747385 -2.1746854 -0.4434594 -0.3816862 0.0537987 0.0844022 0.0993094 0.1266378 0.1585430 0.2033925 0.2112418 0.2601706 0.2737948 0.2795152 0.3154157 0.3161031 0.4084919 0.4281189 0.4463659 0.4476337 0.7054311 0.7678412 0.8413043 0.8856101 0.9015867 0.9381276 0.9779944 1.0107107 1.0250950 1.0695071 1.1777736 1.2550039 1.2823163 1.2977561 1.3815069 1.4226734 1.4716220 1.5811882 1.6024845 1.6178453 1.6702956 1.7407109 1.7675708 1.7983884 1.8968721 1.9202679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1136.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 334.884 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.24000 0.24000 0.06667 506 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527586 -3.5484842 -3.5481617 -3.5439525 -3.5422386 -3.5412771 -2.9730604 -2.9728653 -2.1771816 -2.1771197 -2.1767623 -2.1767433 -2.1759631 -2.1759199 -2.1758249 -2.1757767 -2.1747288 -2.1746966 -0.4431291 -0.3821788 0.0539262 0.0842493 0.0998736 0.1270984 0.1580135 0.2033152 0.2115083 0.2598399 0.2738850 0.2802652 0.3154135 0.3161131 0.4071346 0.4278211 0.4365018 0.4586219 0.7100859 0.7651095 0.8290976 0.8755796 0.9136593 0.9404262 0.9824104 1.0107359 1.0348122 1.0695155 1.1694012 1.2315131 1.2945236 1.3084160 1.3854718 1.4142080 1.4870337 1.5723933 1.5991316 1.6160855 1.6852655 1.7210508 1.7809621 1.8022679 1.8851949 1.9428661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1119.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 221.642 Mflops Seclr4(Backtransform (CPU)) : 0.010 552.434 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 0.24000 0.24000 0.13333 507 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527584 -3.5484841 -3.5481608 -3.5439525 -3.5422366 -3.5412771 -2.9730600 -2.9728656 -2.1771774 -2.1771086 -2.1767772 -2.1767447 -2.1759472 -2.1759147 -2.1758186 -2.1757792 -2.1747002 -2.1746852 -0.4421675 -0.3835980 0.0542782 0.0838371 0.1015311 0.1284211 0.1564481 0.2031538 0.2121237 0.2591427 0.2741251 0.2822340 0.3154053 0.3161201 0.4032392 0.4271880 0.4275395 0.4709070 0.7235924 0.7538498 0.8118874 0.8565954 0.9232653 0.9534321 0.9882060 1.0105796 1.0636930 1.0694580 1.1528388 1.1918655 1.3036951 1.3312171 1.3973127 1.3994909 1.5199133 1.5458688 1.5961626 1.6203583 1.7028849 1.7200295 1.7456645 1.8521801 1.8762621 1.9673126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1008.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.300 85.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 275.292 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 3.6 K= 0.24000 0.24000 0.20000 508 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527582 -3.5484840 -3.5481606 -3.5439524 -3.5422369 -3.5412782 -2.9730595 -2.9728661 -2.1771753 -2.1771079 -2.1767722 -2.1767453 -2.1759410 -2.1759231 -2.1758080 -2.1757765 -2.1747283 -2.1746762 -0.4406664 -0.3857698 0.0547586 0.0832583 0.1041836 0.1304224 0.1539230 0.2030341 0.2126808 0.2586369 0.2744772 0.2847802 0.3153926 0.3161296 0.3975219 0.4203701 0.4266087 0.4833277 0.7321387 0.7447949 0.8036542 0.8370196 0.9243529 0.9666865 0.9955736 1.0093472 1.0690578 1.1044356 1.1411678 1.1490591 1.3053630 1.3520165 1.3837073 1.4151786 1.5152902 1.5596171 1.5943481 1.6375630 1.6854631 1.7089366 1.7647983 1.8641529 1.9024860 1.9748677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 204.687 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.24000 0.24000 0.26667 509 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527583 -3.5484844 -3.5481612 -3.5439523 -3.5422373 -3.5412785 -2.9730589 -2.9728667 -2.1771724 -2.1771088 -2.1767796 -2.1767587 -2.1759363 -2.1759343 -2.1758195 -2.1757851 -2.1747308 -2.1746774 -0.4387931 -0.3884074 0.0552562 0.0826350 0.1076484 0.1328088 0.1505934 0.2030263 0.2128304 0.2586791 0.2749074 0.2873620 0.3153758 0.3161412 0.3911502 0.4151777 0.4262172 0.4951491 0.7069356 0.7722864 0.7979490 0.8238474 0.9228388 0.9693402 1.0045464 1.0048706 1.0675740 1.1093584 1.1351304 1.1581520 1.3039728 1.3584557 1.3673153 1.4321426 1.4981837 1.5906480 1.6020799 1.6577979 1.6667908 1.6902017 1.8133761 1.8433313 1.9238971 1.9800991 1.9952029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 976.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 255.859 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.24000 0.24000 0.33333 510 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527582 -3.5484839 -3.5481614 -3.5439516 -3.5422373 -3.5412794 -2.9730584 -2.9728672 -2.1771649 -2.1771094 -2.1767822 -2.1767500 -2.1759449 -2.1759146 -2.1758428 -2.1757697 -2.1747277 -2.1747019 -0.4368108 -0.3911148 0.0556793 0.0820802 0.1116100 0.1351879 0.1467482 0.2031586 0.2124831 0.2592637 0.2753433 0.2895453 0.3153600 0.3161645 0.3853026 0.4119394 0.4259824 0.5054436 0.6844581 0.7873128 0.8046781 0.8218822 0.9198388 0.9673210 0.9903172 1.0086589 1.0623761 1.0828404 1.1532292 1.2045233 1.3030067 1.3421062 1.3513994 1.4460798 1.4959569 1.5799819 1.6418890 1.6458960 1.6813512 1.7041997 1.8177133 1.8493348 1.9068861 1.9446458 1.9911326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1142.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 438.549 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.24000 0.24000 0.40000 511 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527597 -3.5484854 -3.5481621 -3.5439505 -3.5422375 -3.5412796 -2.9730579 -2.9728676 -2.1771928 -2.1771415 -2.1767687 -2.1767477 -2.1759426 -2.1759041 -2.1758472 -2.1757821 -2.1747305 -2.1746983 -0.4350918 -0.3933975 0.0559767 0.0816695 0.1154960 0.1371178 0.1429486 0.2033725 0.2118518 0.2600400 0.2757055 0.2910761 0.3153352 0.3161730 0.3808986 0.4103021 0.4258593 0.5131483 0.6679455 0.7767292 0.8249477 0.8404987 0.9161221 0.9620313 0.9647807 1.0080164 1.0540700 1.0747892 1.1813899 1.2445577 1.3041255 1.3152657 1.3375266 1.4517331 1.4964004 1.5637441 1.6438234 1.6819895 1.6909357 1.7444096 1.7994295 1.8335155 1.8683870 1.9318749 1.9799460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 237.676 Mflops Seclr4(Backtransform (CPU)) : 0.070 80.513 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.24000 0.24000 0.46667 512 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527600 -3.5484853 -3.5481630 -3.5439506 -3.5422375 -3.5412798 -2.9730577 -2.9728678 -2.1771974 -2.1771413 -2.1767732 -2.1767596 -2.1759364 -2.1759183 -2.1758494 -2.1757917 -2.1747188 -2.1746993 -0.4340696 -0.3947266 0.0561257 0.0814561 0.1181913 0.1382057 0.1402940 0.2035465 0.2113631 0.2605779 0.2759064 0.2918425 0.3153285 0.3161784 0.3785391 0.4097162 0.4258059 0.5172932 0.6592419 0.7706657 0.8276640 0.8764096 0.9133847 0.9273199 0.9632758 1.0067850 1.0503565 1.0729528 1.2148222 1.2469049 1.3067209 1.3093141 1.3281237 1.4391451 1.5093922 1.5473967 1.6449105 1.6933687 1.7358079 1.7767723 1.7914663 1.7990756 1.8276660 1.9007635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 472.131 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.28000 0.00000 513 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527860 -3.5490444 -3.5476169 -3.5439387 -3.5421768 -3.5413367 -2.9730436 -2.9728729 -2.1771722 -2.1770909 -2.1767545 -2.1767515 -2.1759710 -2.1759392 -2.1758244 -2.1757943 -2.1747208 -2.1746835 -0.4351925 -0.3798137 0.0542649 0.0848140 0.0874327 0.1333249 0.1612602 0.2075404 0.2083023 0.2517758 0.2680220 0.2781423 0.3116119 0.3163343 0.4083518 0.4135114 0.4364234 0.4401226 0.6984596 0.7558187 0.8223708 0.8905495 0.9060297 0.9418658 0.9890793 1.0260396 1.0500451 1.0951570 1.1755902 1.2600386 1.2911077 1.2926797 1.3961908 1.4331277 1.5004011 1.5846279 1.5851410 1.6398386 1.6803012 1.7345337 1.7401031 1.8282157 1.9150396 1.9199755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1257.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 500.227 Mflops Seclr4(Backtransform (CPU)) : 0.010 554.286 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.28000 0.06667 514 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527856 -3.5490444 -3.5476168 -3.5439385 -3.5421765 -3.5413351 -2.9730435 -2.9728730 -2.1771672 -2.1770904 -2.1767789 -2.1767477 -2.1759564 -2.1759361 -2.1758251 -2.1757783 -2.1747006 -2.1746879 -0.4348855 -0.3802461 0.0540924 0.0843419 0.0885269 0.1337470 0.1606186 0.2070179 0.2090244 0.2515531 0.2681332 0.2786513 0.3116118 0.3163376 0.4042572 0.4153153 0.4313350 0.4476414 0.7024710 0.7545452 0.8116030 0.8860893 0.9070110 0.9460753 0.9945178 1.0352952 1.0498052 1.0946492 1.1673788 1.2370630 1.3034125 1.3062775 1.3973114 1.4260882 1.5133216 1.5642057 1.5939874 1.6374031 1.6930432 1.7204033 1.7710223 1.8141963 1.8911009 1.9529741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1058.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.760 102.275 Mflops Seclr4(Backtransform (CPU)) : 0.020 275.292 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 3.0 K= 0.24000 0.28000 0.13333 515 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527861 -3.5490440 -3.5476166 -3.5439391 -3.5421744 -3.5413356 -2.9730432 -2.9728733 -2.1771626 -2.1770909 -2.1767875 -2.1767479 -2.1759591 -2.1759292 -2.1758075 -2.1757825 -2.1746892 -2.1746872 -0.4339927 -0.3814928 0.0536168 0.0836880 0.0909762 0.1349541 0.1587378 0.2064967 0.2100351 0.2510712 0.2684272 0.2799984 0.3116083 0.3163344 0.3971355 0.4158499 0.4278119 0.4584226 0.7134405 0.7477506 0.7952569 0.8609465 0.9286444 0.9482253 0.9984574 1.0484915 1.0650806 1.0936637 1.1526762 1.1985943 1.3158427 1.3342692 1.3987802 1.4118337 1.5351523 1.5443460 1.5962174 1.6444202 1.7111806 1.7188329 1.7798150 1.8191538 1.8806850 1.9803580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.990 289.457 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.071 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.24000 0.28000 0.20000 516 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527865 -3.5490446 -3.5476162 -3.5439393 -3.5421749 -3.5413369 -2.9730428 -2.9728737 -2.1771656 -2.1770991 -2.1767876 -2.1767523 -2.1759566 -2.1759402 -2.1758108 -2.1757871 -2.1747237 -2.1746827 -0.4325992 -0.3834064 0.0529610 0.0831966 0.0942596 0.1367684 0.1557646 0.2062308 0.2108034 0.2507053 0.2688874 0.2817145 0.3115977 0.3163205 0.3895163 0.4143181 0.4269652 0.4703017 0.7188779 0.7410230 0.7898828 0.8363367 0.9463754 0.9491606 0.9999898 1.0440407 1.0864463 1.1083084 1.1462505 1.1607581 1.3192890 1.3598715 1.3941904 1.4027158 1.5135973 1.5829092 1.5983344 1.6627051 1.7019130 1.7220145 1.7710930 1.8709036 1.8745090 1.9912631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 939.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 405.634 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 1.0 K= 0.24000 0.28000 0.26667 517 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527864 -3.5490455 -3.5476155 -3.5439394 -3.5421758 -3.5413368 -2.9730423 -2.9728742 -2.1771677 -2.1770948 -2.1767871 -2.1767540 -2.1759559 -2.1759453 -2.1758119 -2.1757894 -2.1747239 -2.1746827 -0.4308602 -0.3857390 0.0522598 0.0828537 0.0981346 0.1388955 0.1519767 0.2062234 0.2110522 0.2507715 0.2694653 0.2833729 0.3115884 0.3162950 0.3824129 0.4126667 0.4271585 0.4825230 0.6969149 0.7589939 0.7944421 0.8168526 0.9405162 0.9597798 1.0051155 1.0321823 1.0881275 1.1221369 1.1287556 1.1779346 1.3179739 1.3501840 1.3793301 1.4231122 1.5102322 1.5953968 1.6286684 1.6793743 1.6887009 1.7005905 1.8070019 1.8653474 1.9094981 1.9852927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1142.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 366.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.24000 0.28000 0.33333 518 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527864 -3.5490451 -3.5476154 -3.5439392 -3.5421759 -3.5413375 -2.9730418 -2.9728746 -2.1771639 -2.1770960 -2.1767873 -2.1767509 -2.1759567 -2.1759296 -2.1758374 -2.1757860 -2.1747232 -2.1747020 -0.4290197 -0.3881438 0.0516296 0.0826220 0.1022574 0.1409054 0.1478696 0.2064743 0.2106959 0.2512941 0.2700448 0.2846653 0.3115802 0.3162743 0.3765108 0.4118884 0.4274899 0.4942061 0.6724201 0.7741661 0.8035450 0.8120984 0.9307573 0.9611039 1.0033631 1.0164583 1.0929344 1.1085569 1.1346379 1.2253470 1.3105167 1.3229718 1.3649027 1.4499593 1.5172921 1.5894430 1.6538850 1.6701528 1.6940575 1.7230101 1.8240618 1.8718823 1.9021977 1.9621435 1.9682041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1148.248 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 404.013 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.24000 0.28000 0.40000 519 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527868 -3.5490447 -3.5476169 -3.5439388 -3.5421753 -3.5413385 -2.9730414 -2.9728750 -2.1771597 -2.1770964 -2.1767917 -2.1767624 -2.1759488 -2.1759367 -2.1758530 -2.1757881 -2.1747211 -2.1746993 -0.4274225 -0.3901802 0.0511599 0.0824771 0.1060292 0.1418386 0.1447244 0.2069736 0.2098824 0.2519891 0.2705161 0.2854776 0.3115753 0.3162598 0.3722887 0.4118890 0.4277459 0.5040142 0.6527125 0.7737739 0.8061396 0.8388053 0.9196307 0.9522185 0.9811683 1.0164358 1.0942703 1.1057782 1.1549985 1.2575028 1.2910551 1.3175360 1.3532149 1.4630179 1.5223136 1.5769217 1.6551840 1.6764989 1.7262406 1.7552314 1.8175189 1.8579487 1.8764522 1.9330299 1.9650033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1049.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 216.028 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.24000 0.28000 0.46667 520 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527874 -3.5490452 -3.5476180 -3.5439391 -3.5421756 -3.5413380 -2.9730412 -2.9728752 -2.1771756 -2.1771119 -2.1767970 -2.1767680 -2.1759537 -2.1759295 -2.1758560 -2.1757936 -2.1747214 -2.1746993 -0.4264723 -0.3913702 0.0509105 0.0824069 0.1084491 0.1405142 0.1444812 0.2076550 0.2089427 0.2524697 0.2707873 0.2858427 0.3115667 0.3162443 0.3701011 0.4121220 0.4278771 0.5099090 0.6415120 0.7702136 0.8097883 0.8709804 0.9077035 0.9296891 0.9736274 1.0166124 1.0934298 1.1066545 1.1847938 1.2295217 1.3145722 1.3186385 1.3463152 1.4543406 1.5337201 1.5634867 1.6567952 1.6887997 1.7547283 1.7858069 1.8213369 1.8238626 1.8387792 1.9072549 1.9954728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 417.391 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 0.9 K= 0.24000 0.32000 0.00000 521 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527424 -3.5495947 -3.5470838 -3.5439952 -3.5421073 -3.5414018 -2.9730256 -2.9728821 -2.1771533 -2.1770955 -2.1767925 -2.1767909 -2.1759655 -2.1759504 -2.1758000 -2.1757751 -2.1746918 -2.1746848 -0.4263709 -0.3786246 0.0499672 0.0700682 0.0961861 0.1406332 0.1639872 0.2046289 0.2124362 0.2435599 0.2642344 0.2761191 0.3076351 0.3166455 0.3999954 0.4075498 0.4240396 0.4360201 0.6971987 0.7446809 0.8030098 0.8678868 0.9273332 0.9535645 0.9969022 1.0300398 1.0891019 1.1132105 1.1761547 1.2503032 1.3004768 1.3066662 1.4090238 1.4518280 1.5132316 1.5807665 1.5847110 1.6726513 1.6798675 1.7147050 1.7511507 1.8452317 1.8915583 1.9231254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1153.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 411.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.24000 0.32000 0.06667 522 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527429 -3.5495949 -3.5470838 -3.5439953 -3.5421080 -3.5414005 -2.9730256 -2.9728822 -2.1771566 -2.1771045 -2.1767993 -2.1767939 -2.1759741 -2.1759555 -2.1758169 -2.1757939 -2.1747044 -2.1746850 -0.4260949 -0.3789866 0.0496766 0.0702371 0.0966074 0.1409672 0.1633034 0.2047396 0.2125515 0.2433995 0.2643432 0.2764085 0.3076330 0.3166173 0.3959215 0.4085807 0.4252583 0.4387920 0.6995874 0.7447573 0.7934307 0.8788511 0.9057065 0.9617543 1.0034325 1.0386464 1.0863369 1.1116316 1.1730754 1.2402221 1.3030526 1.3177870 1.4072812 1.4419010 1.5272815 1.5640192 1.5900597 1.6706775 1.6996620 1.7210443 1.7566896 1.8446251 1.8635191 1.9424312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1125.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.140 133.238 Mflops Seclr4(Backtransform (CPU)) : 0.410 13.519 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 2.8 K= 0.24000 0.32000 0.13333 523 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527424 -3.5495945 -3.5470837 -3.5439952 -3.5421063 -3.5414003 -2.9730253 -2.9728824 -2.1771544 -2.1770925 -2.1767918 -2.1767673 -2.1759613 -2.1759469 -2.1758090 -2.1757807 -2.1746961 -2.1746726 -0.4252919 -0.3800322 0.0488983 0.0706880 0.0978481 0.1419036 0.1613374 0.2050270 0.2128554 0.2430383 0.2646470 0.2771679 0.3076356 0.3165462 0.3887496 0.4087807 0.4274167 0.4465993 0.7051798 0.7415448 0.7806299 0.8711007 0.9039841 0.9647878 1.0044925 1.0619690 1.0850465 1.1099527 1.1689928 1.2124862 1.3258296 1.3294917 1.3975682 1.4249724 1.5349657 1.5633914 1.5981535 1.6834469 1.7169789 1.7283561 1.7878194 1.8142970 1.8547063 1.9557748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1194.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 421.415 Mflops Seclr4(Backtransform (CPU)) : 0.010 556.142 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 0.9 K= 0.24000 0.32000 0.20000 524 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527429 -3.5495950 -3.5470832 -3.5439946 -3.5421063 -3.5414014 -2.9730249 -2.9728828 -2.1771524 -2.1770903 -2.1767947 -2.1767592 -2.1759669 -2.1759477 -2.1758110 -2.1757872 -2.1747052 -2.1746804 -0.4240395 -0.3816413 0.0478335 0.0712928 0.0998154 0.1432190 0.1583587 0.2053767 0.2131926 0.2427365 0.2651349 0.2780602 0.3076306 0.3164349 0.3815815 0.4084061 0.4292613 0.4575827 0.7044063 0.7351113 0.7826297 0.8426394 0.9248600 0.9632317 1.0006158 1.0595349 1.0918708 1.1304036 1.1689350 1.1848447 1.3276577 1.3558044 1.3836826 1.4096993 1.5252750 1.5920213 1.6151978 1.7042580 1.7217896 1.7267107 1.7844038 1.8381477 1.8602352 1.9544015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1131.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 530.671 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.32000 0.26667 525 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527429 -3.5495950 -3.5470829 -3.5439944 -3.5421065 -3.5414019 -2.9730245 -2.9728832 -2.1771508 -2.1770906 -2.1767935 -2.1767577 -2.1759666 -2.1759488 -2.1758117 -2.1757807 -2.1747172 -2.1746817 -0.4224772 -0.3836118 0.0467135 0.0719213 0.1023625 0.1444472 0.1549326 0.2056940 0.2133779 0.2427419 0.2657520 0.2788072 0.3076244 0.3162906 0.3753113 0.4083954 0.4307185 0.4700948 0.6854396 0.7413967 0.7966551 0.8200453 0.9313156 0.9624102 1.0017480 1.0477455 1.0837854 1.1531272 1.1617072 1.1987663 1.3192776 1.3366627 1.3889404 1.4186896 1.5303730 1.6038116 1.6479124 1.6977934 1.7156169 1.7315600 1.7997671 1.8646483 1.8811399 1.9425741 1.9807451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 909.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.290 225.496 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.24000 0.32000 0.33333 526 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527432 -3.5495948 -3.5470835 -3.5439943 -3.5421072 -3.5414027 -2.9730240 -2.9728836 -2.1771447 -2.1770896 -2.1768007 -2.1767647 -2.1759634 -2.1759526 -2.1758380 -2.1757926 -2.1747188 -2.1746893 -0.4208246 -0.3856538 0.0457231 0.0724714 0.1052265 0.1445879 0.1522661 0.2059408 0.2133079 0.2431026 0.2663792 0.2792515 0.3076202 0.3161406 0.3703294 0.4089491 0.4318291 0.4829177 0.6616025 0.7516122 0.8011324 0.8216960 0.9194001 0.9641744 1.0050900 1.0289316 1.0862165 1.1497887 1.1613920 1.2467170 1.2862093 1.3270562 1.3757545 1.4527057 1.5432818 1.6061626 1.6574269 1.6838002 1.7164632 1.7612320 1.8242510 1.8713003 1.8808113 1.9242667 1.9774233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 986.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 217.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.24000 0.32000 0.40000 527 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527429 -3.5495949 -3.5470832 -3.5439941 -3.5421067 -3.5414031 -2.9730237 -2.9728838 -2.1771450 -2.1770845 -2.1767956 -2.1767595 -2.1759547 -2.1759450 -2.1758531 -2.1757885 -2.1747149 -2.1746946 -0.4193897 -0.3873919 0.0449970 0.0728755 0.1079289 0.1428684 0.1515623 0.2061118 0.2130730 0.2436269 0.2668960 0.2794215 0.3076148 0.3160358 0.3668870 0.4097672 0.4326113 0.4944079 0.6411161 0.7586980 0.7939780 0.8480152 0.9037112 0.9583551 0.9930560 1.0214454 1.1048469 1.1459896 1.1638745 1.2453187 1.2980786 1.3232672 1.3651870 1.4715535 1.5541121 1.5997253 1.6561876 1.6811254 1.7330228 1.7947057 1.8316923 1.8396150 1.8834496 1.9283038 1.9574555 1.9984475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1206.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.970 298.394 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.24000 0.32000 0.46667 528 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527435 -3.5495948 -3.5470831 -3.5439943 -3.5421068 -3.5414023 -2.9730235 -2.9728840 -2.1771576 -2.1770864 -2.1767951 -2.1767563 -2.1759600 -2.1759199 -2.1758533 -2.1757960 -2.1747189 -2.1746932 -0.4185359 -0.3884115 0.0446140 0.0730874 0.1096790 0.1411098 0.1517322 0.2061967 0.2128761 0.2440013 0.2671891 0.2794423 0.3076097 0.3159737 0.3651327 0.4103519 0.4330247 0.5017217 0.6288893 0.7607829 0.7930899 0.8742451 0.8913913 0.9413636 0.9847402 1.0213371 1.1281641 1.1417429 1.1672007 1.2144840 1.3213435 1.3347604 1.3590131 1.4667070 1.5680515 1.5867203 1.6742952 1.6786327 1.7327371 1.8093463 1.8306339 1.8425138 1.8711523 1.9063376 1.9698144 1.9984122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 991.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 230.865 Mflops Seclr4(Backtransform (CPU)) : 0.050 112.345 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.6 K= 0.24000 0.36000 0.00000 529 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526295 -3.5501250 -3.5465709 -3.5441175 -3.5420333 -3.5414730 -2.9730070 -2.9728930 -2.1771374 -2.1771000 -2.1768033 -2.1767974 -2.1759819 -2.1759644 -2.1758000 -2.1757807 -2.1746969 -2.1746826 -0.4173312 -0.3784718 0.0439397 0.0566994 0.1078531 0.1473100 0.1667491 0.2000120 0.2176071 0.2364129 0.2620880 0.2735630 0.3040572 0.3165648 0.3892672 0.4014757 0.4165173 0.4322395 0.7011479 0.7360799 0.7857425 0.8424460 0.9490118 0.9672545 1.0041684 1.0341598 1.1031603 1.1176323 1.1976844 1.2377464 1.3159752 1.3384147 1.4146515 1.4700360 1.5148431 1.5803964 1.5850331 1.6595343 1.7160280 1.7270188 1.7676067 1.7821244 1.9030316 1.9250875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1153.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 343.931 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.797 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.1 K= 0.24000 0.36000 0.06667 530 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526293 -3.5501254 -3.5465708 -3.5441178 -3.5420338 -3.5414713 -2.9730069 -2.9728930 -2.1771413 -2.1771041 -2.1768017 -2.1767984 -2.1759832 -2.1759678 -2.1758003 -2.1757944 -2.1747036 -2.1746843 -0.4170947 -0.3787545 0.0436313 0.0568655 0.1080975 0.1474794 0.1661347 0.2002546 0.2176554 0.2363100 0.2621695 0.2736683 0.3040562 0.3164840 0.3865616 0.4014318 0.4198564 0.4334863 0.7007628 0.7375977 0.7775437 0.8541937 0.9221820 0.9762861 1.0110224 1.0420855 1.0904291 1.1282005 1.1983659 1.2359466 1.3155322 1.3412331 1.4078862 1.4577000 1.5336490 1.5696268 1.5850238 1.6848895 1.7202747 1.7297241 1.7653944 1.7853754 1.8783323 1.9348418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.2 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 484.816 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.726 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.5, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.36000 0.13333 531 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526285 -3.5501259 -3.5465705 -3.5441178 -3.5420325 -3.5414713 -2.9730067 -2.9728932 -2.1771416 -2.1771000 -2.1768029 -2.1767978 -2.1759839 -2.1759634 -2.1758150 -2.1757961 -2.1746997 -2.1746738 -0.4164071 -0.3795732 0.0428044 0.0573064 0.1088245 0.1478694 0.1644614 0.2008937 0.2177896 0.2360569 0.2623958 0.2739225 0.3040549 0.3162668 0.3810655 0.4013951 0.4262611 0.4380566 0.6995750 0.7344573 0.7718938 0.8768755 0.8868344 0.9786054 1.0063758 1.0508285 1.1010126 1.1326507 1.2001977 1.2257137 1.3283311 1.3432771 1.3860730 1.4416223 1.5425525 1.5762017 1.6003669 1.7237290 1.7255769 1.7442263 1.7687425 1.7910518 1.8396791 1.9364275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 271.698 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.24000 0.36000 0.20000 532 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526282 -3.5501256 -3.5465700 -3.5441173 -3.5420322 -3.5414720 -2.9730064 -2.9728935 -2.1771399 -2.1770893 -2.1767963 -2.1767742 -2.1759693 -2.1759590 -2.1758104 -2.1757876 -2.1747050 -2.1746800 -0.4153356 -0.3808372 0.0416781 0.0579019 0.1099959 0.1480928 0.1622550 0.2017162 0.2179628 0.2358276 0.2627773 0.2741221 0.3040538 0.3159580 0.3754532 0.4016408 0.4311544 0.4473231 0.6935771 0.7241761 0.7831526 0.8545518 0.9000274 0.9753680 0.9952382 1.0452683 1.1169323 1.1486267 1.2037599 1.2118973 1.3377005 1.3459437 1.3697928 1.4251421 1.5413364 1.5996953 1.6318012 1.7246400 1.7405960 1.7582998 1.7892138 1.8078041 1.8160879 1.9267514 1.9978364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 839.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 288.010 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.3 K= 0.24000 0.36000 0.26667 533 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526286 -3.5501256 -3.5465702 -3.5441171 -3.5420326 -3.5414731 -2.9730061 -2.9728938 -2.1771377 -2.1770890 -2.1767996 -2.1767749 -2.1759705 -2.1759586 -2.1758202 -2.1757938 -2.1747202 -2.1746874 -0.4140009 -0.3823934 0.0404875 0.0585357 0.1115489 0.1474868 0.1603806 0.2024948 0.2180884 0.2357819 0.2632723 0.2741274 0.3040471 0.3156118 0.3706329 0.4023197 0.4344588 0.4596939 0.6761736 0.7231825 0.8002397 0.8321756 0.9095564 0.9696362 0.9938734 1.0413424 1.0948962 1.1844186 1.2024937 1.2209531 1.3058259 1.3404590 1.3985320 1.4142579 1.5522818 1.6155260 1.6646409 1.7051149 1.7371133 1.7770550 1.7968632 1.8186426 1.8553570 1.9079695 1.9563421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.300 720.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 210.219 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.24000 0.36000 0.33333 534 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526286 -3.5501251 -3.5465698 -3.5441170 -3.5420325 -3.5414729 -2.9730057 -2.9728941 -2.1771346 -2.1770813 -2.1767975 -2.1767670 -2.1759632 -2.1759529 -2.1758216 -2.1757971 -2.1747146 -2.1746771 -0.4125904 -0.3840156 0.0394321 0.0591126 0.1133455 0.1456544 0.1595427 0.2030865 0.2181181 0.2359887 0.2637942 0.2739303 0.3040415 0.3153100 0.3668996 0.4033023 0.4369580 0.4730542 0.6543000 0.7288727 0.8005533 0.8376752 0.8994337 0.9716918 0.9988602 1.0363235 1.0757616 1.1884550 1.1996485 1.2627621 1.2732320 1.3364005 1.3899185 1.4469249 1.5700297 1.6253104 1.6629162 1.6929261 1.7365734 1.8021034 1.8060505 1.8401555 1.8576872 1.8937753 1.9567348 1.9948138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 953.288 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 400.468 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.0 K= 0.24000 0.36000 0.40000 535 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526287 -3.5501253 -3.5465697 -3.5441171 -3.5420332 -3.5414736 -2.9730055 -2.9728943 -2.1771344 -2.1770821 -2.1768011 -2.1767677 -2.1759652 -2.1759511 -2.1758413 -2.1758035 -2.1747158 -2.1746965 -0.4113670 -0.3854044 0.0386525 0.0595528 0.1150817 0.1432621 0.1595138 0.2034512 0.2180655 0.2363307 0.2642189 0.2736352 0.3040312 0.3150973 0.3643542 0.4042609 0.4387268 0.4853074 0.6349250 0.7356794 0.7911606 0.8583777 0.8878917 0.9693384 0.9967916 1.0276392 1.0833810 1.1733831 1.1997751 1.2428821 1.3169753 1.3336045 1.3788522 1.4731220 1.5849041 1.6276455 1.6481255 1.6938678 1.7394654 1.8003640 1.8180788 1.8272625 1.8627350 1.9216519 1.9753739 1.9798138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1425.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 483.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.553 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.36000 0.46667 536 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526284 -3.5501247 -3.5465690 -3.5441165 -3.5420324 -3.5414729 -2.9730053 -2.9728944 -2.1771235 -2.1770728 -2.1767993 -2.1767482 -2.1759702 -2.1759326 -2.1758478 -2.1757890 -2.1746952 -2.1746864 -0.4106386 -0.3862227 0.0382413 0.0597920 0.1162261 0.1415869 0.1596780 0.2036173 0.2180125 0.2365921 0.2644643 0.2734271 0.3040322 0.3150081 0.3630672 0.4048497 0.4396633 0.4932067 0.6231118 0.7400373 0.7866366 0.8617909 0.8979670 0.9553484 0.9908931 1.0253926 1.1106696 1.1442678 1.1999288 1.2331191 1.3311408 1.3556357 1.3716781 1.4757026 1.5954755 1.6186024 1.6669108 1.6885685 1.7271222 1.7861803 1.8091015 1.8301949 1.8975520 1.9425734 1.9581735 1.9841035 1.9946264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1118.243 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 238.558 Mflops Seclr4(Backtransform (CPU)) : 0.010 571.096 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.24000 0.40000 0.00000 537 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524463 -3.5506283 -3.5460853 -3.5443055 -3.5419552 -3.5415489 -2.9729882 -2.9729055 -2.1771246 -2.1771160 -2.1768145 -2.1768004 -2.1759959 -2.1759754 -2.1758030 -2.1757986 -2.1747079 -2.1746997 -0.4084570 -0.3796690 0.0382232 0.0457476 0.1205576 0.1521942 0.1696130 0.1942731 0.2222647 0.2311900 0.2613413 0.2707339 0.3016900 0.3154310 0.3813754 0.3901324 0.4158935 0.4285727 0.7090888 0.7306086 0.7717759 0.8174325 0.9705368 0.9812003 1.0117391 1.0369730 1.0942900 1.1083727 1.2296812 1.2328568 1.3445980 1.3753001 1.4145861 1.4870674 1.5192441 1.5755835 1.5858018 1.6363882 1.6972102 1.7604551 1.7638672 1.7667437 1.8950712 1.9610314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1296.170 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 438.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.465 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.24000 0.40000 0.06667 538 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524461 -3.5506277 -3.5460852 -3.5443053 -3.5419555 -3.5415481 -2.9729882 -2.9729055 -2.1771242 -2.1771068 -2.1768094 -2.1767993 -2.1759851 -2.1759770 -2.1758020 -2.1757842 -2.1746969 -2.1746902 -0.4082700 -0.3798669 0.0379337 0.0458624 0.1205870 0.1520697 0.1692373 0.1946484 0.2222853 0.2311291 0.2613655 0.2707027 0.3016960 0.3152946 0.3794385 0.3908423 0.4186126 0.4297246 0.7045301 0.7329825 0.7665349 0.8295479 0.9410485 0.9886108 1.0162786 1.0418231 1.0821903 1.1322991 1.2261593 1.2346730 1.3440789 1.3715306 1.4030635 1.4761817 1.5420036 1.5719258 1.5803924 1.6641597 1.6987696 1.7524098 1.7675354 1.7747358 1.8863927 1.9496467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 443.077 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.0, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.40000 0.13333 539 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524457 -3.5506277 -3.5460844 -3.5443050 -3.5419540 -3.5415469 -2.9729880 -2.9729056 -2.1771237 -2.1771040 -2.1768048 -2.1767874 -2.1759759 -2.1759668 -2.1758012 -2.1757908 -2.1747017 -2.1746702 -0.4077267 -0.3804395 0.0371587 0.0461514 0.1207030 0.1515464 0.1683611 0.1956409 0.2223396 0.2309786 0.2614519 0.2705897 0.3017052 0.3149213 0.3756005 0.3919502 0.4253652 0.4333674 0.6967995 0.7252205 0.7718951 0.8528571 0.9033834 0.9903358 1.0009302 1.0368871 1.1133311 1.1495618 1.2221786 1.2364363 1.3472895 1.3633725 1.3750785 1.4638068 1.5518037 1.5874943 1.5982960 1.6949129 1.7196619 1.7443909 1.7706631 1.7901997 1.8628481 1.9288868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 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) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 909.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 252.947 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.24000 0.40000 0.20000 540 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524453 -3.5506279 -3.5460847 -3.5443051 -3.5419541 -3.5415478 -2.9729878 -2.9729058 -2.1771302 -2.1771029 -2.1768004 -2.1767876 -2.1759796 -2.1759572 -2.1758098 -2.1757987 -2.1747088 -2.1746731 -0.4068822 -0.3813287 0.0361070 0.0465109 0.1209685 0.1502971 0.1675471 0.1969439 0.2224126 0.2308110 0.2616067 0.2703008 0.3017078 0.3144178 0.3717392 0.3930236 0.4324818 0.4409067 0.6869112 0.7118005 0.7896207 0.8698213 0.8765053 0.9745233 0.9920338 1.0339454 1.1383733 1.1640085 1.2240874 1.2367703 1.3349101 1.3604484 1.3659189 1.4488750 1.5568654 1.6057696 1.6405896 1.6997201 1.7304563 1.7701853 1.7800763 1.8025107 1.8435923 1.9065576 1.9763792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1309.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 436.363 Mflops Seclr4(Backtransform (CPU)) : 0.010 578.397 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.24000 0.40000 0.26667 541 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524447 -3.5506282 -3.5460845 -3.5443055 -3.5419549 -3.5415484 -2.9729875 -2.9729060 -2.1771344 -2.1770914 -2.1768042 -2.1767956 -2.1759976 -2.1759576 -2.1758244 -2.1758092 -2.1747210 -2.1746910 -0.4058326 -0.3824297 0.0349951 0.0468648 0.1214477 0.1481918 0.1672117 0.1982522 0.2224789 0.2307288 0.2618429 0.2698257 0.3017036 0.3139139 0.3684806 0.3941532 0.4377962 0.4525057 0.6706979 0.7063465 0.8065891 0.8487284 0.8877684 0.9611114 0.9933001 1.0328201 1.1127588 1.2005767 1.2345769 1.2355113 1.3036802 1.3583865 1.3967401 1.4323553 1.5718945 1.6239944 1.6721788 1.6953992 1.7249053 1.7729875 1.8002701 1.8270675 1.8603172 1.8802803 1.9353596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 400.000 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.24000 0.40000 0.33333 542 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524449 -3.5506272 -3.5460833 -3.5443050 -3.5419544 -3.5415481 -2.9729873 -2.9729062 -2.1771158 -2.1770799 -2.1768059 -2.1767732 -2.1759702 -2.1759521 -2.1758220 -2.1757942 -2.1747101 -2.1746793 -0.4047256 -0.3835849 0.0340013 0.0471716 0.1221462 0.1455723 0.1673373 0.1993391 0.2225130 0.2307973 0.2621201 0.2692457 0.3017058 0.3135164 0.3659936 0.3952657 0.4420172 0.4654748 0.6516569 0.7076885 0.8041873 0.8533852 0.8818057 0.9692752 0.9949671 1.0327387 1.0831447 1.1904847 1.2341676 1.2623466 1.2996523 1.3581771 1.4164068 1.4356060 1.5924966 1.6371623 1.6688878 1.6867648 1.7291126 1.7711366 1.8092280 1.8346489 1.8596570 1.8981370 1.9349598 1.9933593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1112.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 395.636 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.24000 0.40000 0.40000 543 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524454 -3.5506270 -3.5460842 -3.5443057 -3.5419551 -3.5415490 -2.9729871 -2.9729064 -2.1771169 -2.1770867 -2.1768153 -2.1767781 -2.1759934 -2.1759569 -2.1758471 -2.1758040 -2.1747196 -2.1747060 -0.4037681 -0.3845815 0.0332613 0.0473977 0.1229292 0.1431132 0.1676383 0.2000823 0.2225008 0.2309543 0.2623528 0.2687025 0.3016945 0.3132505 0.3643039 0.3961672 0.4450877 0.4772906 0.6349302 0.7116075 0.7935182 0.8525314 0.8922659 0.9781460 0.9947124 1.0317637 1.0693127 1.1580004 1.2359288 1.2610106 1.3397107 1.3605402 1.4030733 1.4684040 1.6078289 1.6385993 1.6526421 1.6905617 1.7362827 1.7644158 1.7866533 1.8076000 1.8916768 1.9407969 1.9636566 1.9733607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 365.427 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.24000 0.40000 0.46667 544 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524447 -3.5506268 -3.5460840 -3.5443053 -3.5419543 -3.5415483 -2.9729870 -2.9729065 -2.1771076 -2.1770801 -2.1768134 -2.1767737 -2.1759909 -2.1759455 -2.1758557 -2.1757936 -2.1746998 -2.1746844 -0.4031987 -0.3851717 0.0328691 0.0475191 0.1234943 0.1415913 0.1678616 0.2004558 0.2224835 0.2310865 0.2624944 0.2683816 0.3016923 0.3131359 0.3634543 0.3966767 0.4467199 0.4847534 0.6248026 0.7148053 0.7874900 0.8436166 0.9155733 0.9708317 0.9919303 1.0287953 1.0868176 1.1214424 1.2375669 1.2576436 1.3618410 1.3776499 1.3930310 1.4810976 1.6067759 1.6420496 1.6597282 1.6844374 1.7435919 1.7542800 1.7654356 1.7884464 1.9374854 1.9616952 1.9783533 1.9792626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1302.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 278.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.669 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.3 K= 0.24000 0.44000 0.00000 545 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521966 -3.5510931 -3.5456333 -3.5445554 -3.5418738 -3.5416279 -2.9729697 -2.9729195 -2.1771208 -2.1771128 -2.1768065 -2.1768018 -2.1760028 -2.1759698 -2.1758014 -2.1757784 -2.1747054 -2.1747050 -0.4001596 -0.3824371 0.0340264 0.0378706 0.1330307 0.1539550 0.1727238 0.1876762 0.2255434 0.2283832 0.2617970 0.2679249 0.3015116 0.3126256 0.3762079 0.3805081 0.4172424 0.4251171 0.7188417 0.7281720 0.7629090 0.7944339 0.9896649 0.9938724 1.0207947 1.0384933 1.0798123 1.0907892 1.2358077 1.2469427 1.3914982 1.4027167 1.4162621 1.5086170 1.5278322 1.5730701 1.5831188 1.6125169 1.6271547 1.7180916 1.7989495 1.8100824 1.9282662 1.9857311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1085.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 217.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.931 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.24000 0.44000 0.06667 546 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521958 -3.5510932 -3.5456332 -3.5445549 -3.5418743 -3.5416270 -2.9729696 -2.9729195 -2.1771203 -2.1770931 -2.1768026 -2.1767975 -2.1759761 -2.1759704 -2.1757946 -2.1757844 -2.1746915 -2.1746897 -0.4000324 -0.3825474 0.0337855 0.0379071 0.1328011 0.1534781 0.1727257 0.1881923 0.2255359 0.2283440 0.2617544 0.2678123 0.3015157 0.3124732 0.3749822 0.3813601 0.4194695 0.4264976 0.7095142 0.7282836 0.7642968 0.8068555 0.9609973 0.9975029 1.0176076 1.0330443 1.0832800 1.1238535 1.2316281 1.2465862 1.3880169 1.3931459 1.4049555 1.5045440 1.5492663 1.5740278 1.5777103 1.6169015 1.6496930 1.7160240 1.7972476 1.8161523 1.9220618 1.9693807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1356.761 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 482.404 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.862 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.6, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.44000 0.13333 547 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521958 -3.5510928 -3.5456342 -3.5445550 -3.5418728 -3.5416263 -2.9729696 -2.9729196 -2.1771245 -2.1770928 -2.1768118 -2.1768006 -2.1759773 -2.1759729 -2.1758013 -2.1757957 -2.1746811 -2.1746781 -0.3996653 -0.3828672 0.0331404 0.0379753 0.1321979 0.1520520 0.1728774 0.1895283 0.2255132 0.2282456 0.2616428 0.2674859 0.3015134 0.3120653 0.3727496 0.3827259 0.4255528 0.4305450 0.6970383 0.7152625 0.7795280 0.8300269 0.9227619 0.9854908 1.0011849 1.0267722 1.1270639 1.1567158 1.2238269 1.2441280 1.3664246 1.3722403 1.3994679 1.5006453 1.5607404 1.5851561 1.6012700 1.6227501 1.6953024 1.7127664 1.7954017 1.8269179 1.9044922 1.9419645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1289.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 487.236 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.44000 0.20000 548 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521961 -3.5510929 -3.5456342 -3.5445549 -3.5418732 -3.5416271 -2.9729694 -2.9729197 -2.1771169 -2.1770936 -2.1768058 -2.1767999 -2.1759880 -2.1759657 -2.1758133 -2.1758062 -2.1747004 -2.1746778 -0.3990962 -0.3833663 0.0322619 0.0380154 0.1314263 0.1497993 0.1733553 0.1912603 0.2254899 0.2281149 0.2615108 0.2669430 0.3015117 0.3115429 0.3705977 0.3840043 0.4334804 0.4375854 0.6845131 0.7005557 0.8005288 0.8530151 0.8895422 0.9551045 1.0005860 1.0258502 1.1579690 1.1768818 1.2273250 1.2400764 1.3362722 1.3616739 1.4036348 1.4907891 1.5695160 1.6021851 1.6230541 1.6433849 1.7111974 1.7502567 1.7925430 1.8281641 1.8937932 1.9142902 1.9671625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.070 273.216 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 0.24000 0.44000 0.26667 549 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521955 -3.5510928 -3.5456330 -3.5445556 -3.5418739 -3.5416270 -2.9729692 -2.9729198 -2.1771130 -2.1770833 -2.1768095 -2.1767986 -2.1759814 -2.1759614 -2.1758159 -2.1758136 -2.1746998 -2.1746833 -0.3983920 -0.3839897 0.0313227 0.0380099 0.1307193 0.1470677 0.1740970 0.1930089 0.2254724 0.2280068 0.2614191 0.2662562 0.3015045 0.3110464 0.3688166 0.3851626 0.4406084 0.4481379 0.6696175 0.6919072 0.8163712 0.8601576 0.8753074 0.9398144 1.0010176 1.0254635 1.1332711 1.1971306 1.2396337 1.2484294 1.3184314 1.3684407 1.4135157 1.4774854 1.5847032 1.6206136 1.6341550 1.6534156 1.7220927 1.7823909 1.7953065 1.8279108 1.8819613 1.9090428 1.9345646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1159.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 235.039 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.5 K= 0.24000 0.44000 0.33333 550 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521951 -3.5510927 -3.5456334 -3.5445553 -3.5418737 -3.5416272 -2.9729691 -2.9729200 -2.1771056 -2.1770895 -2.1768148 -2.1767969 -2.1759862 -2.1759787 -2.1758270 -2.1757987 -2.1747075 -2.1746891 -0.3976539 -0.3846510 0.0304721 0.0379751 0.1302434 0.1443248 0.1748963 0.1944990 0.2254578 0.2279503 0.2613684 0.2655503 0.3014874 0.3106716 0.3674734 0.3861586 0.4467386 0.4598788 0.6540778 0.6889179 0.8117369 0.8514446 0.8852515 0.9510142 1.0012644 1.0256003 1.1005061 1.1703531 1.2527207 1.2668707 1.3283104 1.3855204 1.4315703 1.4652352 1.6008897 1.6331897 1.6410108 1.6561584 1.7109440 1.7712688 1.8069696 1.8481257 1.8620334 1.9258171 1.9407482 1.9790122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 667.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.750 167.885 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 2.1 K= 0.24000 0.44000 0.40000 551 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521948 -3.5510924 -3.5456331 -3.5445552 -3.5418740 -3.5416273 -2.9729690 -2.9729200 -2.1770968 -2.1770867 -2.1768156 -2.1767808 -2.1759981 -2.1759625 -2.1758301 -2.1757958 -2.1747155 -2.1746943 -0.3970183 -0.3852266 0.0298320 0.0379353 0.1300450 0.1420612 0.1755493 0.1955653 0.2254363 0.2279616 0.2613574 0.2649632 0.3014681 0.3104303 0.3665779 0.3868969 0.4513872 0.4702645 0.6410908 0.6890064 0.7997347 0.8368785 0.9104586 0.9714123 0.9994100 1.0271632 1.0731608 1.1336220 1.2562874 1.2698203 1.3660142 1.4004029 1.4394275 1.4712879 1.6065849 1.6280778 1.6470937 1.6677589 1.6971852 1.7501994 1.7974710 1.8173494 1.9066593 1.9479633 1.9552042 1.9821280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 824.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.090 272.226 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.24000 0.44000 0.46667 552 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521949 -3.5510924 -3.5456338 -3.5445554 -3.5418738 -3.5416279 -2.9729689 -2.9729201 -2.1770998 -2.1770879 -2.1768164 -2.1767835 -2.1759950 -2.1759722 -2.1758393 -2.1757999 -2.1747019 -2.1746889 -0.3966419 -0.3855705 0.0294894 0.0379097 0.1300232 0.1407531 0.1759118 0.1961152 0.2254188 0.2279865 0.2613606 0.2646306 0.3014550 0.3103157 0.3661220 0.3872925 0.4538941 0.4765746 0.6334903 0.6899186 0.7926202 0.8269725 0.9354944 0.9824003 0.9918005 1.0288566 1.0702679 1.0981378 1.2587553 1.2671751 1.4007528 1.4118655 1.4272041 1.4881614 1.5969395 1.6320045 1.6469707 1.6644812 1.7036641 1.7403842 1.7819752 1.7940698 1.9400179 1.9476112 1.9767923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 654.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.390 84.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 186.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 3.8 K= 0.24000 0.48000 0.00000 553 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518836 -3.5515139 -3.5452243 -3.5448626 -3.5417911 -3.5417080 -2.9729519 -2.9729350 -2.1771100 -2.1771049 -2.1768041 -2.1767831 -2.1759769 -2.1759729 -2.1757978 -2.1757784 -2.1747024 -2.1746842 -0.3928435 -0.3868567 0.0322057 0.0333707 0.1438760 0.1512952 0.1764260 0.1813578 0.2270528 0.2274841 0.2632234 0.2653538 0.3039928 0.3083200 0.3739075 0.3750742 0.4193566 0.4220099 0.7259992 0.7277268 0.7631797 0.7751493 1.0012369 1.0020207 1.0324850 1.0389753 1.0688532 1.0730388 1.2427055 1.2485721 1.4119365 1.4126594 1.4618268 1.5225041 1.5365348 1.5454530 1.5759699 1.5791823 1.6272272 1.6647445 1.8287891 1.8353301 1.9790288 1.9944123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 826.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 314.904 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.071 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.7, HORB = 0.0, DIAG = 1.2 K= 0.24000 0.48000 0.06667 554 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518834 -3.5515140 -3.5452246 -3.5448620 -3.5417913 -3.5417088 -2.9729518 -2.9729350 -2.1771106 -2.1770971 -2.1768008 -2.1767858 -2.1759780 -2.1759644 -2.1757846 -2.1757821 -2.1746899 -2.1746879 -0.3927875 -0.3868812 0.0320440 0.0333088 0.1433752 0.1506554 0.1767844 0.1819051 0.2270253 0.2274509 0.2631128 0.2652146 0.3039607 0.3082239 0.3734809 0.3754558 0.4212641 0.4236561 0.7152835 0.7218538 0.7721935 0.7872471 0.9808053 0.9964042 1.0174515 1.0227121 1.0943192 1.1093820 1.2390011 1.2462050 1.3973772 1.3987378 1.4617006 1.5284673 1.5401809 1.5581311 1.5775250 1.5818367 1.6415059 1.6665446 1.8279457 1.8378153 1.9706817 1.9809913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 771.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.880 153.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 2.2 K= 0.24000 0.48000 0.13333 555 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518838 -3.5515141 -3.5452237 -3.5448631 -3.5417903 -3.5417076 -2.9729518 -2.9729351 -2.1771077 -2.1771000 -2.1768099 -2.1767971 -2.1759782 -2.1759654 -2.1757986 -2.1757965 -2.1746818 -2.1746778 -0.3926264 -0.3869520 0.0316025 0.0331197 0.1420412 0.1489181 0.1777828 0.1833241 0.2269421 0.2273724 0.2628292 0.2648361 0.3038809 0.3079550 0.3727951 0.3760708 0.4266677 0.4283852 0.7003657 0.7066101 0.7925977 0.8097155 0.9436574 0.9651828 1.0104705 1.0188055 1.1411566 1.1527626 1.2291108 1.2385901 1.3682592 1.3724414 1.4632440 1.5334991 1.5481467 1.5772030 1.5789754 1.5976470 1.6761245 1.6806658 1.8255109 1.8404259 1.9476120 1.9577958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 847.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 176.987 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.9, HORB = 0.0, DIAG = 2.0 K= 0.24000 0.48000 0.20000 556 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518839 -3.5515142 -3.5452244 -3.5448635 -3.5417907 -3.5417078 -2.9729517 -2.9729351 -2.1771112 -2.1771031 -2.1768149 -2.1768060 -2.1759883 -2.1759710 -2.1758186 -2.1758129 -2.1746938 -2.1746795 -0.3923796 -0.3870662 0.0309808 0.0328167 0.1402529 0.1465071 0.1791831 0.1851631 0.2268421 0.2272522 0.2624275 0.2642704 0.3037681 0.3076161 0.3721760 0.3766858 0.4345007 0.4357608 0.6862474 0.6917736 0.8150762 0.8327289 0.9103701 0.9326173 1.0096911 1.0181082 1.1749707 1.1828993 1.2255391 1.2307429 1.3432981 1.3529887 1.4671208 1.5363390 1.5470614 1.5893533 1.5969512 1.6054871 1.7093414 1.7264695 1.8179709 1.8339295 1.9294056 1.9322113 1.9826190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 824.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 296.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.0, HORB = 0.0, DIAG = 1.3 K= 0.24000 0.48000 0.26667 557 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518837 -3.5515139 -3.5452242 -3.5448635 -3.5417915 -3.5417088 -2.9729517 -2.9729351 -2.1771119 -2.1770886 -2.1768118 -2.1768099 -2.1759890 -2.1759878 -2.1758231 -2.1758189 -2.1747015 -2.1746955 -0.3920789 -0.3872146 0.0302951 0.0324498 0.1384136 0.1439043 0.1806818 0.1870227 0.2267509 0.2271264 0.2620015 0.2636185 0.3036539 0.3073004 0.3717089 0.3772672 0.4430141 0.4453242 0.6730032 0.6805912 0.8294317 0.8452307 0.8933325 0.9162347 1.0096716 1.0178960 1.1556179 1.1783507 1.2458034 1.2503079 1.3349292 1.3526030 1.4733800 1.5333989 1.5450967 1.5962832 1.6112536 1.6207674 1.7392908 1.7623273 1.8100004 1.8259135 1.9077244 1.9302706 1.9548439 1.9786880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 775.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 282.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.24000 0.48000 0.33333 558 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518833 -3.5515137 -3.5452245 -3.5448632 -3.5417918 -3.5417094 -2.9729516 -2.9729351 -2.1770972 -2.1770922 -2.1768225 -2.1768088 -2.1760018 -2.1759933 -2.1758256 -2.1758238 -2.1747151 -2.1747120 -0.3917689 -0.3873785 0.0296564 0.0320883 0.1368387 0.1415226 0.1820161 0.1886200 0.2266761 0.2270236 0.2616293 0.2630027 0.3035621 0.3070570 0.3713921 0.3777714 0.4511195 0.4553515 0.6614397 0.6732676 0.8227490 0.8366010 0.9053992 0.9282412 1.0097048 1.0179194 1.1220329 1.1458896 1.2618997 1.2665825 1.3534647 1.3758432 1.4818614 1.5227620 1.5504709 1.5859281 1.6341164 1.6423964 1.7258800 1.7490490 1.8273863 1.8466964 1.8915119 1.9316980 1.9407775 1.9639581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 196.202 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.0, HORB = 0.0, DIAG = 1.7 K= 0.24000 0.48000 0.40000 559 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518824 -3.5515133 -3.5452244 -3.5448630 -3.5417908 -3.5417083 -2.9729516 -2.9729352 -2.1770945 -2.1770902 -2.1768120 -2.1768037 -2.1759858 -2.1759795 -2.1758143 -2.1757950 -2.1746961 -2.1746939 -0.3915062 -0.3875265 0.0291678 0.0318005 0.1357289 0.1397062 0.1830011 0.1897771 0.2266298 0.2269603 0.2613656 0.2625301 0.3034986 0.3069045 0.3712015 0.3781530 0.4575943 0.4638173 0.6527773 0.6690740 0.8093227 0.8218918 0.9316034 0.9529750 1.0090865 1.0185160 1.0887689 1.1097097 1.2657158 1.2700393 1.3900995 1.4083497 1.4892060 1.5153994 1.5551567 1.5763589 1.6488607 1.6548686 1.7027998 1.7242311 1.8265715 1.8364850 1.9115716 1.9259838 1.9605978 1.9803380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 996.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 265.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.24000 0.48000 0.46667 560 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518822 -3.5515127 -3.5452249 -3.5448628 -3.5417911 -3.5417088 -2.9729515 -2.9729352 -2.1770909 -2.1770846 -2.1768042 -2.1767798 -2.1759789 -2.1759692 -2.1758184 -2.1757949 -2.1747004 -2.1746822 -0.3913528 -0.3876175 0.0289030 0.0316425 0.1351702 0.1387123 0.1835205 0.1903797 0.2266023 0.2269351 0.2612269 0.2622690 0.3034599 0.3068257 0.3711097 0.3783547 0.4612038 0.4687364 0.6480639 0.6672667 0.8011535 0.8127023 0.9553871 0.9726288 1.0061714 1.0205675 1.0683915 1.0793317 1.2669802 1.2691155 1.4206618 1.4311732 1.4865489 1.5197439 1.5519013 1.5765248 1.6418840 1.6463296 1.7052578 1.7211745 1.8082645 1.8170133 1.9240536 1.9304303 1.9928661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 331.034 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.28000 0.28000 0.00000 561 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5528832 -3.5496084 -3.5470705 -3.5438581 -3.5421223 -3.5413869 -2.9730284 -2.9728791 -2.1771534 -2.1770624 -2.1767988 -2.1767694 -2.1759668 -2.1759620 -2.1758355 -2.1757812 -2.1747157 -2.1746871 -0.4271450 -0.3774575 0.0507868 0.0737183 0.0949755 0.1387546 0.1638542 0.2063961 0.2105595 0.2449643 0.2596662 0.2756157 0.3087624 0.3169189 0.4030290 0.4076177 0.4262477 0.4296884 0.6874915 0.7410615 0.8012342 0.8678271 0.9324076 0.9593568 1.0132323 1.0363086 1.0745141 1.1213916 1.1741609 1.2642389 1.2881530 1.3085340 1.4110430 1.4433083 1.5247196 1.5680054 1.5908761 1.6521816 1.6971350 1.7027236 1.7390266 1.8431330 1.9290158 1.9415805 1.9749292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1131.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 255.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.28000 0.28000 0.06667 562 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528839 -3.5496088 -3.5470704 -3.5438583 -3.5421222 -3.5413861 -2.9730283 -2.9728792 -2.1771580 -2.1770738 -2.1767967 -2.1767776 -2.1759656 -2.1759604 -2.1758141 -2.1757900 -2.1746986 -2.1746701 -0.4268610 -0.3778389 0.0506231 0.0743369 0.0947518 0.1392738 0.1630431 0.2063563 0.2108142 0.2448200 0.2598261 0.2759532 0.3087580 0.3169204 0.3972989 0.4121277 0.4209870 0.4366436 0.6918732 0.7396576 0.7918284 0.8788206 0.9072840 0.9747804 1.0208123 1.0405162 1.0732047 1.1217899 1.1661458 1.2392573 1.3018202 1.3255089 1.4090782 1.4394753 1.5329889 1.5495188 1.5961464 1.6553110 1.7058924 1.7129599 1.7491001 1.8335970 1.8993384 1.9753500 1.9760950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1069.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.900 316.811 Mflops Seclr4(Backtransform (CPU)) : 0.020 277.143 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.28000 0.28000 0.13333 563 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528842 -3.5496090 -3.5470703 -3.5438579 -3.5421204 -3.5413865 -2.9730280 -2.9728794 -2.1771509 -2.1770760 -2.1767920 -2.1767601 -2.1759721 -2.1759487 -2.1758121 -2.1757849 -2.1746949 -2.1746835 -0.4260345 -0.3789413 0.0501715 0.0761491 0.0941484 0.1407185 0.1606828 0.2062927 0.2114120 0.2445198 0.2602507 0.2768535 0.3087590 0.3169293 0.3890900 0.4161307 0.4169769 0.4465567 0.7046723 0.7319097 0.7779542 0.8709828 0.9043031 0.9799107 1.0255723 1.0679493 1.0682515 1.1228885 1.1532140 1.1992884 1.3327320 1.3430181 1.4000494 1.4298390 1.5247631 1.5569243 1.5991986 1.6669627 1.7104791 1.7397700 1.7862829 1.8006751 1.8825601 1.9764427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1069.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 380.173 Mflops Seclr4(Backtransform (CPU)) : 0.010 554.286 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.28000 0.28000 0.20000 564 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528840 -3.5496090 -3.5470701 -3.5438579 -3.5421205 -3.5413875 -2.9730276 -2.9728798 -2.1771488 -2.1770771 -2.1767922 -2.1767607 -2.1759671 -2.1759534 -2.1758139 -2.1757813 -2.1747135 -2.1746739 -0.4247445 -0.3806360 0.0495147 0.0790202 0.0933279 0.1427962 0.1569961 0.2062801 0.2119892 0.2443933 0.2608757 0.2779764 0.3087600 0.3169317 0.3807476 0.4130740 0.4206131 0.4578105 0.7127104 0.7249745 0.7739496 0.8413553 0.9272352 0.9760299 1.0261932 1.0560075 1.0967984 1.1243586 1.1578912 1.1631252 1.3498468 1.3571147 1.3892366 1.4172444 1.5158740 1.5937273 1.5996213 1.6885411 1.7066008 1.7547342 1.7774497 1.8374238 1.8747592 1.9773690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1069.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 235.644 Mflops Seclr4(Backtransform (CPU)) : 0.010 554.286 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.28000 0.28000 0.26667 565 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528853 -3.5496090 -3.5470700 -3.5438562 -3.5421205 -3.5413878 -2.9730272 -2.9728802 -2.1771512 -2.1770870 -2.1767807 -2.1767571 -2.1759614 -2.1759507 -2.1758149 -2.1757923 -2.1747167 -2.1746728 -0.4231348 -0.3827086 0.0487709 0.0826933 0.0924713 0.1451284 0.1523750 0.2063488 0.2122295 0.2446969 0.2616090 0.2790100 0.3087644 0.3169373 0.3730987 0.4117001 0.4231721 0.4700031 0.6872454 0.7515844 0.7775663 0.8171540 0.9389148 0.9745209 1.0303149 1.0313035 1.1037000 1.1252425 1.1398344 1.1962626 1.3289774 1.3496980 1.4038033 1.4182453 1.5237515 1.5978301 1.6388011 1.6983503 1.7098857 1.7184434 1.8217696 1.8624080 1.8843772 1.9758705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1074.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.390 84.532 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 3.6 K= 0.28000 0.28000 0.33333 566 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528851 -3.5496093 -3.5470698 -3.5438556 -3.5421212 -3.5413882 -2.9730267 -2.9728806 -2.1771541 -2.1770737 -2.1767770 -2.1767586 -2.1759683 -2.1759660 -2.1758202 -2.1757808 -2.1747115 -2.1746835 -0.4214308 -0.3848538 0.0480707 0.0867291 0.0917247 0.1473247 0.1474212 0.2065029 0.2120340 0.2454127 0.2623212 0.2797384 0.3087669 0.3169556 0.3667935 0.4116127 0.4248856 0.4824384 0.6618738 0.7830935 0.7831934 0.8002175 0.9315610 0.9823673 0.9950679 1.0383342 1.1095250 1.1226680 1.1325171 1.2469288 1.2868753 1.3470768 1.3913493 1.4505569 1.5378187 1.5913035 1.6757467 1.6878206 1.6903089 1.7541915 1.8428624 1.8666430 1.8978603 1.9667259 1.9945570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1264.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 440.865 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.28000 0.40000 567 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528851 -3.5496087 -3.5470698 -3.5438557 -3.5421207 -3.5413888 -2.9730264 -2.9728809 -2.1771474 -2.1770754 -2.1767776 -2.1767557 -2.1759584 -2.1759420 -2.1758496 -2.1757870 -2.1747123 -2.1746934 -0.4199510 -0.3866767 0.0475306 0.0904108 0.0911843 0.1430127 0.1490302 0.2067035 0.2115816 0.2462535 0.2628828 0.2801364 0.3087685 0.3169622 0.3623324 0.4121666 0.4259200 0.4936495 0.6408246 0.7816161 0.7967698 0.8181345 0.9192902 0.9542357 0.9889340 1.0453187 1.1193986 1.1268323 1.1325324 1.2425735 1.2978492 1.3446675 1.3816139 1.4697924 1.5440042 1.5809196 1.6682960 1.6833997 1.7373015 1.7928320 1.8187860 1.8740422 1.8887027 1.9441716 1.9640189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1063.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 228.792 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.344 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.28000 0.28000 0.46667 568 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528860 -3.5496083 -3.5470700 -3.5438552 -3.5421206 -3.5413885 -2.9730262 -2.9728811 -2.1771342 -2.1770745 -2.1767808 -2.1767510 -2.1759493 -2.1759284 -2.1758505 -2.1757962 -2.1747079 -2.1746758 -0.4190697 -0.3877455 0.0472366 0.0909017 0.0927148 0.1403100 0.1499600 0.2068587 0.2112098 0.2468081 0.2631986 0.2802854 0.3087782 0.3169706 0.3600255 0.4126677 0.4264127 0.5008313 0.6283730 0.7768429 0.8003198 0.8514593 0.9111045 0.9173233 0.9918266 1.0482472 1.1180711 1.1330625 1.1538035 1.2037345 1.3343851 1.3434520 1.3761797 1.4679284 1.5449542 1.5753461 1.6664657 1.6930998 1.7798661 1.7956446 1.8288281 1.8538813 1.8611399 1.9152853 1.9756046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1131.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 329.382 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.28000 0.32000 0.00000 569 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5529094 -3.5501543 -3.5465447 -3.5438460 -3.5420614 -3.5414443 -2.9730122 -2.9728867 -2.1771420 -2.1770769 -2.1767858 -2.1767841 -2.1759798 -2.1759644 -2.1757956 -2.1757840 -2.1746844 -2.1746815 -0.4185942 -0.3757153 0.0450572 0.0613969 0.1056057 0.1455953 0.1663759 0.2039042 0.2143323 0.2377344 0.2541191 0.2723414 0.3057574 0.3175420 0.3912216 0.4062783 0.4146431 0.4240662 0.6821868 0.7283681 0.7821629 0.8416253 0.9561636 0.9762421 1.0288628 1.0474240 1.1065551 1.1429383 1.1740101 1.2542500 1.2971514 1.3238077 1.4232529 1.4655815 1.5313541 1.5630735 1.5941952 1.6633611 1.6867880 1.7176084 1.7465141 1.8531247 1.9144202 1.9404100 1.9697982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1425.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 445.515 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.32000 0.06667 570 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529090 -3.5501539 -3.5465447 -3.5438458 -3.5420618 -3.5414427 -2.9730121 -2.9728868 -2.1771382 -2.1770736 -2.1767906 -2.1767786 -2.1759758 -2.1759674 -2.1758117 -2.1757829 -2.1746952 -2.1746743 -0.4183396 -0.3760374 0.0449375 0.0619584 0.1051864 0.1461268 0.1654554 0.2040201 0.2144672 0.2376340 0.2543072 0.2725249 0.3057586 0.3175370 0.3875343 0.4073660 0.4146850 0.4276495 0.6859491 0.7271312 0.7738590 0.8532091 0.9233580 1.0001005 1.0372503 1.0463528 1.1043539 1.1404820 1.1715153 1.2403996 1.3023243 1.3399098 1.4162805 1.4614174 1.5334747 1.5549756 1.5983830 1.6815182 1.6932957 1.7242084 1.7478512 1.8528438 1.8874449 1.9454681 1.9854451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 216.541 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.28000 0.32000 0.13333 571 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529103 -3.5501542 -3.5465446 -3.5438456 -3.5420604 -3.5414433 -2.9730119 -2.9728870 -2.1771360 -2.1770827 -2.1767972 -2.1767818 -2.1759855 -2.1759719 -2.1758183 -2.1757885 -2.1746939 -2.1746826 -0.4175994 -0.3769686 0.0445952 0.0635810 0.1040932 0.1475443 0.1628166 0.2043095 0.2148085 0.2374458 0.2548078 0.2729991 0.3057582 0.3175146 0.3802183 0.4069881 0.4174783 0.4357084 0.6964042 0.7202053 0.7633758 0.8762680 0.8853595 1.0034061 1.0388317 1.0718684 1.0971798 1.1374345 1.1697181 1.2100902 1.3301231 1.3582923 1.3934640 1.4513253 1.5294554 1.5678216 1.6027688 1.7051065 1.7145154 1.7435822 1.7617696 1.8318297 1.8656008 1.9470291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 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) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1074.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 227.430 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.071 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.8, HORB = 0.0, DIAG = 1.5 K= 0.28000 0.32000 0.20000 572 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529102 -3.5501538 -3.5465444 -3.5438462 -3.5420603 -3.5414440 -2.9730115 -2.9728873 -2.1771349 -2.1770723 -2.1768016 -2.1767653 -2.1759801 -2.1759610 -2.1758129 -2.1757901 -2.1746971 -2.1746789 -0.4164444 -0.3784032 0.0441028 0.0660903 0.1027054 0.1493699 0.1588751 0.2046564 0.2151943 0.2374177 0.2555482 0.2735374 0.3057595 0.3174746 0.3724275 0.4061920 0.4211286 0.4462516 0.6981626 0.7177517 0.7636704 0.8507451 0.9022691 0.9924712 1.0350278 1.0772144 1.0958334 1.1503693 1.1766983 1.1849707 1.3475452 1.3676259 1.3766481 1.4385734 1.5327830 1.5964172 1.6103628 1.7183638 1.7299139 1.7637443 1.7940561 1.8052662 1.8669655 1.9457493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1074.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 286.562 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.2 K= 0.28000 0.32000 0.26667 573 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529102 -3.5501538 -3.5465447 -3.5438459 -3.5420599 -3.5414447 -2.9730112 -2.9728876 -2.1771352 -2.1770730 -2.1768007 -2.1767659 -2.1759711 -2.1759689 -2.1758198 -2.1757831 -2.1747081 -2.1746739 -0.4150037 -0.3801645 0.0435465 0.0691716 0.1014398 0.1503409 0.1549853 0.2049531 0.2154257 0.2377473 0.2564017 0.2739520 0.3057566 0.3174405 0.3653426 0.4061464 0.4241543 0.4584743 0.6762484 0.7374695 0.7731752 0.8233622 0.9201755 0.9819787 1.0253285 1.0579378 1.0960878 1.1615502 1.1708998 1.2137106 1.3076944 1.3675314 1.4136300 1.4267300 1.5461080 1.6031757 1.6470099 1.7122820 1.7288140 1.7607008 1.8167570 1.8536881 1.8671016 1.9414633 1.9969431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1033.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 432.004 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.3, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.32000 0.33333 574 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529107 -3.5501537 -3.5465445 -3.5438460 -3.5420611 -3.5414450 -2.9730108 -2.9728879 -2.1771391 -2.1770690 -2.1768004 -2.1767680 -2.1759736 -2.1759674 -2.1758209 -2.1757947 -2.1747127 -2.1746857 -0.4134790 -0.3819955 0.0430209 0.0723439 0.1006155 0.1470995 0.1548635 0.2051534 0.2154134 0.2384284 0.2572231 0.2741381 0.3057551 0.3173936 0.3596034 0.4067332 0.4263601 0.4714764 0.6528654 0.7573935 0.7902526 0.8041522 0.9188523 0.9860720 0.9943072 1.0556104 1.0962004 1.1633203 1.1659779 1.2573859 1.2714771 1.3647883 1.4126778 1.4531253 1.5634811 1.6009331 1.6797314 1.6981831 1.7086481 1.7958968 1.8427310 1.8624609 1.8828108 1.9364881 1.9784549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 303.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.28000 0.32000 0.40000 575 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529108 -3.5501536 -3.5465432 -3.5438457 -3.5420607 -3.5414450 -2.9730105 -2.9728882 -2.1771345 -2.1770699 -2.1768024 -2.1767510 -2.1759610 -2.1759473 -2.1758540 -2.1757884 -2.1747111 -2.1746914 -0.4121546 -0.3835583 0.0426132 0.0749812 0.1003517 0.1428000 0.1560317 0.2052608 0.2152534 0.2391980 0.2578711 0.2741498 0.3057536 0.3173756 0.3556008 0.4075150 0.4277874 0.4835233 0.6328777 0.7711880 0.7886781 0.8202606 0.9055126 0.9557734 0.9973094 1.0616301 1.1038856 1.1614761 1.1651130 1.2210547 1.3181672 1.3616631 1.4041144 1.4766813 1.5727899 1.5945533 1.6744114 1.6911315 1.7425197 1.8192903 1.8371570 1.8674878 1.8852458 1.9372794 1.9681486 1.9972559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1245.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 421.311 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.465 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.32000 0.46667 576 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529106 -3.5501532 -3.5465425 -3.5438457 -3.5420602 -3.5414441 -2.9730103 -2.9728883 -2.1771296 -2.1770640 -2.1767969 -2.1767466 -2.1759635 -2.1759148 -2.1758459 -2.1757949 -2.1746987 -2.1746836 -0.4113654 -0.3844776 0.0423923 0.0764750 0.1004224 0.1401184 0.1567509 0.2053064 0.2151123 0.2397056 0.2582289 0.2741039 0.3057550 0.3173614 0.3535511 0.4080441 0.4284962 0.4913612 0.6207807 0.7755940 0.7858633 0.8491073 0.8916841 0.9251272 1.0036954 1.0654599 1.1222892 1.1558120 1.1615986 1.1943842 1.3560786 1.3597596 1.3992343 1.4786218 1.5704090 1.5932381 1.6828736 1.6900316 1.7617015 1.8078322 1.8530997 1.8658733 1.8863875 1.9316613 1.9467085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 996.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 213.388 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.6 K= 0.28000 0.36000 0.00000 577 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528630 -3.5506707 -3.5460475 -3.5439051 -3.5419966 -3.5415064 -2.9729955 -2.9728958 -2.1771282 -2.1770825 -2.1768044 -2.1768035 -2.1759991 -2.1759766 -2.1758034 -2.1757838 -2.1746915 -2.1746828 -0.4098837 -0.3749538 0.0387800 0.0496426 0.1178229 0.1524542 0.1687957 0.2004522 0.2183805 0.2307587 0.2514108 0.2685527 0.3031657 0.3179272 0.3808659 0.3964391 0.4104029 0.4203512 0.6824033 0.7186217 0.7658296 0.8155392 0.9792838 0.9922835 1.0394339 1.0564403 1.1183914 1.1521099 1.1946756 1.2379653 1.3251585 1.3436455 1.4253200 1.4896915 1.5245600 1.5741889 1.5962012 1.6338937 1.7292986 1.7326643 1.7602513 1.8001256 1.9119959 1.9432667 1.9936377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1096.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 314.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.28000 0.36000 0.06667 578 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528622 -3.5506712 -3.5460474 -3.5439049 -3.5419974 -3.5415047 -2.9729954 -2.9728958 -2.1771257 -2.1770778 -2.1768043 -2.1768036 -2.1759919 -2.1759830 -2.1758029 -2.1757988 -2.1747005 -2.1746828 -0.4096667 -0.3752082 0.0386996 0.0501146 0.1172142 0.1528654 0.1678902 0.2007019 0.2184651 0.2307055 0.2515863 0.2686045 0.3031663 0.3178871 0.3781799 0.3963201 0.4129733 0.4222544 0.6845351 0.7177221 0.7589264 0.8272966 0.9410388 1.0218622 1.0471182 1.0503382 1.1150552 1.1524587 1.1964204 1.2348151 1.3198482 1.3579891 1.4125361 1.4842177 1.5324351 1.5677018 1.6004627 1.6579100 1.7319051 1.7387920 1.7589144 1.8024243 1.8931215 1.9455956 1.9968394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 316.484 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.28000 0.36000 0.13333 579 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528619 -3.5506711 -3.5460473 -3.5439044 -3.5419956 -3.5415047 -2.9729952 -2.9728960 -2.1771227 -2.1770777 -2.1768028 -2.1767868 -2.1759819 -2.1759759 -2.1758060 -2.1757903 -2.1746925 -2.1746786 -0.4090361 -0.3759430 0.0384820 0.0514637 0.1156385 0.1537254 0.1655047 0.2013389 0.2186962 0.2306187 0.2520627 0.2687326 0.3031679 0.3177684 0.3722653 0.3961667 0.4180925 0.4281278 0.6895754 0.7116544 0.7539079 0.8509838 0.8998384 1.0173928 1.0404408 1.0759166 1.1181015 1.1472524 1.2002171 1.2250200 1.3327264 1.3726774 1.3807133 1.4731024 1.5442535 1.5762311 1.6093643 1.7038100 1.7406236 1.7547977 1.7582158 1.8081845 1.8549223 1.9432018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 242.017 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.28000 0.36000 0.20000 580 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528624 -3.5506706 -3.5460469 -3.5439042 -3.5419956 -3.5415051 -2.9729950 -2.9728962 -2.1771202 -2.1770766 -2.1768082 -2.1767801 -2.1759894 -2.1759779 -2.1758237 -2.1757902 -2.1746881 -2.1746734 -0.4080532 -0.3770797 0.0381823 0.0535127 0.1136395 0.1537563 0.1629101 0.2021331 0.2189846 0.2306339 0.2527762 0.2687977 0.3031645 0.3176011 0.3657312 0.3963121 0.4229100 0.4376739 0.6858790 0.7087734 0.7614775 0.8635945 0.8768618 0.9942913 1.0358163 1.0844679 1.1109216 1.1683424 1.2049198 1.2163298 1.3342169 1.3693520 1.3805202 1.4592969 1.5560554 1.6008873 1.6249403 1.7303942 1.7558207 1.7757842 1.7785381 1.8134803 1.8199201 1.9337561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1276.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 357.336 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.28000 0.36000 0.26667 581 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528624 -3.5506705 -3.5460471 -3.5439038 -3.5419958 -3.5415065 -2.9729947 -2.9728965 -2.1771196 -2.1770740 -2.1768095 -2.1767793 -2.1759941 -2.1759790 -2.1758297 -2.1757861 -2.1747065 -2.1746769 -0.4068286 -0.3784809 0.0378608 0.0559815 0.1117737 0.1511052 0.1621650 0.2028613 0.2192046 0.2309045 0.2535915 0.2687255 0.3031573 0.3174238 0.3598111 0.3968316 0.4268755 0.4496311 0.6675824 0.7194140 0.7775976 0.8343492 0.8974108 0.9742244 1.0258683 1.0793693 1.0919012 1.1946137 1.2115855 1.2275261 1.2953663 1.3802232 1.4093769 1.4455681 1.5728832 1.6143974 1.6570131 1.7257151 1.7413872 1.7957771 1.8172082 1.8229192 1.8341627 1.9182043 1.9699183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 767.578 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 265.336 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.28000 0.36000 0.33333 582 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528618 -3.5506703 -3.5460458 -3.5439041 -3.5419963 -3.5415062 -2.9729944 -2.9728967 -2.1771214 -2.1770656 -2.1767998 -2.1767573 -2.1759758 -2.1759638 -2.1758236 -2.1757956 -2.1747055 -2.1746807 -0.4055334 -0.3799447 0.0375691 0.0584856 0.1104312 0.1466440 0.1628831 0.2034075 0.2192757 0.2314436 0.2543838 0.2685149 0.3031458 0.3172638 0.3550803 0.3975656 0.4299197 0.4625789 0.6475760 0.7330020 0.7942074 0.8180353 0.8992867 0.9733365 1.0017065 1.0716043 1.0867829 1.1904970 1.2091806 1.2476224 1.2924667 1.3781139 1.4307895 1.4517380 1.5930763 1.6188631 1.6788452 1.7081578 1.7295431 1.8122435 1.8293672 1.8566089 1.8645576 1.9015317 1.9455613 1.9984206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 792.027 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.330 214.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.28000 0.36000 0.40000 583 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528626 -3.5506700 -3.5460455 -3.5439039 -3.5419958 -3.5415061 -2.9729941 -2.9728969 -2.1771238 -2.1770605 -2.1768023 -2.1767564 -2.1759673 -2.1759543 -2.1758184 -2.1757925 -2.1747049 -2.1746791 -0.4044088 -0.3812006 0.0373474 0.0605533 0.1097472 0.1424273 0.1637499 0.2037384 0.2192342 0.2320485 0.2550012 0.2682569 0.3031392 0.3171665 0.3518099 0.3982532 0.4319632 0.4744653 0.6303830 0.7457841 0.7897429 0.8343163 0.8857765 0.9652634 0.9918833 1.0729894 1.0869805 1.1687804 1.2086857 1.2349606 1.3394355 1.3756179 1.4222480 1.4796468 1.6070063 1.6173018 1.6678286 1.7067909 1.7446536 1.8060073 1.8375704 1.8541546 1.8874061 1.9136635 1.9621632 1.9820989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.330 648.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.480 192.655 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.1, HORB = 0.0, DIAG = 1.9 K= 0.28000 0.36000 0.46667 584 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528628 -3.5506696 -3.5460456 -3.5439036 -3.5419955 -3.5415062 -2.9729940 -2.9728970 -2.1771159 -2.1770598 -2.1768062 -2.1767547 -2.1759766 -2.1759378 -2.1758495 -2.1757912 -2.1746985 -2.1746839 -0.4037391 -0.3819422 0.0372278 0.0617313 0.1095522 0.1398727 0.1642653 0.2038884 0.2191778 0.2324487 0.2553387 0.2680779 0.3031355 0.3171146 0.3501394 0.3986646 0.4329887 0.4820380 0.6199899 0.7539859 0.7835533 0.8585869 0.8728975 0.9380213 1.0032032 1.0758497 1.0948434 1.1426566 1.2087727 1.2305963 1.3732052 1.3787705 1.4161786 1.4867931 1.6043206 1.6159996 1.6835420 1.7013595 1.7427990 1.7994605 1.8360112 1.8452282 1.9120987 1.9400803 1.9632402 1.9757485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 744.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.030 279.612 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.4 K= 0.28000 0.40000 0.00000 585 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527425 -3.5511501 -3.5455846 -3.5440314 -3.5419277 -3.5415723 -2.9729787 -2.9729064 -2.1771068 -2.1770843 -2.1768081 -2.1767823 -2.1760015 -2.1759735 -2.1757847 -2.1757805 -2.1746946 -2.1746745 -0.4014041 -0.3755055 0.0331349 0.0397238 0.1306073 0.1580483 0.1711718 0.1954895 0.2218835 0.2255815 0.2508856 0.2646074 0.3018539 0.3175374 0.3727471 0.3828560 0.4106001 0.4175468 0.6871102 0.7119972 0.7529865 0.7911684 1.0022251 1.0081280 1.0483088 1.0617062 1.1085239 1.1448389 1.2279551 1.2316240 1.3591135 1.3738536 1.4190137 1.5124087 1.5250271 1.5824687 1.5961440 1.6109846 1.7054389 1.7613859 1.7699388 1.7800875 1.8899226 1.9881131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 756.056 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 289.447 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.797 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.28000 0.40000 0.06667 586 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527425 -3.5511505 -3.5455852 -3.5440316 -3.5419285 -3.5415719 -2.9729787 -2.9729064 -2.1771089 -2.1770857 -2.1768105 -2.1767942 -2.1760002 -2.1759832 -2.1758027 -2.1757867 -2.1746905 -2.1746879 -0.4012340 -0.3756855 0.0330963 0.0401036 0.1297620 0.1580640 0.1705535 0.1959479 0.2219210 0.2255661 0.2510071 0.2645690 0.3018604 0.3174370 0.3707247 0.3831999 0.4129756 0.4191411 0.6864927 0.7111435 0.7486903 0.8030520 0.9597683 1.0405679 1.0455749 1.0580000 1.1084996 1.1581415 1.2186054 1.2367108 1.3510046 1.3840880 1.4034905 1.5057557 1.5399048 1.5762005 1.6007815 1.6361690 1.7062685 1.7573748 1.7733748 1.7861605 1.8836888 1.9734172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1461.708 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.090 104.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 314.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.1 K= 0.28000 0.40000 0.13333 587 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527421 -3.5511506 -3.5455856 -3.5440316 -3.5419273 -3.5415710 -2.9729785 -2.9729065 -2.1771105 -2.1770873 -2.1768154 -2.1767958 -2.1760005 -2.1759869 -2.1758097 -2.1758016 -2.1746967 -2.1746685 -0.4007394 -0.3762060 0.0330092 0.0411813 0.1275809 0.1573890 0.1694396 0.1971080 0.2220415 0.2255393 0.2513630 0.2644567 0.3018755 0.3171789 0.3662074 0.3838175 0.4185964 0.4240518 0.6850543 0.7038951 0.7518463 0.8264339 0.9171295 1.0140220 1.0447025 1.0781618 1.1302942 1.1635751 1.2155769 1.2393964 1.3496805 1.3698780 1.3940887 1.4956260 1.5611485 1.5854433 1.6137824 1.6812074 1.7105884 1.7526961 1.7783351 1.8007875 1.8662463 1.9465387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 934.443 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 283.725 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.28000 0.40000 0.20000 588 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527411 -3.5511505 -3.5455849 -3.5440307 -3.5419271 -3.5415708 -2.9729783 -2.9729067 -2.1771123 -2.1770731 -2.1768084 -2.1767789 -2.1759857 -2.1759685 -2.1758188 -2.1757874 -2.1746889 -2.1746662 -0.3999704 -0.3770138 0.0329185 0.0427955 0.1247961 0.1547770 0.1691921 0.1985480 0.2222332 0.2255473 0.2518943 0.2642202 0.3018958 0.3168451 0.3611896 0.3844880 0.4245917 0.4326439 0.6779565 0.6980695 0.7665603 0.8520011 0.8797070 0.9807535 1.0423901 1.0823284 1.1326035 1.1837414 1.2212422 1.2413859 1.3310691 1.3699138 1.3984426 1.4823267 1.5778721 1.6105850 1.6361646 1.7050117 1.7391898 1.7544921 1.7836947 1.8094852 1.8537762 1.9205820 1.9928523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1090.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 334.356 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.28000 0.40000 0.26667 589 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527415 -3.5511500 -3.5455849 -3.5440305 -3.5419275 -3.5415724 -2.9729781 -2.9729069 -2.1771104 -2.1770697 -2.1768074 -2.1767824 -2.1760009 -2.1759793 -2.1758289 -2.1757945 -2.1747060 -2.1746821 -0.3990139 -0.3780150 0.0328488 0.0447156 0.1220983 0.1504578 0.1698962 0.1999153 0.2224127 0.2256682 0.2525048 0.2638576 0.3019068 0.3165058 0.3566653 0.3851888 0.4298129 0.4438762 0.6628594 0.7021359 0.7863556 0.8485184 0.8748649 0.9550004 1.0344927 1.0818310 1.1045491 1.2069210 1.2347853 1.2461151 1.3082919 1.3937951 1.4080519 1.4680260 1.5967717 1.6289380 1.6665033 1.7071333 1.7409503 1.7762012 1.8008281 1.8121531 1.8738681 1.8955604 1.9459192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 834.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.560 185.540 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.0, HORB = 0.0, DIAG = 1.9 K= 0.28000 0.40000 0.33333 590 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527415 -3.5511499 -3.5455845 -3.5440306 -3.5419274 -3.5415722 -2.9729779 -2.9729070 -2.1771056 -2.1770700 -2.1768086 -2.1767857 -2.1759912 -2.1759739 -2.1758290 -2.1757982 -2.1747033 -2.1746737 -0.3980045 -0.3790666 0.0328071 0.0466415 0.1199689 0.1456804 0.1708579 0.2010097 0.2225033 0.2259562 0.2531043 0.2634371 0.3019101 0.3162314 0.3530709 0.3858575 0.4340207 0.4559404 0.6470256 0.7106228 0.8003968 0.8351281 0.8789737 0.9514849 1.0150551 1.0786695 1.0868598 1.1809305 1.2475241 1.2658159 1.3190228 1.3968338 1.4441539 1.4547245 1.6186630 1.6382994 1.6827500 1.6981350 1.7368123 1.7712224 1.8259120 1.8406912 1.8699212 1.9082983 1.9192185 1.9959706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 948.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 342.223 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.28000 0.40000 0.40000 591 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527416 -3.5511495 -3.5455845 -3.5440305 -3.5419281 -3.5415723 -2.9729777 -2.9729072 -2.1771040 -2.1770654 -2.1768095 -2.1767637 -2.1759991 -2.1759721 -2.1758325 -2.1758051 -2.1747068 -2.1746929 -0.3971299 -0.3799747 0.0327877 0.0482221 0.1186334 0.1416067 0.1716444 0.2017458 0.2225060 0.2263168 0.2535723 0.2630517 0.3019089 0.3160517 0.3506001 0.3863887 0.4369431 0.4666571 0.6338203 0.7201519 0.7941538 0.8479490 0.8703029 0.9651665 0.9898632 1.0727599 1.0835939 1.1496373 1.2497642 1.2687566 1.3618118 1.3979039 1.4428724 1.4777983 1.6345786 1.6418207 1.6626174 1.7045310 1.7468947 1.7645483 1.8205529 1.8282661 1.8847274 1.9361559 1.9498526 1.9747306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 248.276 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.28000 0.40000 0.46667 592 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527423 -3.5511488 -3.5455846 -3.5440299 -3.5419270 -3.5415725 -2.9729776 -2.9729072 -2.1771052 -2.1770647 -2.1768104 -2.1767630 -2.1759877 -2.1759675 -2.1758340 -2.1757922 -2.1746993 -2.1746878 -0.3966092 -0.3805133 0.0327808 0.0491187 0.1180516 0.1392302 0.1720739 0.2021066 0.2224849 0.2265635 0.2538308 0.2628265 0.3019081 0.3159782 0.3493432 0.3866841 0.4384244 0.4732211 0.6260492 0.7268837 0.7872990 0.8481529 0.8816610 0.9522119 0.9936568 1.0687312 1.0844619 1.1267653 1.2510221 1.2679224 1.3964992 1.4018971 1.4338876 1.4927243 1.6299970 1.6350205 1.6769226 1.7064765 1.7428216 1.7613265 1.7987311 1.8212972 1.9161808 1.9498906 1.9735701 1.9815918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 991.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.050 277.038 Mflops Seclr4(Backtransform (CPU)) : 0.010 552.666 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.28000 0.44000 0.00000 593 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525510 -3.5515846 -3.5451659 -3.5442240 -3.5418567 -3.5416414 -2.9729623 -2.9729184 -2.1770937 -2.1770835 -2.1768098 -2.1767850 -2.1760055 -2.1759833 -2.1757922 -2.1757894 -2.1747084 -2.1746717 -0.3935718 -0.3776182 0.0290367 0.0324632 0.1429728 0.1610311 0.1736784 0.1888660 0.2232651 0.2239050 0.2519611 0.2607993 0.3028218 0.3154933 0.3670818 0.3717735 0.4113489 0.4153621 0.6944646 0.7080682 0.7449418 0.7697647 1.0236319 1.0237449 1.0564914 1.0628824 1.0946042 1.1256627 1.2364882 1.2488604 1.3870644 1.4100820 1.4221341 1.5307126 1.5334172 1.5873624 1.5924183 1.5998097 1.6362719 1.7252423 1.7930942 1.8150358 1.9161362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 986.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.530 81.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.862 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 3.8 K= 0.28000 0.44000 0.06667 594 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525509 -3.5515846 -3.5451655 -3.5442238 -3.5418573 -3.5416411 -2.9729622 -2.9729184 -2.1770960 -2.1770831 -2.1768091 -2.1767769 -2.1759986 -2.1759851 -2.1758061 -2.1757890 -2.1746893 -2.1746829 -0.3934579 -0.3777201 0.0290559 0.0327495 0.1418215 0.1603090 0.1737163 0.1896371 0.2231971 0.2239712 0.2520199 0.2607173 0.3028347 0.3153732 0.3656529 0.3721421 0.4135080 0.4170461 0.6903605 0.7058879 0.7455689 0.7814941 0.9792676 1.0346616 1.0548152 1.0664900 1.1053499 1.1484447 1.2264472 1.2494573 1.3803901 1.3968212 1.4242563 1.5291024 1.5507564 1.5831697 1.5965965 1.6188613 1.6397033 1.7230422 1.7936813 1.8187747 1.9133311 1.9972337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 859.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.440 199.002 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.071 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.8, HORB = 0.0, DIAG = 1.8 K= 0.28000 0.44000 0.13333 595 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525502 -3.5515850 -3.5451655 -3.5442241 -3.5418558 -3.5416400 -2.9729622 -2.9729185 -2.1771018 -2.1770845 -2.1768078 -2.1767856 -2.1759857 -2.1759782 -2.1758019 -2.1757965 -2.1746791 -2.1746685 -0.3931274 -0.3780160 0.0291329 0.0335560 0.1389018 0.1577687 0.1743341 0.1914720 0.2230788 0.2240813 0.2521834 0.2604942 0.3028659 0.3150674 0.3625630 0.3726809 0.4191260 0.4219384 0.6835002 0.6961591 0.7573309 0.8041207 0.9360947 0.9973698 1.0542722 1.0765614 1.1440156 1.1768644 1.2126527 1.2443674 1.3680219 1.3722762 1.4284658 1.5262842 1.5756564 1.5949475 1.6100087 1.6363190 1.6681710 1.7185115 1.7954757 1.8256357 1.9067994 1.9642368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 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) : 0.2 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 417.391 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.44000 0.20000 596 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525499 -3.5515851 -3.5451655 -3.5442241 -3.5418561 -3.5416400 -2.9729620 -2.9729186 -2.1770985 -2.1770836 -2.1768121 -2.1767845 -2.1759897 -2.1759718 -2.1758176 -2.1758006 -2.1746914 -2.1746692 -0.3926153 -0.3784774 0.0292860 0.0347526 0.1352014 0.1535560 0.1756544 0.1936168 0.2230192 0.2241511 0.2524318 0.2601334 0.3029061 0.3146677 0.3591353 0.3731289 0.4259980 0.4299687 0.6745574 0.6879985 0.7769102 0.8292843 0.8977620 0.9605577 1.0519291 1.0774513 1.1546711 1.1985241 1.2184145 1.2434314 1.3442730 1.3731402 1.4323953 1.5169359 1.5919037 1.6184975 1.6361360 1.6447457 1.7122417 1.7243282 1.7969253 1.8243852 1.9055000 1.9317348 1.9779174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1302.618 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 373.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.28000 0.44000 0.26667 597 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525497 -3.5515850 -3.5451663 -3.5442242 -3.5418570 -3.5416408 -2.9729619 -2.9729187 -2.1770998 -2.1770892 -2.1768161 -2.1768010 -2.1759932 -2.1759843 -2.1758252 -2.1758101 -2.1746999 -2.1746879 -0.3919814 -0.3790537 0.0295030 0.0361664 0.1315446 0.1485872 0.1771482 0.1956112 0.2230479 0.2241669 0.2527256 0.2596920 0.3029374 0.3142831 0.3560426 0.3735218 0.4325738 0.4402144 0.6626195 0.6871399 0.7984031 0.8498319 0.8692418 0.9323725 1.0455446 1.0753367 1.1249584 1.1919985 1.2476056 1.2630401 1.3347693 1.3884474 1.4384546 1.5046589 1.6066530 1.6392492 1.6511428 1.6585499 1.7275413 1.7720207 1.7907931 1.8206933 1.8983439 1.9174642 1.9370890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1006.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 317.484 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.28000 0.44000 0.33333 598 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525501 -3.5515845 -3.5451663 -3.5442239 -3.5418566 -3.5416415 -2.9729618 -2.9729188 -2.1770996 -2.1770797 -2.1768210 -2.1767953 -2.1760004 -2.1759867 -2.1758298 -2.1758007 -2.1747030 -2.1746911 -0.3913155 -0.3796644 0.0297422 0.0375763 0.1284992 0.1437847 0.1784353 0.1972248 0.2231512 0.2241471 0.2530281 0.2592479 0.3029550 0.3139889 0.3535918 0.3738624 0.4381907 0.4508328 0.6514467 0.6907409 0.8097795 0.8481494 0.8659722 0.9274397 1.0299599 1.0694592 1.1025101 1.1597519 1.2714891 1.2820598 1.3489098 1.4122577 1.4506645 1.4926085 1.6205134 1.6457617 1.6598952 1.6712940 1.7291024 1.7856207 1.8022482 1.8440802 1.8628532 1.9052351 1.9483042 1.9770647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1112.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 233.643 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.28000 0.44000 0.40000 599 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525500 -3.5515844 -3.5451659 -3.5442240 -3.5418570 -3.5416414 -2.9729617 -2.9729189 -2.1770995 -2.1770750 -2.1768212 -2.1767980 -2.1760064 -2.1759983 -2.1758262 -2.1758067 -2.1747005 -2.1746950 -0.3907408 -0.3801959 0.0299471 0.0387268 0.1264032 0.1399554 0.1793427 0.1983423 0.2232771 0.2241145 0.2532739 0.2588867 0.3029627 0.3137948 0.3519132 0.3741169 0.4422479 0.4598147 0.6428908 0.6962553 0.8017823 0.8407300 0.8795522 0.9460024 1.0045421 1.0581713 1.0936912 1.1312927 1.2770747 1.2891287 1.3869113 1.4296295 1.4636053 1.4903798 1.6275554 1.6382151 1.6645336 1.6791436 1.7253588 1.7842142 1.7985020 1.8258030 1.8841357 1.9221401 1.9527883 1.9769697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1153.980 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 442.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.44000 0.46667 600 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525497 -3.5515833 -3.5451659 -3.5442239 -3.5418561 -3.5416418 -2.9729616 -2.9729189 -2.1770923 -2.1770714 -2.1768168 -2.1767850 -2.1759969 -2.1759830 -2.1758150 -2.1757921 -2.1746966 -2.1746923 -0.3903996 -0.3805130 0.0300655 0.0393779 0.1253710 0.1378050 0.1798068 0.1989091 0.2233687 0.2240924 0.2534140 0.2586849 0.3029684 0.3137149 0.3510592 0.3742567 0.4443578 0.4650697 0.6381700 0.7005388 0.7941123 0.8312047 0.9018231 0.9593203 0.9866865 1.0441616 1.0919557 1.1152271 1.2795695 1.2889276 1.4222101 1.4397947 1.4555986 1.5036790 1.6188058 1.6394178 1.6592832 1.6796740 1.7420096 1.7712900 1.7892680 1.8020295 1.9172770 1.9296309 1.9572126 1.9969354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1257.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 438.661 Mflops Seclr4(Backtransform (CPU)) : 0.010 545.346 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.48000 0.00000 601 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522907 -3.5519669 -3.5447946 -3.5444801 -3.5417840 -3.5417121 -2.9729466 -2.9729319 -2.1770930 -2.1770887 -2.1767920 -2.1767891 -2.1759866 -2.1759752 -2.1757892 -2.1757803 -2.1746841 -2.1746776 -0.3867908 -0.3813994 0.0272377 0.0282862 0.1534869 0.1599061 0.1768765 0.1819453 0.2233360 0.2241101 0.2542200 0.2572796 0.3064049 0.3113715 0.3643335 0.3655093 0.4123655 0.4136730 0.7014467 0.7054662 0.7442438 0.7531202 1.0370317 1.0384116 1.0610542 1.0612532 1.0894745 1.1038022 1.2458136 1.2525703 1.4020387 1.4074245 1.4817060 1.5378850 1.5417190 1.5506885 1.5907998 1.5946670 1.6257911 1.6717509 1.8186914 1.8293245 1.9693278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.100 260.511 Mflops Seclr4(Backtransform (CPU)) : 0.020 273.586 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.9, HORB = 0.0, DIAG = 1.4 K= 0.28000 0.48000 0.06667 602 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522908 -3.5519668 -3.5447951 -3.5444799 -3.5417845 -3.5417122 -2.9729466 -2.9729319 -2.1770974 -2.1770847 -2.1768013 -2.1767895 -2.1759946 -2.1759830 -2.1757859 -2.1757835 -2.1746873 -2.1746840 -0.3867418 -0.3814240 0.0273346 0.0284748 0.1520226 0.1585094 0.1776230 0.1829589 0.2233037 0.2241094 0.2542043 0.2572026 0.3063921 0.3113016 0.3635779 0.3654583 0.4143578 0.4155122 0.6951598 0.7005071 0.7509879 0.7636506 0.9990445 1.0181387 1.0640876 1.0689037 1.1137374 1.1307859 1.2379529 1.2482555 1.3932486 1.3955899 1.4824199 1.5471954 1.5508392 1.5593394 1.5931368 1.6004196 1.6312094 1.6711959 1.8190386 1.8308554 1.9666377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1074.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 258.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 556.142 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.28000 0.48000 0.13333 603 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522904 -3.5519668 -3.5447957 -3.5444802 -3.5417835 -3.5417113 -2.9729465 -2.9729319 -2.1770938 -2.1770860 -2.1768068 -2.1768002 -2.1759911 -2.1759787 -2.1757988 -2.1757976 -2.1746777 -2.1746748 -0.3866021 -0.3814958 0.0276208 0.0290108 0.1484057 0.1548600 0.1795093 0.1852440 0.2232283 0.2240929 0.2541605 0.2570087 0.3063635 0.3111076 0.3619270 0.3651236 0.4197886 0.4206723 0.6850759 0.6895156 0.7687597 0.7846731 0.9562948 0.9771144 1.0635994 1.0713426 1.1598574 1.1743295 1.2188262 1.2339098 1.3740446 1.3780794 1.4844356 1.5504965 1.5643058 1.5866996 1.6062900 1.6122957 1.6552319 1.6737426 1.8195959 1.8331418 1.9578964 1.9829124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1370.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 343.931 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.28000 0.48000 0.20000 604 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522905 -3.5519675 -3.5447962 -3.5444803 -3.5417840 -3.5417114 -2.9729465 -2.9729319 -2.1770979 -2.1770905 -2.1768127 -2.1768101 -2.1759983 -2.1759863 -2.1758193 -2.1758052 -2.1746892 -2.1746785 -0.3863877 -0.3816110 0.0280723 0.0298152 0.1438773 0.1500490 0.1817612 0.1877790 0.2231369 0.2240570 0.2541001 0.2567196 0.3063246 0.3108612 0.3600526 0.3646301 0.4272019 0.4283983 0.6754384 0.6801374 0.7912550 0.8088759 0.9176782 0.9388971 1.0615987 1.0703399 1.1770343 1.1975696 1.2185311 1.2325024 1.3586802 1.3691721 1.4880204 1.5537889 1.5638112 1.6057113 1.6254615 1.6274276 1.6929034 1.7012325 1.8180531 1.8305775 1.9423001 1.9552382 1.9744698 1.9961335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 894.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.400 212.999 Mflops Seclr4(Backtransform (CPU)) : 0.010 589.518 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.7 K= 0.28000 0.48000 0.26667 605 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522908 -3.5519674 -3.5447963 -3.5444804 -3.5417848 -3.5417125 -2.9729464 -2.9729319 -2.1770978 -2.1770919 -2.1768172 -2.1768106 -2.1760007 -2.1759974 -2.1758270 -2.1758251 -2.1746976 -2.1746961 -0.3861260 -0.3817588 0.0286286 0.0307713 0.1393443 0.1450197 0.1838305 0.1900562 0.2230619 0.2240052 0.2540544 0.2563965 0.3062829 0.3106246 0.3583496 0.3641601 0.4350975 0.4375249 0.6668369 0.6751753 0.8133671 0.8308924 0.8880765 0.9096189 1.0566172 1.0667391 1.1468700 1.1697498 1.2589462 1.2654112 1.3565479 1.3741511 1.4935824 1.5544063 1.5597482 1.6091328 1.6424319 1.6454460 1.7324533 1.7496863 1.8097231 1.8233688 1.9162689 1.9390679 1.9399840 1.9716750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1248.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 434.311 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.48000 0.33333 606 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522902 -3.5519672 -3.5447962 -3.5444808 -3.5417852 -3.5417125 -2.9729464 -2.9729320 -2.1770927 -2.1770915 -2.1768187 -2.1767980 -2.1760075 -2.1760040 -2.1758336 -2.1758189 -2.1747125 -2.1746941 -0.3858550 -0.3819204 0.0291955 0.0317274 0.1354352 0.1404962 0.1854710 0.1918648 0.2230163 0.2239520 0.2540354 0.2561050 0.3062470 0.3104387 0.3570019 0.3637966 0.4423172 0.4464517 0.6605699 0.6738698 0.8221659 0.8368719 0.8810448 0.9034998 1.0447311 1.0581446 1.1195685 1.1386654 1.2834197 1.2870656 1.3753491 1.3977334 1.5009920 1.5440575 1.5658240 1.6012252 1.6609417 1.6632066 1.7489357 1.7747679 1.8093054 1.8320357 1.8887758 1.9157261 1.9361136 1.9509997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1006.569 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.410 209.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.7 K= 0.28000 0.48000 0.40000 607 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522904 -3.5519658 -3.5447958 -3.5444804 -3.5417849 -3.5417126 -2.9729463 -2.9729320 -2.1770824 -2.1770757 -2.1768138 -2.1767966 -2.1760169 -2.1759985 -2.1758177 -2.1758060 -2.1746990 -2.1746930 -0.3856246 -0.3820653 0.0296634 0.0325071 0.1326027 0.1370699 0.1865923 0.1931100 0.2229999 0.2239069 0.2540352 0.2558826 0.3062239 0.3103213 0.3560855 0.3635575 0.4477853 0.4536019 0.6568694 0.6749185 0.8124415 0.8257735 0.9003866 0.9231707 1.0227281 1.0411887 1.1043969 1.1165008 1.2907704 1.2947977 1.4109170 1.4300935 1.5071379 1.5366549 1.5708361 1.5929779 1.6673719 1.6697100 1.7433078 1.7698465 1.8150301 1.8341707 1.8872948 1.9134808 1.9378807 1.9599261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1090.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 230.865 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.28000 0.48000 0.46667 608 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522893 -3.5519655 -3.5447960 -3.5444801 -3.5417845 -3.5417126 -2.9729463 -2.9729320 -2.1770728 -2.1770707 -2.1768120 -2.1767908 -2.1759968 -2.1759898 -2.1757996 -2.1757956 -2.1746922 -2.1746903 -0.3854894 -0.3821535 0.0299281 0.0329481 0.1311255 0.1352136 0.1871585 0.1937424 0.2229975 0.2238827 0.2540371 0.2557681 0.3062115 0.3102659 0.3556203 0.3634422 0.4507250 0.4575923 0.6552809 0.6763679 0.8038154 0.8162502 0.9236020 0.9448915 0.9999461 1.0208584 1.0992004 1.1066225 1.2930785 1.2957625 1.4413388 1.4533465 1.5046207 1.5390943 1.5687997 1.5931745 1.6563539 1.6616472 1.7562789 1.7759491 1.8015720 1.8080524 1.9018990 1.9086827 1.9651992 1.9849470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6986.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.340 89.566 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 220.036 Mflops Seclr4(Backtransform (CPU)) : 0.010 555.717 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 3.6 K= 0.32000 0.32000 0.00000 609 MATRIX SIZE 594 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5530028 -3.5506852 -3.5460345 -3.5437669 -3.5420102 -3.5414910 -2.9729979 -2.9728925 -2.1771227 -2.1770640 -2.1767801 -2.1767782 -2.1759727 -2.1759619 -2.1757804 -2.1757763 -2.1746779 -2.1746599 -0.4103769 -0.3733376 0.0390351 0.0513233 0.1168498 0.1519269 0.1686835 0.2029641 0.2169710 0.2321560 0.2460189 0.2677828 0.3036836 0.3183659 0.3808897 0.4021070 0.4064600 0.4173537 0.6726267 0.7146140 0.7638947 0.8148613 0.9797643 0.9941558 1.0569197 1.0662489 1.1329748 1.1692025 1.1693332 1.2602994 1.2828317 1.3435660 1.4291927 1.4922759 1.5481559 1.5537835 1.5973057 1.6351002 1.7185301 1.7337871 1.7492336 1.8692082 1.9071886 1.9381870 1.9482389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1018.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 222.757 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.32000 0.32000 0.06667 610 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530036 -3.5506856 -3.5460344 -3.5437669 -3.5420114 -3.5414902 -2.9729979 -2.9728926 -2.1771232 -2.1770664 -2.1767908 -2.1767787 -2.1759858 -2.1759849 -2.1757942 -2.1757938 -2.1746925 -2.1746689 -0.4101502 -0.3736122 0.0390278 0.0519623 0.1159238 0.1526304 0.1675612 0.2030965 0.2171029 0.2320864 0.2462786 0.2678616 0.3036778 0.3183650 0.3778698 0.4014148 0.4087335 0.4200172 0.6767216 0.7126824 0.7566962 0.8265097 0.9405134 1.0318587 1.0509707 1.0701613 1.1270056 1.1657635 1.1704486 1.2447620 1.2957995 1.3581296 1.4158380 1.4892906 1.5420663 1.5582133 1.6014568 1.6545509 1.7243891 1.7405829 1.7485437 1.8702644 1.9041672 1.9082615 1.9721287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1194.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 421.415 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.32000 0.13333 611 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530039 -3.5506860 -3.5460344 -3.5437666 -3.5420097 -3.5414906 -2.9729977 -2.9728927 -2.1771181 -2.1770699 -2.1767897 -2.1767862 -2.1759947 -2.1759847 -2.1758197 -2.1757886 -2.1746876 -2.1746800 -0.4094905 -0.3744052 0.0390134 0.0538298 0.1135079 0.1544338 0.1643418 0.2034392 0.2174489 0.2319907 0.2469675 0.2680783 0.3036613 0.3183727 0.3712155 0.4003520 0.4133101 0.4269115 0.6887569 0.7040099 0.7487924 0.8502894 0.8985774 1.0262446 1.0693323 1.0877550 1.1076959 1.1636081 1.1731876 1.2201962 1.3272264 1.3802205 1.3817677 1.4811944 1.5410550 1.5741991 1.6037025 1.6970797 1.7412220 1.7493823 1.7594551 1.8524867 1.8801247 1.9115425 1.9866232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1343.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 447.754 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.32000 0.20000 612 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530051 -3.5506859 -3.5460342 -3.5437666 -3.5420098 -3.5414905 -2.9729974 -2.9728930 -2.1771195 -2.1770825 -2.1767972 -2.1767866 -2.1759927 -2.1759807 -2.1758221 -2.1757853 -2.1746901 -2.1746643 -0.4084616 -0.3756300 0.0389948 0.0567687 0.1103364 0.1567212 0.1594451 0.2038553 0.2178505 0.2320829 0.2479456 0.2682764 0.3036364 0.3183725 0.3637804 0.3998548 0.4178052 0.4367200 0.6871386 0.7080316 0.7495735 0.8616550 0.8768766 1.0039925 1.0742674 1.0745834 1.1132479 1.1766249 1.1823013 1.2036867 1.3348245 1.3709945 1.3931153 1.4700725 1.5504349 1.6040585 1.6048492 1.7215111 1.7670240 1.7743299 1.7870704 1.8041319 1.8832421 1.9172418 1.9861795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1131.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 387.246 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.32000 0.32000 0.26667 613 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530053 -3.5506847 -3.5460336 -3.5437664 -3.5420095 -3.5414922 -2.9729971 -2.9728933 -2.1771231 -2.1770646 -2.1767970 -2.1767685 -2.1759916 -2.1759829 -2.1758304 -2.1757989 -2.1747062 -2.1746670 -0.4071788 -0.3771379 0.0389791 0.0604867 0.1071007 0.1535256 0.1589766 0.2042302 0.2181194 0.2325414 0.2490120 0.2683552 0.3036095 0.3183765 0.3569522 0.4000139 0.4214330 0.4486218 0.6666380 0.7335377 0.7562294 0.8310680 0.9004049 0.9845343 1.0325901 1.0780390 1.1168574 1.1801185 1.1954316 1.2254037 1.2920982 1.3964412 1.4132088 1.4582780 1.5665338 1.6035683 1.6474313 1.7161632 1.7551590 1.7993062 1.8194402 1.8250288 1.8814908 1.9256893 1.9736532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1125.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.020 279.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.3 K= 0.32000 0.32000 0.33333 614 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530053 -3.5506846 -3.5460335 -3.5437659 -3.5420099 -3.5414922 -2.9729968 -2.9728935 -2.1771213 -2.1770641 -2.1767929 -2.1767508 -2.1759893 -2.1759720 -2.1758263 -2.1757851 -2.1747031 -2.1746779 -0.4058206 -0.3787105 0.0389685 0.0644952 0.1042981 0.1474522 0.1608748 0.2044951 0.2181732 0.2333259 0.2499895 0.2682769 0.3035751 0.3183914 0.3514380 0.4005671 0.4240596 0.4615185 0.6461932 0.7640090 0.7655867 0.8076948 0.9099622 0.9804974 0.9875043 1.0823477 1.1136674 1.1831214 1.1918646 1.2359549 1.2911972 1.3948111 1.4477753 1.4529404 1.5847260 1.6013171 1.6956089 1.6958672 1.7238188 1.8347685 1.8520008 1.8524441 1.8754204 1.9357944 1.9635397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1176.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 336.046 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.32000 0.32000 0.40000 615 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530052 -3.5506844 -3.5460333 -3.5437658 -3.5420099 -3.5414922 -2.9729965 -2.9728937 -2.1771183 -2.1770602 -2.1767890 -2.1767500 -2.1759661 -2.1759600 -2.1758215 -2.1757903 -2.1747023 -2.1746766 -0.4046404 -0.3800580 0.0389637 0.0680506 0.1022620 0.1423071 0.1622317 0.2046432 0.2180890 0.2341538 0.2507294 0.2681159 0.3035471 0.3183964 0.3476085 0.4011810 0.4257367 0.4734161 0.6288129 0.7750075 0.7921559 0.7974978 0.9027540 0.9435751 0.9944883 1.0875509 1.1098067 1.1851021 1.1907516 1.2013214 1.3398433 1.3920031 1.4399934 1.4806395 1.5922755 1.5972216 1.6816288 1.7102248 1.7437383 1.8225009 1.8636030 1.8781927 1.8851402 1.9363280 1.9758006 1.9864831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1125.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.310 217.656 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.32000 0.32000 0.46667 616 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530046 -3.5506843 -3.5460319 -3.5437661 -3.5420098 -3.5414922 -2.9729964 -2.9728938 -2.1771208 -2.1770518 -2.1767865 -2.1767491 -2.1759896 -2.1759352 -2.1758538 -2.1757940 -2.1747149 -2.1747004 -0.4039372 -0.3808526 0.0389628 0.0702065 0.1011965 0.1392869 0.1629369 0.2047106 0.2180033 0.2346834 0.2511252 0.2679860 0.3035240 0.3183948 0.3456585 0.4015759 0.4265431 0.4810244 0.6183174 0.7802928 0.7855076 0.8277794 0.8944314 0.9079250 1.0081958 1.0926391 1.1072979 1.1766408 1.1859090 1.1907189 1.3782426 1.3901333 1.4358591 1.4872501 1.5811019 1.6007039 1.6934750 1.7027254 1.7800071 1.7887171 1.8725461 1.8741262 1.9172112 1.9251818 1.9626637 1.9887485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1013.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.780 102.051 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.344 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 3.0 K= 0.32000 0.36000 0.00000 617 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530232 -3.5511795 -3.5455607 -3.5437605 -3.5419554 -3.5415435 -2.9729834 -2.9728996 -2.1771054 -2.1770605 -2.1767943 -2.1767921 -2.1759933 -2.1759835 -2.1757997 -2.1757757 -2.1746756 -2.1746613 -0.4020721 -0.3718688 0.0328320 0.0412939 0.1291388 0.1585403 0.1708171 0.2013595 0.2199326 0.2261521 0.2415159 0.2628086 0.3019354 0.3190181 0.3711429 0.3882053 0.4065747 0.4135009 0.6687686 0.7038792 0.7485358 0.7894329 1.0013335 1.0096704 1.0762692 1.0820514 1.1420735 1.1852649 1.1869373 1.2438039 1.3017868 1.3666413 1.4216460 1.5212090 1.5459552 1.5718963 1.5978225 1.6122179 1.7400074 1.7588439 1.7608828 1.8296803 1.9098072 1.9246484 1.9685175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1125.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.880 324.011 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.1 K= 0.32000 0.36000 0.06667 618 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530234 -3.5511798 -3.5455600 -3.5437605 -3.5419566 -3.5415417 -2.9729833 -2.9728996 -2.1771064 -2.1770655 -2.1767979 -2.1767755 -2.1759903 -2.1759885 -2.1757946 -2.1757890 -2.1746922 -2.1746686 -0.4018801 -0.3720879 0.0329117 0.0419044 0.1278177 0.1593028 0.1696080 0.2015697 0.2200492 0.2261315 0.2418039 0.2628138 0.3019220 0.3190045 0.3687305 0.3881772 0.4086126 0.4154922 0.6722509 0.7016337 0.7426847 0.8010812 0.9579220 1.0524782 1.0614815 1.0894367 1.1392196 1.1717785 1.1965979 1.2423584 1.3057346 1.3786876 1.4048548 1.5182705 1.5491784 1.5715896 1.6051495 1.6291229 1.7437186 1.7575287 1.7672520 1.8321437 1.8966953 1.9261102 1.9687535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1182.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.860 329.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.344 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.32000 0.36000 0.13333 619 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530241 -3.5511797 -3.5455589 -3.5437603 -3.5419549 -3.5415421 -2.9729832 -2.9728998 -2.1771030 -2.1770671 -2.1767999 -2.1767682 -2.1759998 -2.1759784 -2.1757988 -2.1757929 -2.1746875 -2.1746703 -0.4013222 -0.3727209 0.0331431 0.0436817 0.1244535 0.1608210 0.1664658 0.2021216 0.2203597 0.2261403 0.2425530 0.2628241 0.3018833 0.3189740 0.3631136 0.3881858 0.4131055 0.4212923 0.6817992 0.6933908 0.7385437 0.8245197 0.9141654 1.0319906 1.0856836 1.1050863 1.1251923 1.1640876 1.2030359 1.2374087 1.3271046 1.3678035 1.3991719 1.5101670 1.5596159 1.5813130 1.6089733 1.6754769 1.7501094 1.7587303 1.7848454 1.8390399 1.8644509 1.9293099 1.9672572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 405.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.36000 0.20000 620 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530241 -3.5511802 -3.5455598 -3.5437601 -3.5419551 -3.5415426 -2.9729829 -2.9728999 -2.1771043 -2.1770710 -2.1768143 -2.1767737 -2.1760016 -2.1759911 -2.1758326 -2.1757932 -2.1746874 -2.1746677 -0.4004527 -0.3737014 0.0335042 0.0464571 0.1201489 0.1591484 0.1650535 0.2028211 0.2207429 0.2262973 0.2435955 0.2627577 0.3018156 0.3189298 0.3566389 0.3883689 0.4178881 0.4303192 0.6763481 0.6999302 0.7432727 0.8510477 0.8754527 1.0022685 1.0715817 1.1078173 1.1243283 1.1884530 1.2068225 1.2329338 1.3229826 1.3669066 1.4126362 1.4989156 1.5747800 1.6028528 1.6164771 1.7236495 1.7524499 1.7733163 1.8080442 1.8269337 1.8497020 1.9302910 1.9630276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1136.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.32000 0.36000 0.26667 621 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530249 -3.5511800 -3.5455599 -3.5437595 -3.5419546 -3.5415440 -2.9729827 -2.9729002 -2.1771077 -2.1770720 -2.1768152 -2.1767723 -2.1760039 -2.1759830 -2.1758330 -2.1757893 -2.1747071 -2.1746656 -0.3993690 -0.3749119 0.0339474 0.0499279 0.1158230 0.1532653 0.1666433 0.2034784 0.2210264 0.2267550 0.2447167 0.2625825 0.3017337 0.3188917 0.3506925 0.3887412 0.4219680 0.4416020 0.6596584 0.7196440 0.7551326 0.8421667 0.8772339 0.9758336 1.0334454 1.1034963 1.1244372 1.2063951 1.2291615 1.2322041 1.2919959 1.4081446 1.4184351 1.4869506 1.5924904 1.6099366 1.6514004 1.7250117 1.7686708 1.7924260 1.8054876 1.8474091 1.8624725 1.9228763 1.9523381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1049.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.350 217.629 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.6 K= 0.32000 0.36000 0.33333 622 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530250 -3.5511801 -3.5455598 -3.5437606 -3.5419560 -3.5415441 -2.9729824 -2.9729004 -2.1771129 -2.1770723 -2.1768196 -2.1767785 -2.1760009 -2.1759938 -2.1758331 -2.1758005 -2.1747109 -2.1746787 -0.3982228 -0.3761798 0.0344007 0.0536082 0.1121180 0.1469282 0.1682004 0.2039881 0.2211222 0.2274781 0.2457348 0.2623083 0.3016399 0.3188418 0.3459235 0.3892035 0.4250520 0.4537217 0.6434407 0.7396936 0.7736277 0.8173806 0.8924661 0.9620506 0.9914465 1.0983710 1.1219457 1.2003395 1.2267565 1.2387525 1.3125417 1.4162177 1.4518858 1.4761673 1.6065513 1.6160882 1.6896916 1.7072189 1.7440437 1.8127998 1.8385204 1.8725343 1.8857364 1.9110291 1.9362645 1.9949194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1188.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 445.515 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.36000 0.40000 623 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530243 -3.5511790 -3.5455593 -3.5437601 -3.5419551 -3.5415437 -2.9729822 -2.9729005 -2.1771083 -2.1770599 -2.1768075 -2.1767626 -2.1759747 -2.1759594 -2.1758244 -2.1757902 -2.1747032 -2.1746755 -0.3972263 -0.3772702 0.0347783 0.0568054 0.1094667 0.1416052 0.1693006 0.2043194 0.2211041 0.2282227 0.2464975 0.2620346 0.3015675 0.3188269 0.3426457 0.3896197 0.4270789 0.4645748 0.6300309 0.7557696 0.7907194 0.8090090 0.8880061 0.9442280 0.9792135 1.0860856 1.1222526 1.1844100 1.2251051 1.2334153 1.3611933 1.4147162 1.4678501 1.4833969 1.6077052 1.6221191 1.6793810 1.7285588 1.7435319 1.8118026 1.8419596 1.8732642 1.9105332 1.9269735 1.9420123 1.9890708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 436.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.36000 0.46667 624 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530245 -3.5511782 -3.5455590 -3.5437604 -3.5419551 -3.5415438 -2.9729821 -2.9729006 -2.1771106 -2.1770550 -2.1768087 -2.1767607 -2.1759971 -2.1759498 -2.1758392 -2.1757963 -2.1747090 -2.1746923 -0.3966327 -0.3779156 0.0349930 0.0587046 0.1081044 0.1385174 0.1698579 0.2044773 0.2210657 0.2286870 0.2468996 0.2618548 0.3015228 0.3188110 0.3409842 0.3898643 0.4280705 0.4712487 0.6221295 0.7650872 0.7869908 0.8301751 0.8767612 0.9147772 0.9959614 1.0713740 1.1238656 1.1722684 1.2253190 1.2316052 1.3999513 1.4135575 1.4627610 1.4946419 1.6030886 1.6155805 1.6921398 1.7222381 1.7625092 1.7918310 1.8536072 1.8693963 1.8966831 1.9559623 1.9649208 1.9872906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1343.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 440.865 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.40000 0.00000 625 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5529691 -3.5516288 -3.5451278 -3.5438248 -3.5418977 -3.5415986 -2.9729688 -2.9729081 -2.1770936 -2.1770647 -2.1768065 -2.1767735 -2.1760121 -2.1759809 -2.1758064 -2.1757883 -2.1746823 -2.1746697 -0.3940782 -0.3716640 0.0273220 0.0325698 0.1417590 0.1642264 0.1727867 0.1980393 0.2211304 0.2223758 0.2405518 0.2578798 0.3014310 0.3190820 0.3630717 0.3739275 0.4070174 0.4111486 0.6699177 0.6960999 0.7366137 0.7665299 1.0215305 1.0242533 1.0914348 1.0921561 1.1294059 1.1864737 1.2216459 1.2282110 1.3352322 1.3983143 1.4077095 1.5453946 1.5467505 1.5872633 1.5885681 1.6096278 1.7139154 1.7658814 1.7965884 1.7983260 1.8831754 1.9677044 1.9932971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 851.105 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 208.604 Mflops Seclr4(Backtransform (CPU)) : 0.140 40.096 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.0, HORB = 0.0, DIAG = 1.8 K= 0.32000 0.40000 0.06667 626 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529688 -3.5516288 -3.5451284 -3.5438242 -3.5418985 -3.5415970 -2.9729688 -2.9729081 -2.1770900 -2.1770647 -2.1768048 -2.1767701 -2.1760047 -2.1759867 -2.1757947 -2.1757845 -2.1746760 -2.1746660 -0.3939289 -0.3718208 0.0274731 0.0331160 0.1400242 0.1646499 0.1718958 0.1984881 0.2210905 0.2225122 0.2407882 0.2578382 0.3014195 0.3190434 0.3611669 0.3740745 0.4089875 0.4129412 0.6718157 0.6936057 0.7329519 0.7779976 0.9759070 1.0529223 1.0838749 1.1001320 1.1345447 1.1850631 1.2142018 1.2370752 1.3352324 1.3919326 1.4073105 1.5415877 1.5548291 1.5866194 1.6084388 1.6135644 1.7147680 1.7639734 1.7970773 1.8060344 1.8790264 1.9701425 1.9815279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.5 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1125.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 370.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.32000 0.40000 0.13333 627 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529678 -3.5516288 -3.5451290 -3.5438242 -3.5418972 -3.5415975 -2.9729687 -2.9729082 -2.1770925 -2.1770608 -2.1768065 -2.1767646 -2.1760008 -2.1759876 -2.1758072 -2.1757966 -2.1746844 -2.1746693 -0.3934961 -0.3722756 0.0279120 0.0346948 0.1357661 0.1635203 0.1712009 0.1995970 0.2210906 0.2227982 0.2414099 0.2577212 0.3013777 0.3189186 0.3566649 0.3743518 0.4136746 0.4182350 0.6759910 0.6864472 0.7345475 0.8006480 0.9313149 1.0241420 1.0946768 1.1187152 1.1439021 1.1696335 1.2222865 1.2459496 1.3411588 1.3612613 1.4229422 1.5338742 1.5724485 1.5944737 1.6199611 1.6537665 1.7178009 1.7600515 1.8029467 1.8190234 1.8696142 1.9577382 1.9755535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1194.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 232.978 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.32000 0.40000 0.20000 628 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529684 -3.5516289 -3.5451295 -3.5438237 -3.5418971 -3.5415979 -2.9729685 -2.9729083 -2.1770924 -2.1770609 -2.1768151 -2.1767785 -2.1759968 -2.1759954 -2.1758199 -2.1757962 -2.1746835 -2.1746684 -0.3928220 -0.3729818 0.0285974 0.0371384 0.1304853 0.1586748 0.1725788 0.2009368 0.2212574 0.2230744 0.2422858 0.2574977 0.3013109 0.3187639 0.3514551 0.3746349 0.4190227 0.4266102 0.6691623 0.6901383 0.7455705 0.8267066 0.8912612 0.9889459 1.0769645 1.1255029 1.1347060 1.2001387 1.2220295 1.2566666 1.3269027 1.3684682 1.4336828 1.5228074 1.5965736 1.6102712 1.6316887 1.7045834 1.7261253 1.7565295 1.8041104 1.8269376 1.8725249 1.9326815 1.9703244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1206.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 247.387 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 0.32000 0.40000 0.26667 629 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529692 -3.5516290 -3.5451297 -3.5438238 -3.5418969 -3.5415993 -2.9729683 -2.9729085 -2.1770976 -2.1770666 -2.1768176 -2.1767785 -2.1760063 -2.1759917 -2.1758244 -2.1757915 -2.1747024 -2.1746645 -0.3919836 -0.3738573 0.0294422 0.0401545 0.1252471 0.1522371 0.1743261 0.2021927 0.2216121 0.2232781 0.2432373 0.2571901 0.3012164 0.3186034 0.3466725 0.3749123 0.4238653 0.4369718 0.6566797 0.7022651 0.7632476 0.8498889 0.8600980 0.9574372 1.0432455 1.1130587 1.1319594 1.2075910 1.2472255 1.2639733 1.3140490 1.4036258 1.4390382 1.5106348 1.6173989 1.6242650 1.6589031 1.7172503 1.7544870 1.7663601 1.7879279 1.8420626 1.8959335 1.9096368 1.9425955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 986.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.000 289.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.1, HORB = 0.0, DIAG = 1.3 K= 0.32000 0.40000 0.33333 630 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529687 -3.5516292 -3.5451293 -3.5438239 -3.5418976 -3.5415991 -2.9729681 -2.9729086 -2.1770968 -2.1770629 -2.1768170 -2.1767809 -2.1760033 -2.1759820 -2.1758323 -2.1757972 -2.1747032 -2.1746692 -0.3910977 -0.3747782 0.0303086 0.0433030 0.1207744 0.1457759 0.1757307 0.2031977 0.2220894 0.2233958 0.2441086 0.2568452 0.3011146 0.3184683 0.3428654 0.3751664 0.4276948 0.4477448 0.6453592 0.7165043 0.7842455 0.8308157 0.8719965 0.9383791 1.0042009 1.0941274 1.1331030 1.1898573 1.2637830 1.2737079 1.3365456 1.4332139 1.4518242 1.4991935 1.6283096 1.6386702 1.6895502 1.7040054 1.7531768 1.7683683 1.8222952 1.8637034 1.8840184 1.9055992 1.9354311 1.9893935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 991.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 469.177 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.40000 0.40000 631 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529689 -3.5516286 -3.5451296 -3.5438235 -3.5418978 -3.5415992 -2.9729680 -2.9729087 -2.1770969 -2.1770648 -2.1768173 -2.1767813 -2.1760021 -2.1759946 -2.1758297 -2.1757940 -2.1746978 -2.1746861 -0.3903292 -0.3755743 0.0310287 0.0459876 0.1175706 0.1404887 0.1766657 0.2038731 0.2225743 0.2234253 0.2447599 0.2565389 0.3010267 0.3183871 0.3402591 0.3753614 0.4302840 0.4569417 0.6366709 0.7302804 0.7953699 0.8269376 0.8691255 0.9395528 0.9731068 1.0691546 1.1351910 1.1757104 1.2659633 1.2755361 1.3825705 1.4373546 1.4799073 1.4930476 1.6297299 1.6505838 1.6735635 1.7172651 1.7547539 1.7741427 1.8360414 1.8517381 1.8911626 1.9080269 1.9705975 1.9753211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1289.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 495.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.40000 0.46667 632 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529691 -3.5516277 -3.5451291 -3.5438239 -3.5418979 -3.5415989 -2.9729679 -2.9729088 -2.1771024 -2.1770679 -2.1768142 -2.1767728 -2.1760106 -2.1759834 -2.1758311 -2.1757996 -2.1747105 -2.1746914 -0.3898711 -0.3760473 0.0314411 0.0475575 0.1159224 0.1374727 0.1771246 0.2042115 0.2229237 0.2233831 0.2451097 0.2563575 0.3009702 0.3183425 0.3389475 0.3754695 0.4315773 0.4623544 0.6318438 0.7395270 0.7908886 0.8455174 0.8582273 0.9262317 0.9775628 1.0454891 1.1369786 1.1683217 1.2672145 1.2747406 1.4207642 1.4382614 1.4779923 1.5046275 1.6284999 1.6343992 1.6864943 1.7215303 1.7483171 1.7818725 1.8194404 1.8583872 1.8899931 1.9236888 1.9821271 1.9961418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1038.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.190 91.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.726 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 3.4 K= 0.32000 0.44000 0.00000 633 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528389 -3.5520256 -3.5447474 -3.5439581 -3.5418394 -3.5416566 -2.9729547 -2.9729179 -2.1770804 -2.1770705 -2.1768128 -2.1767778 -2.1760177 -2.1759949 -2.1758103 -2.1757844 -2.1746901 -2.1746770 -0.3868158 -0.3729992 0.0233088 0.0260721 0.1538613 0.1678501 0.1747825 0.1918845 0.2193683 0.2233004 0.2419959 0.2532496 0.3032784 0.3176115 0.3571493 0.3619767 0.4075196 0.4096667 0.6746272 0.6906406 0.7290645 0.7473712 1.0378264 1.0388101 1.0962778 1.1057042 1.1154999 1.1691217 1.2312552 1.2444292 1.3643698 1.3954508 1.4433240 1.5487368 1.5556552 1.5879886 1.6003868 1.6105398 1.6574034 1.7388815 1.8034461 1.8156685 1.9102366 1.9978092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1270.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 443.077 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.44000 0.06667 634 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528388 -3.5520254 -3.5447478 -3.5439579 -3.5418387 -3.5416564 -2.9729547 -2.9729179 -2.1770812 -2.1770705 -2.1768144 -2.1767749 -2.1760129 -2.1759943 -2.1758011 -2.1757885 -2.1746855 -2.1746696 -0.3867176 -0.3730896 0.0235285 0.0265385 0.1515768 0.1670948 0.1750661 0.1928093 0.2193459 0.2233697 0.2421430 0.2531970 0.3032780 0.3175479 0.3557162 0.3620498 0.4094415 0.4114598 0.6741322 0.6876093 0.7290918 0.7581332 0.9943674 1.0446246 1.1033004 1.1099054 1.1292399 1.1811423 1.2169331 1.2467917 1.3639164 1.3849706 1.4484620 1.5525653 1.5646525 1.5959618 1.6032192 1.6160727 1.6581387 1.7368550 1.8045126 1.8180880 1.9103163 1.9929577 1.9988822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1131.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.110 258.164 Mflops Seclr4(Backtransform (CPU)) : 0.070 80.730 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.8, HORB = 0.0, DIAG = 1.4 K= 0.32000 0.44000 0.13333 635 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528385 -3.5520255 -3.5447480 -3.5439578 -3.5418372 -3.5416557 -2.9729546 -2.9729179 -2.1770855 -2.1770713 -2.1768169 -2.1767741 -2.1760093 -2.1759926 -2.1758073 -2.1758000 -2.1746769 -2.1746587 -0.3864331 -0.3733542 0.0241698 0.0278825 0.1463550 0.1632151 0.1769286 0.1948682 0.2193016 0.2235382 0.2425409 0.2530415 0.3032757 0.3173692 0.3523978 0.3620204 0.4143198 0.4165921 0.6728765 0.6806099 0.7376541 0.7793570 0.9498118 1.0083155 1.1032822 1.1236233 1.1599877 1.1857594 1.2173356 1.2426373 1.3614060 1.3691612 1.4578937 1.5547410 1.5829797 1.6057062 1.6289418 1.6343695 1.6619928 1.7325724 1.8070727 1.8220691 1.9123152 1.9712716 1.9920694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.5 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1119.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.080 262.687 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 1.3 K= 0.32000 0.44000 0.20000 636 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528370 -3.5520255 -3.5447484 -3.5439575 -3.5418374 -3.5416554 -2.9729545 -2.9729180 -2.1770806 -2.1770657 -2.1768112 -2.1767740 -2.1759980 -2.1759794 -2.1758097 -2.1757885 -2.1746873 -2.1746593 -0.3859914 -0.3737664 0.0251707 0.0299499 0.1401532 0.1570768 0.1793605 0.1971204 0.2192902 0.2237252 0.2431025 0.2527942 0.3032644 0.3171429 0.3485570 0.3618450 0.4203483 0.4244194 0.6662631 0.6803567 0.7543061 0.8043342 0.9090523 0.9697838 1.0874403 1.1203380 1.1573123 1.2103580 1.2215112 1.2600308 1.3486329 1.3762207 1.4649399 1.5481999 1.6097939 1.6176218 1.6457028 1.6600577 1.6932827 1.7304107 1.8045010 1.8261967 1.9194848 1.9425530 1.9708990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1289.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 456.784 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.44000 0.26667 637 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528376 -3.5520259 -3.5447488 -3.5439576 -3.5418382 -3.5416565 -2.9729544 -2.9729181 -2.1770843 -2.1770675 -2.1768141 -2.1767863 -2.1760037 -2.1759963 -2.1758266 -2.1758046 -2.1746924 -2.1746771 -0.3854441 -0.3742807 0.0263976 0.0324802 0.1340608 0.1502184 0.1814335 0.1991281 0.2193501 0.2238532 0.2437194 0.2524960 0.3032292 0.3169147 0.3450199 0.3616216 0.4261805 0.4336943 0.6581022 0.6864532 0.7755920 0.8297239 0.8745532 0.9357699 1.0578519 1.1045359 1.1476961 1.1941810 1.2657247 1.2834960 1.3456839 1.3980365 1.4701871 1.5380573 1.6250711 1.6410544 1.6558101 1.6757240 1.7347803 1.7490974 1.7884427 1.8376913 1.9120041 1.9196810 1.9479909 1.9973608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1044.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 348.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.1 K= 0.32000 0.44000 0.33333 638 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528385 -3.5520257 -3.5447488 -3.5439570 -3.5418379 -3.5416572 -2.9729543 -2.9729182 -2.1770852 -2.1770708 -2.1768170 -2.1767779 -2.1760112 -2.1759929 -2.1758342 -2.1757985 -2.1747036 -2.1746780 -0.3848680 -0.3748250 0.0276587 0.0350933 0.1288242 0.1437342 0.1829537 0.2007182 0.2194813 0.2239057 0.2442980 0.2522071 0.3031847 0.3167448 0.3421997 0.3614260 0.4310179 0.4428701 0.6519736 0.6956791 0.7970301 0.8424505 0.8565155 0.9142766 1.0209458 1.0788207 1.1455479 1.1784541 1.2916930 1.2995768 1.3648858 1.4302559 1.4764792 1.5274886 1.6377812 1.6483102 1.6649650 1.6881467 1.7489818 1.7679301 1.8036902 1.8562214 1.8838681 1.8865285 1.9592779 1.9749639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1165.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 500.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.44000 0.40000 639 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528389 -3.5520250 -3.5447492 -3.5439569 -3.5418384 -3.5416573 -2.9729542 -2.9729182 -2.1770867 -2.1770738 -2.1768185 -2.1767878 -2.1760125 -2.1760049 -2.1758236 -2.1758100 -2.1747026 -2.1746887 -0.3843697 -0.3752985 0.0287089 0.0372957 0.1250181 0.1386109 0.1839252 0.2018125 0.2196433 0.2238964 0.2447390 0.2519734 0.3031418 0.3166311 0.3402657 0.3612829 0.4344054 0.4502862 0.6482627 0.7057766 0.8039422 0.8406335 0.8569340 0.9191445 0.9857029 1.0477019 1.1459036 1.1690876 1.2976718 1.3058037 1.4055422 1.4579286 1.4849756 1.5212226 1.6410705 1.6487231 1.6674682 1.6857003 1.7567112 1.7718834 1.8289401 1.8463870 1.8748283 1.8930754 1.9547243 1.9774102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1248.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 554.952 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.44000 0.46667 640 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528388 -3.5520259 -3.5447488 -3.5439572 -3.5418389 -3.5416576 -2.9729542 -2.9729183 -2.1770958 -2.1770752 -2.1768228 -2.1768083 -2.1760295 -2.1760149 -2.1758177 -2.1758014 -2.1747142 -2.1746990 -0.3840734 -0.3755814 0.0293099 0.0385722 0.1230283 0.1357520 0.1843946 0.2023688 0.2197487 0.2238698 0.2449759 0.2518428 0.3031075 0.3165803 0.3392902 0.3612102 0.4361325 0.4544521 0.6466261 0.7129334 0.7982811 0.8372861 0.8691650 0.9294587 0.9671896 1.0204922 1.1466975 1.1647037 1.3001297 1.3058284 1.4413586 1.4713810 1.4840320 1.5258580 1.6321400 1.6460649 1.6661545 1.6854631 1.7579201 1.7806015 1.8116227 1.8466909 1.8905032 1.8985132 1.9592539 1.9926653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1283.337 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.170 91.763 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.726 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.4 K= 0.32000 0.48000 0.00000 641 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526360 -3.5523626 -3.5444231 -3.5441578 -3.5417780 -3.5417173 -2.9729414 -2.9729290 -2.1770800 -2.1770705 -2.1768116 -2.1767979 -2.1760073 -2.1760020 -2.1757949 -2.1757918 -2.1746892 -2.1746863 -0.3806860 -0.3760154 0.0214804 0.0223295 0.1637951 0.1683792 0.1777505 0.1839562 0.2204760 0.2223819 0.2450151 0.2489278 0.3078364 0.3135497 0.3540346 0.3551247 0.4080562 0.4087198 0.6807451 0.6861015 0.7275111 0.7336964 1.0480244 1.0491694 1.0974356 1.1020163 1.1252158 1.1461586 1.2419530 1.2493740 1.3813442 1.3887035 1.4998492 1.5488482 1.5518744 1.5700880 1.6038856 1.6064154 1.6500391 1.6898104 1.8183071 1.8243274 1.9587474 1.9964752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1212.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 440.742 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.863 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.48000 0.06667 642 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526357 -3.5523628 -3.5444230 -3.5441584 -3.5417778 -3.5417167 -2.9729414 -2.9729290 -2.1770797 -2.1770708 -2.1768105 -2.1767881 -2.1760118 -2.1759969 -2.1758111 -2.1757960 -2.1746841 -2.1746832 -0.3806464 -0.3760394 0.0217759 0.0227100 0.1609445 0.1661326 0.1793660 0.1855760 0.2204631 0.2224029 0.2450622 0.2489016 0.3078381 0.3135064 0.3531479 0.3548286 0.4099399 0.4105551 0.6779510 0.6825274 0.7323588 0.7424862 1.0128299 1.0302532 1.1116932 1.1173148 1.1372837 1.1599418 1.2309266 1.2438593 1.3797319 1.3838283 1.5030659 1.5585390 1.5600838 1.5727311 1.6078593 1.6122404 1.6501878 1.6884223 1.8189643 1.8252717 1.9578709 1.9933237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 210.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 1.6 K= 0.32000 0.48000 0.13333 643 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526352 -3.5523630 -3.5444231 -3.5441582 -3.5417764 -3.5417155 -2.9729413 -2.9729290 -2.1770769 -2.1770746 -2.1768110 -2.1767944 -2.1760027 -2.1759979 -2.1758014 -2.1757978 -2.1746739 -2.1746670 -0.3805315 -0.3761106 0.0226362 0.0238089 0.1549832 0.1605994 0.1825427 0.1886388 0.2204251 0.2224552 0.2451938 0.2488259 0.3078424 0.3134157 0.3510668 0.3539399 0.4149479 0.4156321 0.6729261 0.6757758 0.7469999 0.7612381 0.9693148 0.9892148 1.1119988 1.1196357 1.1789717 1.1977009 1.2089779 1.2279059 1.3741664 1.3779391 1.5082353 1.5656894 1.5797080 1.5889763 1.6258386 1.6287167 1.6536886 1.6863234 1.8204797 1.8268227 1.9540768 1.9817874 1.9910326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1131.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 337.132 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.32000 0.48000 0.20000 644 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526352 -3.5523629 -3.5444231 -3.5441583 -3.5417764 -3.5417156 -2.9729413 -2.9729290 -2.1770766 -2.1770747 -2.1768101 -2.1767939 -2.1759954 -2.1759903 -2.1758064 -2.1758029 -2.1746737 -2.1746672 -0.3803555 -0.3762238 0.0239672 0.0254980 0.1481263 0.1537523 0.1855552 0.1915844 0.2203752 0.2224993 0.2453861 0.2487158 0.3078462 0.3132912 0.3486001 0.3527615 0.4216293 0.4229120 0.6675105 0.6724433 0.7676047 0.7844770 0.9284577 0.9489927 1.0994499 1.1109599 1.1783864 1.1978463 1.2343744 1.2496411 1.3686061 1.3783717 1.5127196 1.5677747 1.5879985 1.6105595 1.6466287 1.6519791 1.6807725 1.6931752 1.8196604 1.8277237 1.9437872 1.9580502 1.9726766 1.9910855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1096.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 321.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.32000 0.48000 0.26667 645 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526344 -3.5523632 -3.5444233 -3.5441584 -3.5417775 -3.5417162 -2.9729412 -2.9729291 -2.1770778 -2.1770761 -2.1768150 -2.1767868 -2.1760072 -2.1759992 -2.1758280 -2.1758052 -2.1746914 -2.1746836 -0.3801396 -0.3763679 0.0255961 0.0275605 0.1413744 0.1467381 0.1879576 0.1940178 0.2203267 0.2225139 0.2456117 0.2486042 0.3078403 0.3131671 0.3462897 0.3516126 0.4285805 0.4310300 0.6638095 0.6734289 0.7910927 0.8092870 0.8933423 0.9139860 1.0742168 1.0904391 1.1635252 1.1789991 1.2794051 1.2868734 1.3714389 1.3883208 1.5177301 1.5677971 1.5886914 1.6207569 1.6587188 1.6682497 1.7235396 1.7321231 1.8103220 1.8295467 1.9212609 1.9283087 1.9529778 1.9715905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1165.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 339.380 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.32000 0.48000 0.33333 646 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526353 -3.5523623 -3.5444239 -3.5441582 -3.5417769 -3.5417170 -2.9729412 -2.9729291 -2.1770795 -2.1770754 -2.1768163 -2.1767976 -2.1760172 -2.1760081 -2.1758212 -2.1758046 -2.1746959 -2.1746834 -0.3799154 -0.3765233 0.0272667 0.0296784 0.1354802 0.1404174 0.1897068 0.1958627 0.2202933 0.2224888 0.2458386 0.2485147 0.3078281 0.3130735 0.3444241 0.3506667 0.4346782 0.4386016 0.6629172 0.6776579 0.8120546 0.8289677 0.8701026 0.8911956 1.0398838 1.0597296 1.1571094 1.1678801 1.3066375 1.3096211 1.3921406 1.4142109 1.5236849 1.5636688 1.5907340 1.6180279 1.6694215 1.6793195 1.7607583 1.7777764 1.8002896 1.8298473 1.8963902 1.9025311 1.9423522 1.9486501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1309.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 494.544 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.48000 0.40000 647 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526359 -3.5523629 -3.5444235 -3.5441581 -3.5417782 -3.5417169 -2.9729411 -2.9729291 -2.1770833 -2.1770698 -2.1768085 -2.1767994 -2.1760200 -2.1760165 -2.1758123 -2.1758080 -2.1746936 -2.1746921 -0.3797236 -0.3766614 0.0286604 0.0314517 0.1311033 0.1355918 0.1908399 0.1971026 0.2202668 0.2224474 0.2460241 0.2484545 0.3078169 0.3130083 0.3431390 0.3500044 0.4391263 0.4443946 0.6641051 0.6834937 0.8155642 0.8295303 0.8730516 0.8957012 1.0043742 1.0255119 1.1548904 1.1624807 1.3151304 1.3182479 1.4287161 1.4483729 1.5280974 1.5589785 1.5932486 1.6130624 1.6722391 1.6772611 1.7744392 1.7883605 1.8165809 1.8335895 1.8793018 1.8965921 1.9353901 1.9487068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1296.170 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.790 371.897 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.32000 0.48000 0.46667 648 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526357 -3.5523635 -3.5444229 -3.5441576 -3.5417778 -3.5417170 -2.9729411 -2.9729291 -2.1770807 -2.1770723 -2.1768119 -2.1767976 -2.1760145 -2.1760062 -2.1757991 -2.1757963 -2.1746963 -2.1746926 -0.3796103 -0.3767448 0.0294598 0.0324736 0.1287694 0.1329614 0.1913976 0.1977272 0.2202581 0.2224143 0.2461260 0.2484269 0.3078134 0.3129876 0.3424871 0.3496698 0.4414537 0.4475246 0.6655942 0.6879496 0.8086988 0.8218375 0.8912832 0.9134945 0.9778201 0.9974733 1.1543170 1.1602306 1.3177595 1.3197096 1.4597251 1.4730866 1.5258965 1.5597408 1.5911518 1.6150191 1.6614880 1.6681797 1.7814503 1.7906724 1.8210906 1.8312634 1.8784175 1.8895809 1.9510735 1.9683769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 592 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 592 128 allocate hpanel 0.6 MB dimensions 592 128 allocate spanelus 0.6 MB dimensions 592 128 allocate slen 0.6 MB dimensions 592 128 allocate x2 0.6 MB dimensions 592 128 allocate legendre 7.5 MB dimensions 592 13 128 allocate al,bl (row) 0.2 MB dimensions 592 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 592 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2305.274 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1152.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 234.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 560.742 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.4 K= 0.36000 0.36000 0.00000 649 MATRIX SIZE 592 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5531090 -3.5516438 -3.5451152 -3.5436872 -3.5419116 -3.5415831 -2.9729711 -2.9729045 -2.1770872 -2.1770453 -2.1767799 -2.1767485 -2.1759824 -2.1759805 -2.1757877 -2.1757865 -2.1746700 -2.1746666 -0.3942592 -0.3696057 0.0267879 0.0327554 0.1412196 0.1646599 0.1726703 0.2024177 0.2219287 0.2219797 0.2340503 0.2568767 0.3008077 0.3198924 0.3617738 0.3762134 0.4052615 0.4097134 0.6608370 0.6921063 0.7340915 0.7654463 1.0205222 1.0238286 1.1016407 1.1047973 1.1744450 1.1794501 1.2026628 1.2640474 1.2798452 1.3910885 1.4061316 1.5556496 1.5720131 1.5746407 1.5824413 1.6065607 1.7445801 1.7636596 1.7984496 1.8656606 1.8740555 1.8901853 1.9679680 1.9894898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 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) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2328.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 952.657 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.300 214.959 Mflops Seclr4(Backtransform (CPU)) : 0.010 564.538 Mflops TIME HAMILT (CPU) = 0.2, HNS = 2.2, HORB = 0.0, DIAG = 1.6 K= 0.36000 0.36000 0.06667 650 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531112 -3.5516438 -3.5451152 -3.5436872 -3.5419123 -3.5415825 -2.9729710 -2.9729045 -2.1770891 -2.1770583 -2.1767906 -2.1767582 -2.1760045 -2.1759847 -2.1757986 -2.1757825 -2.1746684 -2.1746569 -0.3940985 -0.3697826 0.0269821 0.0334003 0.1392425 0.1658328 0.1712001 0.2025933 0.2218396 0.2221933 0.2344438 0.2568454 0.3007654 0.3198925 0.3597409 0.3762359 0.4070313 0.4115914 0.6646609 0.6892447 0.7293973 0.7768238 0.9746605 1.0580201 1.0904135 1.1215155 1.1592407 1.1734303 1.2107727 1.2626985 1.2907506 1.3895550 1.4011237 1.5534950 1.5745598 1.5767427 1.6035700 1.6064725 1.7474203 1.7616779 1.8050729 1.8676947 1.8764546 1.8839461 1.9653800 1.9879202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1063.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 305.055 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.9, HORB = 0.0, DIAG = 1.2 K= 0.36000 0.36000 0.13333 651 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531115 -3.5516439 -3.5451171 -3.5436869 -3.5419111 -3.5415835 -2.9729709 -2.9729046 -2.1770904 -2.1770610 -2.1768023 -2.1767734 -2.1760027 -2.1759977 -2.1758101 -2.1757852 -2.1746826 -2.1746590 -0.3936312 -0.3702952 0.0275511 0.0352847 0.1344482 0.1670521 0.1683686 0.2030802 0.2219165 0.2225057 0.2354545 0.2567688 0.3006394 0.3199009 0.3548284 0.3763145 0.4111961 0.4170480 0.6759591 0.6802756 0.7269807 0.7994705 0.9297178 1.0362942 1.1203865 1.1258762 1.1345238 1.1732730 1.2187939 1.2604397 1.3190153 1.3551655 1.4218162 1.5472067 1.5849876 1.5854799 1.6062595 1.6506000 1.7557969 1.7560817 1.8233633 1.8587266 1.8797384 1.8836489 1.9583156 1.9839114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 925.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 207.081 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.6 K= 0.36000 0.36000 0.20000 652 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531116 -3.5516438 -3.5451171 -3.5436869 -3.5419112 -3.5415834 -2.9729707 -2.9729048 -2.1770899 -2.1770621 -2.1768031 -2.1767741 -2.1760074 -2.1759947 -2.1758141 -2.1757890 -2.1746828 -2.1746556 -0.3929028 -0.3710897 0.0284269 0.0382410 0.1285261 0.1609237 0.1709787 0.2037384 0.2222050 0.2228559 0.2368012 0.2566006 0.3004478 0.3198990 0.3490709 0.3764491 0.4159143 0.4254674 0.6676477 0.6942067 0.7311582 0.8257737 0.8892298 1.0044424 1.0743866 1.1342426 1.1482800 1.1990469 1.2245087 1.2586949 1.3159223 1.3625989 1.4385469 1.5378550 1.5975293 1.6068425 1.6104862 1.7071183 1.7473498 1.7684689 1.8278348 1.8502821 1.8883692 1.8951385 1.9480852 1.9797373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1085.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.280 226.127 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 1.5 K= 0.36000 0.36000 0.26667 653 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531118 -3.5516441 -3.5451172 -3.5436869 -3.5419113 -3.5415849 -2.9729705 -2.9729050 -2.1770922 -2.1770625 -2.1768103 -2.1767791 -2.1760163 -2.1760026 -2.1758345 -2.1758016 -2.1747000 -2.1746622 -0.3919956 -0.3720733 0.0294964 0.0419539 0.1226028 0.1537501 0.1731184 0.2044065 0.2226174 0.2232574 0.2381675 0.2563417 0.3002072 0.3198987 0.3437595 0.3766242 0.4200797 0.4358321 0.6547360 0.7185534 0.7396011 0.8492400 0.8579777 0.9752402 1.0260236 1.1232906 1.1503457 1.2293523 1.2351443 1.2572749 1.2996275 1.4068715 1.4462542 1.5273036 1.6034409 1.6179958 1.6494104 1.7284613 1.7685414 1.7832454 1.7933017 1.8827317 1.8929149 1.9083221 1.9363095 1.9805019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1142.536 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 413.489 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.476 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.36000 0.33333 654 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531119 -3.5516443 -3.5451172 -3.5436865 -3.5419118 -3.5415851 -2.9729703 -2.9729051 -2.1770997 -2.1770583 -2.1768080 -2.1767768 -2.1760116 -2.1759954 -2.1758323 -2.1757921 -2.1747006 -2.1746714 -0.3910358 -0.3731058 0.0305938 0.0459127 0.1174410 0.1466282 0.1746686 0.2049599 0.2229713 0.2237754 0.2393473 0.2560245 0.2999548 0.3199113 0.3395373 0.3768085 0.4232726 0.4466444 0.6433143 0.7477642 0.7502063 0.8257425 0.8760743 0.9558359 0.9782261 1.0998688 1.1544080 1.2327171 1.2338394 1.2557593 1.3323929 1.4480319 1.4505945 1.5174703 1.6036089 1.6363394 1.6951200 1.7010052 1.7678760 1.7989358 1.8161969 1.8849627 1.9062591 1.9229657 1.9280825 1.9791730 1.9944314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1257.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 425.567 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.36000 0.40000 655 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531114 -3.5516438 -3.5451163 -3.5436866 -3.5419115 -3.5415845 -2.9729702 -2.9729052 -2.1770950 -2.1770540 -2.1768059 -2.1767750 -2.1759934 -2.1759860 -2.1758215 -2.1757907 -2.1746895 -2.1746636 -0.3902012 -0.3739963 0.0315093 0.0493741 0.1136274 0.1407800 0.1756619 0.2053418 0.2231828 0.2243084 0.2401971 0.2557370 0.2997474 0.3199118 0.3366737 0.3769641 0.4253834 0.4559099 0.6345550 0.7605218 0.7796281 0.8067584 0.8826411 0.9338306 0.9581118 1.0708345 1.1586089 1.2193836 1.2378372 1.2540072 1.3819649 1.4476468 1.4850118 1.5099098 1.6041050 1.6403762 1.6815696 1.7370450 1.7530514 1.8178967 1.8188905 1.8835170 1.9007956 1.9168050 1.9667515 1.9870131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.910 316.484 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.36000 0.36000 0.46667 656 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531114 -3.5516425 -3.5451170 -3.5436866 -3.5419116 -3.5415845 -2.9729701 -2.9729053 -2.1770974 -2.1770639 -2.1768002 -2.1767687 -2.1759996 -2.1759798 -2.1758373 -2.1758001 -2.1747073 -2.1746946 -0.3897036 -0.3745250 0.0320348 0.0514455 0.1115977 0.1374296 0.1761395 0.2055277 0.2232798 0.2246497 0.2406328 0.2555594 0.2996265 0.3199094 0.3352323 0.3770495 0.4264288 0.4613731 0.6296795 0.7669437 0.7976127 0.8071571 0.8781840 0.9000145 0.9753975 1.0450505 1.1614797 1.2114367 1.2405571 1.2524951 1.4209783 1.4470877 1.4992856 1.5058037 1.6073097 1.6191078 1.6947682 1.7412355 1.7612394 1.7981218 1.8462848 1.8775405 1.8789867 1.9293260 1.9849372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 227.430 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.4, HNS = 2.6, HORB = 0.0, DIAG = 1.5 K= 0.36000 0.40000 0.00000 657 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531217 -3.5520558 -3.5447230 -3.5436876 -3.5418670 -3.5416278 -2.9729590 -2.9729107 -2.1770733 -2.1770542 -2.1768025 -2.1767659 -2.1760199 -2.1760006 -2.1758057 -2.1757867 -2.1746820 -2.1746741 -0.3868527 -0.3685402 0.0214024 0.0251550 0.1534454 0.1697300 0.1742975 0.2021593 0.2178638 0.2234936 0.2311702 0.2513051 0.3006979 0.3203188 0.3537494 0.3627193 0.4050381 0.4076095 0.6582552 0.6830840 0.7229161 0.7446310 1.0367755 1.0378368 1.1168662 1.1204702 1.1670810 1.2097284 1.2139648 1.2446245 1.3093043 1.3877601 1.4223374 1.5664911 1.5730189 1.5832693 1.5987907 1.6115342 1.7245534 1.7721822 1.8224717 1.8345007 1.8721808 1.9109870 1.9684361 1.9754236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1008.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 252.034 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.4 K= 0.36000 0.40000 0.06667 658 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531205 -3.5520555 -3.5447236 -3.5436875 -3.5418662 -3.5416264 -2.9729589 -2.9729107 -2.1770757 -2.1770547 -2.1768089 -2.1767608 -2.1760109 -2.1760004 -2.1757983 -2.1757958 -2.1746674 -2.1746568 -0.3867292 -0.3686687 0.0216900 0.0257810 0.1507038 0.1708188 0.1732272 0.2024663 0.2178759 0.2236420 0.2315582 0.2512666 0.3006271 0.3203079 0.3520924 0.3626911 0.4067443 0.4094182 0.6614963 0.6801057 0.7199141 0.7554048 0.9917541 1.0588034 1.1144701 1.1394388 1.1590668 1.1875587 1.2297307 1.2526450 1.3135588 1.3752898 1.4301452 1.5742608 1.5799145 1.5875448 1.6011777 1.6130219 1.7250945 1.7701162 1.8242175 1.8387905 1.8720303 1.9132355 1.9641966 1.9758174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1125.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 300.136 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.2 K= 0.36000 0.40000 0.13333 659 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531218 -3.5520555 -3.5447236 -3.5436874 -3.5418651 -3.5416272 -2.9729588 -2.9729107 -2.1770789 -2.1770552 -2.1768080 -2.1767623 -2.1760181 -2.1760031 -2.1758105 -2.1758035 -2.1746830 -2.1746628 -0.3863716 -0.3690436 0.0225224 0.0276039 0.1446211 0.1674267 0.1751201 0.2032434 0.2179366 0.2240004 0.2325470 0.2511321 0.3004290 0.3202818 0.3480886 0.3625814 0.4108867 0.4145940 0.6697172 0.6734992 0.7207989 0.7766804 0.9465586 1.0316577 1.1203852 1.1515582 1.1607375 1.1745416 1.2378372 1.2696151 1.3266754 1.3515012 1.4477487 1.5739567 1.5863702 1.6085833 1.6135334 1.6326411 1.7273198 1.7647170 1.8256634 1.8465909 1.8780613 1.9181368 1.9534292 1.9765523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 920.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.370 206.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.36000 0.40000 0.20000 660 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531219 -3.5520553 -3.5447236 -3.5436868 -3.5418650 -3.5416273 -2.9729587 -2.9729108 -2.1770766 -2.1770531 -2.1768061 -2.1767602 -2.1760072 -2.1759993 -2.1758126 -2.1757950 -2.1746829 -2.1746580 -0.3858143 -0.3696257 0.0238130 0.0304529 0.1374835 0.1608165 0.1778799 0.2042309 0.2181357 0.2244207 0.2338536 0.2509038 0.3001228 0.3202502 0.3433541 0.3624070 0.4158106 0.4224083 0.6621851 0.6866508 0.7283896 0.8019505 0.9050469 0.9966493 1.0762359 1.1439157 1.1686342 1.2121319 1.2413495 1.2821330 1.3238566 1.3623943 1.4635329 1.5659680 1.6056100 1.6189121 1.6231769 1.6868984 1.7310995 1.7573507 1.8154813 1.8566775 1.8976058 1.9198891 1.9400257 1.9804755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1251.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.850 333.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.36000 0.40000 0.26667 661 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531220 -3.5520554 -3.5447243 -3.5436869 -3.5418648 -3.5416281 -2.9729585 -2.9729110 -2.1770796 -2.1770524 -2.1768070 -2.1767659 -2.1760015 -2.1759987 -2.1758167 -2.1757899 -2.1746870 -2.1746519 -0.3851209 -0.3703479 0.0253978 0.0340112 0.1304448 0.1531752 0.1800011 0.2052072 0.2185192 0.2247572 0.2351690 0.2506076 0.2997425 0.3202156 0.3390080 0.3622122 0.4203364 0.4316933 0.6538322 0.7055971 0.7417398 0.8285588 0.8690945 0.9637226 1.0291388 1.1167036 1.1744569 1.2332426 1.2619212 1.2875283 1.3205656 1.4028525 1.4721009 1.5562544 1.6131874 1.6366470 1.6524899 1.7263769 1.7451127 1.7545275 1.7970088 1.8674763 1.9102561 1.9188562 1.9373165 1.9843283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1131.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 341.146 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.36000 0.40000 0.33333 662 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531216 -3.5520554 -3.5447247 -3.5436865 -3.5418657 -3.5416285 -2.9729584 -2.9729111 -2.1770784 -2.1770518 -2.1768114 -2.1767785 -2.1760070 -2.1759884 -2.1758268 -2.1757854 -2.1746972 -2.1746687 -0.3843876 -0.3711084 0.0270329 0.0377783 0.1243105 0.1457199 0.1814512 0.2060208 0.2190583 0.2249351 0.2362883 0.2502887 0.2993579 0.3201877 0.3355967 0.3620351 0.4239015 0.4409370 0.6476418 0.7253235 0.7608835 0.8370202 0.8560826 0.9377652 0.9837684 1.0831202 1.1793382 1.2303865 1.2755132 1.2896192 1.3534216 1.4461091 1.4760197 1.5468013 1.6144416 1.6553766 1.6917015 1.7027362 1.7589328 1.7841901 1.7998582 1.8669319 1.8943020 1.9181518 1.9563192 1.9702551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1276.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 391.138 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.36000 0.40000 0.40000 663 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531216 -3.5520552 -3.5447244 -3.5436869 -3.5418657 -3.5416284 -2.9729583 -2.9729112 -2.1770853 -2.1770605 -2.1768108 -2.1767871 -2.1760118 -2.1760038 -2.1758276 -2.1757954 -2.1746921 -2.1746813 -0.3837506 -0.3717666 0.0284071 0.0410416 0.1197604 0.1396860 0.1823388 0.2065835 0.2196244 0.2249631 0.2370927 0.2500195 0.2990328 0.3201613 0.3333095 0.3619036 0.4263013 0.4484675 0.6438475 0.7419366 0.7839837 0.8187787 0.8670766 0.9241502 0.9492823 1.0479118 1.1833584 1.2258593 1.2774006 1.2891100 1.4019824 1.4738763 1.4861719 1.5397043 1.6154855 1.6624469 1.6768988 1.7215947 1.7623901 1.7916835 1.8229208 1.8690690 1.8757737 1.9099598 1.9631983 1.9995258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1070.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 112.238 Mflops Seclr4(Backtransform (CPU)) : 0.160 36.966 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 3.1 K= 0.36000 0.40000 0.46667 664 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531220 -3.5520569 -3.5447247 -3.5436877 -3.5418668 -3.5416292 -2.9729582 -2.9729112 -2.1770910 -2.1770738 -2.1768197 -2.1768060 -2.1760350 -2.1760227 -2.1758273 -2.1758053 -2.1747138 -2.1747030 -0.3833709 -0.3721587 0.0291982 0.0429779 0.1173309 0.1362653 0.1827530 0.2068622 0.2199902 0.2249212 0.2375051 0.2498595 0.2988468 0.3201469 0.3321675 0.3618305 0.4274972 0.4527093 0.6421411 0.7518317 0.7964954 0.8190068 0.8629363 0.9041997 0.9530903 1.0188853 1.1858437 1.2227410 1.2783422 1.2880705 1.4405002 1.4761766 1.5008887 1.5374798 1.6186086 1.6338801 1.6918759 1.7298929 1.7513530 1.8106684 1.8338951 1.8512987 1.8831605 1.9007177 1.9827582 1.9940837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1206.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 445.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.9, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.44000 0.00000 665 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530551 -3.5524079 -3.5443874 -3.5437587 -3.5418193 -3.5416746 -2.9729474 -2.9729181 -2.1770633 -2.1770539 -2.1768059 -2.1767702 -2.1760265 -2.1760108 -2.1758107 -2.1758008 -2.1746814 -2.1746732 -0.3802754 -0.3689786 0.0174330 0.0194200 0.1650438 0.1729782 0.1759119 0.1974286 0.2170103 0.2235817 0.2325629 0.2462878 0.3029332 0.3192885 0.3475842 0.3507629 0.4051906 0.4064665 0.6600033 0.6761352 0.7156836 0.7281724 1.0484344 1.0517039 1.1240032 1.1268343 1.1659029 1.2149745 1.2235158 1.2375806 1.3409757 1.3738322 1.4636829 1.5584816 1.5724738 1.5940937 1.6134892 1.6213441 1.6858639 1.7604731 1.8106743 1.8296729 1.9077361 1.9362612 1.9743239 1.9769736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1131.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 440.865 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.44000 0.06667 666 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530550 -3.5524077 -3.5443874 -3.5437592 -3.5418186 -3.5416738 -2.9729473 -2.9729181 -2.1770654 -2.1770522 -2.1768116 -2.1767753 -2.1760223 -2.1760052 -2.1758106 -2.1757946 -2.1746676 -2.1746665 -0.3801961 -0.3690552 0.0177980 0.0199966 0.1610905 0.1721303 0.1774388 0.1982071 0.2169965 0.2237049 0.2328150 0.2462383 0.3028674 0.3192614 0.3462976 0.3506144 0.4068835 0.4082318 0.6618017 0.6734342 0.7153566 0.7376320 1.0090931 1.0531924 1.1311960 1.1487848 1.1595179 1.2038910 1.2276521 1.2434735 1.3444066 1.3689731 1.4694183 1.5691945 1.5780018 1.5946664 1.6144697 1.6259992 1.6849634 1.7586521 1.8099238 1.8327433 1.9107176 1.9360920 1.9689354 1.9800975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1519.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 388.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.44000 0.13333 667 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530540 -3.5524077 -3.5443874 -3.5437589 -3.5418172 -3.5416728 -2.9729473 -2.9729181 -2.1770674 -2.1770525 -2.1768098 -2.1767688 -2.1760162 -2.1760023 -2.1758037 -2.1757989 -2.1746659 -2.1746635 -0.3799664 -0.3692797 0.0188614 0.0216731 0.1538247 0.1669358 0.1811393 0.1999428 0.2169617 0.2240145 0.2334851 0.2460946 0.3026776 0.3191998 0.3432266 0.3500964 0.4111855 0.4131796 0.6653127 0.6693776 0.7212421 0.7567662 0.9645350 1.0190427 1.1254744 1.1546550 1.1824062 1.1914752 1.2414398 1.2541960 1.3507413 1.3623487 1.4825952 1.5788760 1.5931221 1.6117459 1.6217577 1.6381802 1.6832183 1.7544864 1.8068183 1.8405931 1.9192213 1.9338411 1.9592481 1.9836405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1336.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 467.426 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.44000 0.20000 668 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530549 -3.5524080 -3.5443870 -3.5437588 -3.5418174 -3.5416731 -2.9729472 -2.9729182 -2.1770707 -2.1770579 -2.1768146 -2.1767773 -2.1760220 -2.1760048 -2.1758124 -2.1757969 -2.1746802 -2.1746553 -0.3796093 -0.3696290 0.0205097 0.0242796 0.1457992 0.1596227 0.1842584 0.2018449 0.2169440 0.2243660 0.2343891 0.2458704 0.3023792 0.3191152 0.3396163 0.3493415 0.4165369 0.4203693 0.6606970 0.6773242 0.7342367 0.7803321 0.9226130 0.9806317 1.0862895 1.1330025 1.1909493 1.2268284 1.2445348 1.2853421 1.3492150 1.3726179 1.4946068 1.5784238 1.6127095 1.6266310 1.6414646 1.6719089 1.6846382 1.7502805 1.7987544 1.8522093 1.9188020 1.9344680 1.9495474 1.9852457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1063.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 223.387 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.5 K= 0.36000 0.44000 0.26667 669 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530547 -3.5524079 -3.5443873 -3.5437587 -3.5418172 -3.5416737 -2.9729471 -2.9729182 -2.1770698 -2.1770548 -2.1768066 -2.1767750 -2.1760077 -2.1759948 -2.1758192 -2.1757877 -2.1746827 -2.1746532 -0.3791658 -0.3700639 0.0225417 0.0275175 0.1379613 0.1515897 0.1865234 0.2035692 0.2169796 0.2246398 0.2353288 0.2456183 0.3020141 0.3190295 0.3363080 0.3485569 0.4217012 0.4285112 0.6571637 0.6895570 0.7528178 0.8062191 0.8855110 0.9447255 1.0421973 1.0993690 1.1939150 1.2290642 1.2854554 1.3078785 1.3519197 1.3997913 1.5020593 1.5720654 1.6339060 1.6407058 1.6570068 1.6870157 1.7280589 1.7482431 1.7857225 1.8673336 1.8947846 1.9293269 1.9521804 1.9799714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1023.437 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.360 210.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.0, HORB = 0.0, DIAG = 1.6 K= 0.36000 0.44000 0.33333 670 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530550 -3.5524071 -3.5443874 -3.5437585 -3.5418173 -3.5416745 -2.9729470 -2.9729183 -2.1770713 -2.1770541 -2.1768043 -2.1767742 -2.1760190 -2.1759941 -2.1758216 -2.1757986 -2.1746920 -2.1746716 -0.3786980 -0.3705237 0.0246475 0.0309162 0.1311066 0.1439894 0.1880490 0.2049689 0.2170803 0.2247714 0.2361567 0.2453775 0.3016436 0.3189558 0.3337180 0.3478765 0.4259128 0.4361988 0.6562890 0.7038076 0.7751793 0.8304875 0.8563032 0.9153789 0.9989076 1.0613626 1.1969201 1.2260813 1.3098804 1.3188200 1.3779097 1.4380058 1.5070140 1.5646460 1.6400518 1.6539929 1.6700083 1.6964670 1.7503008 1.7777607 1.7820020 1.8630740 1.8816415 1.9137901 1.9476424 1.9778041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1224.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 506.549 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.44000 0.40000 671 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530551 -3.5524088 -3.5443879 -3.5437589 -3.5418188 -3.5416744 -2.9729469 -2.9729183 -2.1770769 -2.1770644 -2.1768134 -2.1767936 -2.1760287 -2.1760144 -2.1758311 -2.1757965 -2.1746956 -2.1746852 -0.3782922 -0.3709233 0.0264236 0.0338313 0.1259875 0.1379681 0.1889772 0.2059558 0.2172019 0.2247826 0.2367596 0.2451927 0.3013348 0.3189078 0.3319836 0.3473804 0.4288177 0.4421384 0.6574050 0.7177338 0.7963238 0.8333597 0.8501166 0.9017274 0.9613919 1.0238413 1.1995096 1.2236776 1.3153691 1.3217255 1.4222502 1.4743703 1.5105574 1.5595443 1.6387507 1.6631902 1.6679091 1.6897937 1.7642605 1.7851624 1.8168171 1.8505748 1.8717649 1.9094315 1.9445613 1.9823578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1129.333 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.490 86.291 Mflops Seclr4(Backtransform (CPU)) : 0.010 593.410 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.7 K= 0.36000 0.44000 0.46667 672 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530557 -3.5524095 -3.5443879 -3.5437591 -3.5418198 -3.5416755 -2.9729469 -2.9729184 -2.1770827 -2.1770694 -2.1768202 -2.1768013 -2.1760615 -2.1760350 -2.1758178 -2.1758122 -2.1747138 -2.1747103 -0.3780507 -0.3711622 0.0274532 0.0355462 0.1232412 0.1346028 0.1894140 0.2064638 0.2172937 0.2247529 0.2370718 0.2450906 0.3011609 0.3188808 0.3311223 0.3471213 0.4302832 0.4453695 0.6588205 0.7271270 0.8026796 0.8380193 0.8463934 0.9036022 0.9424311 0.9942375 1.2011109 1.2222503 1.3170761 1.3214926 1.4585584 1.4957851 1.5096307 1.5600388 1.6347198 1.6472220 1.6761018 1.6863769 1.7557771 1.8012872 1.8402481 1.8488096 1.8693904 1.8912706 1.9612838 1.9921093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1159.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 445.149 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.48000 0.00000 673 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5529123 -3.5526948 -3.5441126 -3.5439012 -3.5417708 -3.5417226 -2.9729365 -2.9729267 -2.1770608 -2.1770589 -2.1768219 -2.1767830 -2.1760168 -2.1760154 -2.1758196 -2.1758152 -2.1746889 -2.1746761 -0.3749228 -0.3711023 0.0155286 0.0161402 0.1730275 0.1742570 0.1799662 0.1889641 0.2192220 0.2218949 0.2364798 0.2413796 0.3082214 0.3149421 0.3438923 0.3441649 0.4054598 0.4058407 0.6645386 0.6701751 0.7134491 0.7174632 1.0569750 1.0588278 1.1251087 1.1264719 1.1765252 1.1948060 1.2335705 1.2423648 1.3592836 1.3667218 1.5133856 1.5513484 1.5726371 1.5859553 1.6107313 1.6157112 1.6876671 1.7200535 1.8216708 1.8298228 1.9397614 1.9456747 1.9792522 1.9831717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1218.090 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 479.249 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.48000 0.06667 674 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529123 -3.5526952 -3.5441125 -3.5439016 -3.5417701 -3.5417218 -2.9729365 -2.9729267 -2.1770661 -2.1770642 -2.1768207 -2.1767867 -2.1760239 -2.1760189 -2.1758084 -2.1758055 -2.1746805 -2.1746686 -0.3748929 -0.3711254 0.0159690 0.0166527 0.1684427 0.1715854 0.1830297 0.1906372 0.2192406 0.2219741 0.2365722 0.2413626 0.3081846 0.3149234 0.3429733 0.3437532 0.4071735 0.4075784 0.6643908 0.6683525 0.7167734 0.7244211 1.0260884 1.0414997 1.1399751 1.1465954 1.1764993 1.1996180 1.2251632 1.2392961 1.3627544 1.3686126 1.5183522 1.5606183 1.5755030 1.5870402 1.6133295 1.6209422 1.6865591 1.7187465 1.8214982 1.8311297 1.9408637 1.9453551 1.9761578 1.9826641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1336.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 380.173 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.48000 0.13333 675 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529115 -3.5526950 -3.5441121 -3.5439013 -3.5417687 -3.5417204 -2.9729365 -2.9729267 -2.1770612 -2.1770598 -2.1768141 -2.1767859 -2.1760122 -2.1760061 -2.1758006 -2.1757972 -2.1746695 -2.1746574 -0.3748066 -0.3711931 0.0172474 0.0181396 0.1608375 0.1650366 0.1870844 0.1936437 0.2192831 0.2221707 0.2368284 0.2413222 0.3080847 0.3148754 0.3408555 0.3425046 0.4116807 0.4123056 0.6642761 0.6659864 0.7281287 0.7403256 0.9832577 1.0019486 1.1346529 1.1453051 1.2062398 1.2126144 1.2291983 1.2327121 1.3685854 1.3728799 1.5285023 1.5770121 1.5854138 1.5973869 1.6242284 1.6343268 1.6842482 1.7160375 1.8205631 1.8347373 1.9403524 1.9453624 1.9683533 1.9798714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1764.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1058.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 427.694 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.7, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.48000 0.20000 676 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529107 -3.5526949 -3.5441119 -3.5439014 -3.5417688 -3.5417202 -2.9729364 -2.9729267 -2.1770612 -2.1770563 -2.1767985 -2.1767804 -2.1759997 -2.1759977 -2.1758050 -2.1757906 -2.1746638 -2.1746567 -0.3746740 -0.3713001 0.0192323 0.0204474 0.1524681 0.1570117 0.1903075 0.1964041 0.2193068 0.2223815 0.2371987 0.2412733 0.3079216 0.3147985 0.3383036 0.3408775 0.4176096 0.4188573 0.6631029 0.6689310 0.7458056 0.7614408 0.9415759 0.9613316 1.1009716 1.1173328 1.2094423 1.2238650 1.2561317 1.2731667 1.3720928 1.3802661 1.5363930 1.5798380 1.6049094 1.6158695 1.6487448 1.6556230 1.6864871 1.7155004 1.8173457 1.8400145 1.9293558 1.9450470 1.9576371 1.9744542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1194.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 415.308 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.48000 0.26667 677 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529121 -3.5526942 -3.5441120 -3.5439011 -3.5417686 -3.5417207 -2.9729364 -2.9729267 -2.1770666 -2.1770607 -2.1768015 -2.1767861 -2.1760131 -2.1759999 -2.1758118 -2.1758071 -2.1746775 -2.1746680 -0.3745107 -0.3714346 0.0216817 0.0233002 0.1441921 0.1487066 0.1926880 0.1986299 0.2192907 0.2225089 0.2376208 0.2412435 0.3077157 0.3147149 0.3359149 0.3392861 0.4236160 0.4258864 0.6645289 0.6755085 0.7678237 0.7857857 0.9040281 0.9240681 1.0597943 1.0794408 1.2090919 1.2208183 1.3019086 1.3111995 1.3794500 1.3947712 1.5419007 1.5796979 1.6162362 1.6301697 1.6672562 1.6763364 1.7166958 1.7253599 1.8100521 1.8444097 1.9086191 1.9342381 1.9480785 1.9661018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1080.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 423.529 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.48000 0.33333 678 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529119 -3.5526954 -3.5441115 -3.5439008 -3.5417692 -3.5417216 -2.9729364 -2.9729267 -2.1770662 -2.1770598 -2.1767999 -2.1767904 -2.1760259 -2.1760002 -2.1758170 -2.1757987 -2.1746857 -2.1746733 -0.3743393 -0.3715781 0.0242267 0.0262776 0.1368463 0.1411246 0.1943566 0.2003137 0.2192362 0.2225388 0.2380167 0.2412413 0.3075036 0.3146387 0.3340085 0.3379744 0.4287389 0.4321699 0.6688408 0.6848334 0.7918364 0.8105719 0.8735479 0.8935875 1.0178568 1.0390368 1.2098031 1.2193567 1.3291909 1.3325194 1.4037445 1.4244169 1.5467133 1.5780659 1.6225890 1.6343132 1.6687953 1.6880686 1.7536255 1.7648585 1.7995821 1.8368048 1.8952117 1.9181548 1.9383369 1.9550633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1096.281 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 379.664 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.8, HORB = 0.0, DIAG = 1.0 K= 0.36000 0.48000 0.40000 679 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529122 -3.5526960 -3.5441117 -3.5439011 -3.5417705 -3.5417216 -2.9729363 -2.9729268 -2.1770717 -2.1770649 -2.1768037 -2.1767931 -2.1760242 -2.1760138 -2.1758142 -2.1757960 -2.1746924 -2.1746844 -0.3741918 -0.3717041 0.0263835 0.0288138 0.1312851 0.1352623 0.1954156 0.2014523 0.2191767 0.2225013 0.2383283 0.2412540 0.3073241 0.3145778 0.3327108 0.3370481 0.4323849 0.4368145 0.6746360 0.6949487 0.8109851 0.8270795 0.8575126 0.8785964 0.9795657 1.0007252 1.2107452 1.2186327 1.3372545 1.3395347 1.4430605 1.4615555 1.5496293 1.5761695 1.6260457 1.6346208 1.6663660 1.6799878 1.7790985 1.7897260 1.8101385 1.8274760 1.8891803 1.9050911 1.9360850 1.9518742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1309.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 251.463 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.36000 0.48000 0.46667 680 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529128 -3.5526961 -3.5441113 -3.5439013 -3.5417713 -3.5417230 -2.9729363 -2.9729268 -2.1770703 -2.1770664 -2.1767959 -2.1767952 -2.1760369 -2.1760347 -2.1758109 -2.1758108 -2.1747117 -2.1747084 -0.3741047 -0.3717801 0.0276384 0.0302955 0.1282694 0.1320367 0.1959322 0.2020340 0.2191375 0.2224569 0.2384952 0.2412649 0.3072243 0.3145420 0.3320574 0.3365745 0.4342555 0.4392654 0.6790281 0.7020917 0.8136323 0.8275157 0.8628632 0.8855284 0.9529639 0.9718725 1.2113880 1.2182942 1.3394271 1.3407389 1.4749270 1.4880005 1.5480874 1.5759651 1.6253958 1.6420393 1.6570520 1.6642737 1.7720068 1.7908961 1.8438518 1.8506713 1.8691119 1.8835972 1.9507590 1.9631827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1069.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 226.293 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.3, HNS = 2.7, HORB = 0.0, DIAG = 1.5 K= 0.40000 0.40000 0.00000 681 MATRIX SIZE 598 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5531960 -3.5524232 -3.5443745 -3.5436226 -3.5418333 -3.5416583 -2.9729494 -2.9729143 -2.1770593 -2.1770537 -2.1768043 -2.1767650 -2.1760414 -2.1760079 -2.1757905 -2.1757845 -2.1746777 -2.1746725 -0.3801417 -0.3665275 0.0160938 0.0184649 0.1650675 0.1736924 0.1755935 0.2064590 0.2157772 0.2243503 0.2244901 0.2456900 0.3004594 0.3212243 0.3456681 0.3499859 0.4041951 0.4057083 0.6520631 0.6727357 0.7122772 0.7264345 1.0480934 1.0521050 1.1305032 1.1430169 1.2046351 1.2071718 1.2107689 1.2749315 1.2950411 1.3680506 1.4502897 1.5558561 1.5874818 1.6077533 1.6129211 1.6134512 1.7289327 1.7794932 1.8372772 1.8511053 1.8583265 1.8946129 1.9393077 1.9658452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1764.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 920.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 225.823 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 1.5 K= 0.40000 0.40000 0.06667 682 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531976 -3.5524230 -3.5443752 -3.5436226 -3.5418325 -3.5416584 -2.9729494 -2.9729144 -2.1770648 -2.1770434 -2.1767992 -2.1767697 -2.1760199 -2.1760092 -2.1758065 -2.1757973 -2.1746652 -2.1746522 -0.3800495 -0.3666238 0.0164821 0.0191117 0.1608260 0.1737673 0.1766510 0.2066123 0.2157761 0.2245234 0.2250429 0.2456338 0.3003081 0.3212243 0.3443263 0.3497874 0.4057697 0.4074566 0.6556577 0.6701213 0.7102838 0.7360453 1.0077953 1.0618251 1.1390928 1.1606186 1.1675223 1.1984113 1.2390183 1.2840098 1.2981612 1.3607770 1.4568612 1.5700964 1.5890156 1.6081184 1.6127549 1.6170712 1.7282856 1.7766477 1.8351943 1.8546376 1.8606985 1.9005080 1.9382344 1.9650872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1418.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 480.850 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.13333 683 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531978 -3.5524230 -3.5443753 -3.5436226 -3.5418315 -3.5416586 -2.9729493 -2.9729144 -2.1770667 -2.1770426 -2.1767998 -2.1767698 -2.1760218 -2.1760118 -2.1758113 -2.1758086 -2.1746755 -2.1746530 -0.3797810 -0.3669046 0.0176140 0.0209994 0.1531921 0.1687254 0.1806771 0.2070478 0.2157876 0.2249802 0.2264138 0.2454655 0.2998819 0.3212231 0.3410560 0.3492611 0.4097014 0.4123651 0.6642423 0.6663252 0.7118237 0.7552778 0.9629334 1.0337543 1.1196832 1.1647416 1.1827301 1.1935676 1.2560414 1.3053812 1.3090091 1.3469098 1.4733063 1.5963068 1.5967616 1.6114364 1.6141449 1.6311861 1.7276633 1.7688742 1.8294743 1.8627428 1.8665387 1.9173471 1.9348729 1.9640916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7021.496 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1316.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 346.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 566.440 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.40000 0.40000 0.20000 684 MATRIX SIZE 595 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531981 -3.5524227 -3.5443752 -3.5436217 -3.5418311 -3.5416589 -2.9729492 -2.9729145 -2.1770628 -2.1770397 -2.1767971 -2.1767650 -2.1760077 -2.1760059 -2.1758118 -2.1758018 -2.1746754 -2.1746653 -0.3793628 -0.3673408 0.0193709 0.0239527 0.1447872 0.1614880 0.1838011 0.2077096 0.2158812 0.2255215 0.2281013 0.2451952 0.2992387 0.3212395 0.3371870 0.3485637 0.4144983 0.4195180 0.6585291 0.6836711 0.7181431 0.7789378 0.9207228 0.9986963 1.0692518 1.1375146 1.2026285 1.2339209 1.2650649 1.3118384 1.3268373 1.3555535 1.4905432 1.6021310 1.6057929 1.6175854 1.6313888 1.6716586 1.7294416 1.7564235 1.8209550 1.8697382 1.8727295 1.9302393 1.9428659 1.9666326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 593 128 allocate hpanel 0.6 MB dimensions 593 128 allocate spanelus 0.6 MB dimensions 593 128 allocate slen 0.6 MB dimensions 593 128 allocate x2 0.6 MB dimensions 593 128 allocate legendre 7.5 MB dimensions 593 13 128 allocate al,bl (row) 0.2 MB dimensions 593 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 593 2 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) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1737.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 992.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.430 194.432 Mflops Seclr4(Backtransform (CPU)) : 0.010 571.430 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.7 K= 0.40000 0.40000 0.26667 685 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531977 -3.5524229 -3.5443743 -3.5436221 -3.5418311 -3.5416583 -2.9729491 -2.9729145 -2.1770656 -2.1770381 -2.1767974 -2.1767638 -2.1760046 -2.1759894 -2.1758170 -2.1757955 -2.1746746 -2.1746441 -0.3788417 -0.3678819 0.0215380 0.0276442 0.1365633 0.1532568 0.1859840 0.2084744 0.2161117 0.2259709 0.2297055 0.2448670 0.2984698 0.3212352 0.3337012 0.3478469 0.4189953 0.4276534 0.6549721 0.7069699 0.7278009 0.8051114 0.8831391 0.9654294 1.0187601 1.1007592 1.2106458 1.2709189 1.2745721 1.3152790 1.3324333 1.3988323 1.5013414 1.5997162 1.6022444 1.6475809 1.6510007 1.7251760 1.7353224 1.7369852 1.8121986 1.8662287 1.8754351 1.9299466 1.9731412 1.9789608 1.9875792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 972.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.260 226.293 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.40000 0.40000 0.33333 686 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531980 -3.5524226 -3.5443750 -3.5436221 -3.5418317 -3.5416597 -2.9729489 -2.9729146 -2.1770685 -2.1770546 -2.1767907 -2.1767816 -2.1760149 -2.1760104 -2.1758157 -2.1757849 -2.1746885 -2.1746685 -0.3782908 -0.3684525 0.0237898 0.0315548 0.1293403 0.1452868 0.1874036 0.2091672 0.2164943 0.2262258 0.2309881 0.2445346 0.2977135 0.3212399 0.3310202 0.3472133 0.4225692 0.4353710 0.6540713 0.7350088 0.7393134 0.8304944 0.8528324 0.9380760 0.9701657 1.0612479 1.2166909 1.2754800 1.2832140 1.3162033 1.3707563 1.4449134 1.5064464 1.5921882 1.6023057 1.6630554 1.6895128 1.7082084 1.7488981 1.7712238 1.8106517 1.8502601 1.8728691 1.9326322 1.9519697 1.9966206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1350.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 533.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.40000 0.40000 687 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531980 -3.5524243 -3.5443751 -3.5436222 -3.5418322 -3.5416599 -2.9729489 -2.9729147 -2.1770722 -2.1770565 -2.1768065 -2.1767818 -2.1760295 -2.1760018 -2.1758345 -2.1758012 -2.1746880 -2.1746772 -0.3778117 -0.3689474 0.0256971 0.0349462 0.1239138 0.1388772 0.1882504 0.2096644 0.2169174 0.2262975 0.2318778 0.2442700 0.2971176 0.3212372 0.3292682 0.3467526 0.4249981 0.4413612 0.6551435 0.7504715 0.7653827 0.8267128 0.8542215 0.9237267 0.9260967 1.0230023 1.2211651 1.2789887 1.2796424 1.3157673 1.4201209 1.4843367 1.5088187 1.5856763 1.6036578 1.6643000 1.6859303 1.7142597 1.7715460 1.7793530 1.8308056 1.8464532 1.8654326 1.9051070 1.9585835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1236.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 486.437 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.46667 688 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531980 -3.5524249 -3.5443762 -3.5436223 -3.5418336 -3.5416610 -2.9729488 -2.9729147 -2.1770777 -2.1770605 -2.1768070 -2.1768052 -2.1760684 -2.1760224 -2.1758178 -2.1758087 -2.1747123 -2.1747081 -0.3775257 -0.3692425 0.0268068 0.0369591 0.1209836 0.1352611 0.1886395 0.2099146 0.2172122 0.2262845 0.2323156 0.2441207 0.2967898 0.3212315 0.3284103 0.3465074 0.4262112 0.4446246 0.6565198 0.7577199 0.7907334 0.8151777 0.8600598 0.8939099 0.9288357 0.9930340 1.2237029 1.2765342 1.2810051 1.3151304 1.4582468 1.5055248 1.5098670 1.5818920 1.6077198 1.6375770 1.6947563 1.7227300 1.7504718 1.8189869 1.8408976 1.8505619 1.8618422 1.8814923 1.9725610 1.9843572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 756.056 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 186.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.1, HNS = 2.2, HORB = 0.0, DIAG = 1.9 K= 0.40000 0.44000 0.00000 689 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531957 -3.5527256 -3.5440888 -3.5436319 -3.5417985 -3.5416936 -2.9729404 -2.9729192 -2.1770513 -2.1770454 -2.1768147 -2.1767750 -2.1760326 -2.1760227 -2.1758220 -2.1758136 -2.1746811 -2.1746728 -0.3743710 -0.3659667 0.0121229 0.0133761 0.1754106 0.1759427 0.1773200 0.2040701 0.2170561 0.2237404 0.2243153 0.2411147 0.3022285 0.3207993 0.3383078 0.3392554 0.4039448 0.4047199 0.6506701 0.6645229 0.7052220 0.7128896 1.0580837 1.0627377 1.1396421 1.1542128 1.2088288 1.2102582 1.2320973 1.2555590 1.3253313 1.3550852 1.4857242 1.5530772 1.5906063 1.6034517 1.6215624 1.6242304 1.7217036 1.7843392 1.8097262 1.8502945 1.8807263 1.8964715 1.9435704 1.9804278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1336.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 475.216 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.44000 0.06667 690 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531948 -3.5527254 -3.5440883 -3.5436318 -3.5417977 -3.5416911 -2.9729404 -2.9729192 -2.1770556 -2.1770434 -2.1768144 -2.1767708 -2.1760336 -2.1760141 -2.1758033 -2.1757999 -2.1746695 -2.1746585 -0.3743132 -0.3660263 0.0125943 0.0140098 0.1687469 0.1744007 0.1820136 0.2044868 0.2170788 0.2239515 0.2247073 0.2410413 0.3020268 0.3207915 0.3378164 0.3383854 0.4055027 0.4064008 0.6537350 0.6629750 0.7049191 0.7206529 1.0237849 1.0597216 1.1531159 1.1635227 1.1783962 1.2146263 1.2461769 1.2656225 1.3295274 1.3550503 1.4910606 1.5635771 1.5922511 1.6034432 1.6225797 1.6283054 1.7196837 1.7818700 1.8092490 1.8527454 1.8812401 1.8989972 1.9461457 1.9792634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1425.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.010 282.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.40000 0.44000 0.13333 691 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531960 -3.5527255 -3.5440883 -3.5436316 -3.5417963 -3.5416918 -2.9729403 -2.9729192 -2.1770615 -2.1770480 -2.1768137 -2.1767780 -2.1760337 -2.1760167 -2.1758032 -2.1758016 -2.1746650 -2.1746528 -0.3741469 -0.3662009 0.0139626 0.0158498 0.1603418 0.1688231 0.1863882 0.2054631 0.2170943 0.2244740 0.2257137 0.2408234 0.3014384 0.3207735 0.3356879 0.3370789 0.4094378 0.4110123 0.6599193 0.6629912 0.7090187 0.7370403 0.9802036 1.0275781 1.1213826 1.1551179 1.2058427 1.2197165 1.2633496 1.2875475 1.3402474 1.3552393 1.5049268 1.5862033 1.6014839 1.6054188 1.6273579 1.6389898 1.7146113 1.7752986 1.8078769 1.8589282 1.8827013 1.9028160 1.9549161 1.9769080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 972.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.340 212.783 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.6 K= 0.40000 0.44000 0.20000 692 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531957 -3.5527255 -3.5440882 -3.5436316 -3.5417967 -3.5416918 -2.9729403 -2.9729192 -2.1770594 -2.1770468 -2.1768079 -2.1767776 -2.1760220 -2.1760152 -2.1758173 -2.1758031 -2.1746750 -2.1746502 -0.3738873 -0.3664723 0.0160892 0.0187233 0.1513122 0.1610544 0.1895507 0.2066409 0.2170397 0.2251090 0.2270338 0.2404960 0.3005647 0.3207365 0.3328503 0.3357673 0.4143925 0.4174866 0.6586676 0.6772465 0.7183022 0.7583596 0.9379557 0.9903388 1.0724821 1.1206937 1.2291229 1.2575919 1.2721718 1.3172710 1.3489803 1.3640434 1.5201925 1.5948124 1.6145729 1.6266680 1.6367810 1.6634885 1.7091475 1.7654125 1.8061368 1.8657790 1.8816224 1.9042813 1.9685399 1.9771416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3493.076 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1164.359 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 423.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 564.538 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.44000 0.26667 693 MATRIX SIZE 594 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531954 -3.5527250 -3.5440877 -3.5436312 -3.5417959 -3.5416915 -2.9729402 -2.9729193 -2.1770588 -2.1770477 -2.1767952 -2.1767838 -2.1760100 -2.1759988 -2.1758065 -2.1757865 -2.1746733 -2.1746490 -0.3735640 -0.3668090 0.0187232 0.0223066 0.1424197 0.1524206 0.1917465 0.2078509 0.2169293 0.2256424 0.2283477 0.2401295 0.2995531 0.3207043 0.3303222 0.3344795 0.4191649 0.4245274 0.6601367 0.6954927 0.7325136 0.7830240 0.8995532 0.9547056 1.0234294 1.0795300 1.2371348 1.2742187 1.3054156 1.3364694 1.3565297 1.3958142 1.5303635 1.5938588 1.6279741 1.6420687 1.6593773 1.7020915 1.7122882 1.7515761 1.8057444 1.8619154 1.8764028 1.9081661 1.9684629 1.9908365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1063.881 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 230.652 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.40000 0.44000 0.33333 694 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531959 -3.5527261 -3.5440879 -3.5436312 -3.5417964 -3.5416930 -2.9729401 -2.9729193 -2.1770593 -2.1770495 -2.1767884 -2.1767856 -2.1760276 -2.1760061 -2.1758173 -2.1757900 -2.1746761 -2.1746619 -0.3732222 -0.3671646 0.0214712 0.0260878 0.1345258 0.1441946 0.1932040 0.2089613 0.2167986 0.2259648 0.2294340 0.2397910 0.2985921 0.3206623 0.3284201 0.3333840 0.4230345 0.4308898 0.6644130 0.7149466 0.7518334 0.8090383 0.8670366 0.9236412 0.9769861 1.0375623 1.2425019 1.2764163 1.3242485 1.3430756 1.3900273 1.4394207 1.5360123 1.5915750 1.6313235 1.6515556 1.6836350 1.7112949 1.7404674 1.7568546 1.8090250 1.8371077 1.8750138 1.9126047 1.9582458 1.9918294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1188.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 438.661 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.6, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.44000 0.40000 695 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531962 -3.5527263 -3.5440872 -3.5436314 -3.5417980 -3.5416926 -2.9729401 -2.9729193 -2.1770609 -2.1770480 -2.1767858 -2.1767764 -2.1760298 -2.1760176 -2.1758032 -2.1757984 -2.1746882 -2.1746746 -0.3729248 -0.3674729 0.0238126 0.0293522 0.1285376 0.1376548 0.1940934 0.2098339 0.2167048 0.2260874 0.2301997 0.2395404 0.2978530 0.3206210 0.3272111 0.3326020 0.4256996 0.4356282 0.6701284 0.7319342 0.7751222 0.8303938 0.8446186 0.9008542 0.9374219 0.9984228 1.2461941 1.2773549 1.3263361 1.3446708 1.4373310 1.4800011 1.5391491 1.5903165 1.6307662 1.6510498 1.6893341 1.7015107 1.7627806 1.7857954 1.8170781 1.8246102 1.8703800 1.9036298 1.9566940 1.9887087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1276.952 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 419.482 Mflops Seclr4(Backtransform (CPU)) : 0.010 586.952 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.44000 0.46667 696 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531960 -3.5527268 -3.5440875 -3.5436309 -3.5417989 -3.5416942 -2.9729400 -2.9729194 -2.1770647 -2.1770460 -2.1767885 -2.1767713 -2.1760497 -2.1760291 -2.1758147 -2.1758083 -2.1747064 -2.1746991 -0.3727468 -0.3676572 0.0251802 0.0312815 0.1252818 0.1339927 0.1945183 0.2103138 0.2166599 0.2261049 0.2305844 0.2394123 0.2974543 0.3205974 0.3266123 0.3321979 0.4270379 0.4381360 0.6744496 0.7423576 0.7947554 0.8289260 0.8448674 0.8883485 0.9176418 0.9689529 1.2481800 1.2776262 1.3261905 1.3448387 1.4736679 1.5043566 1.5400081 1.5915163 1.6292374 1.6386996 1.6917306 1.6942151 1.7541956 1.8123163 1.8265404 1.8446570 1.8633268 1.8825567 1.9649005 1.9858540 1.9978806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1224.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 309.262 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 1.8, HORB = 0.0, DIAG = 1.2 K= 0.40000 0.48000 0.00000 697 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531154 -3.5529579 -3.5438664 -3.5437130 -3.5417632 -3.5417281 -2.9729323 -2.9729252 -2.1770498 -2.1770497 -2.1767962 -2.1767863 -2.1760390 -2.1760367 -2.1758198 -2.1758185 -2.1746763 -2.1746737 -0.3699228 -0.3670794 0.0101247 0.0105089 0.1768552 0.1768576 0.1867558 0.1961581 0.2193001 0.2216885 0.2300410 0.2362439 0.3074884 0.3154803 0.3332705 0.3348394 0.4039955 0.4042282 0.6530275 0.6579333 0.7024641 0.7048344 1.0653084 1.0674251 1.1465668 1.1527072 1.2181991 1.2229433 1.2347001 1.2347412 1.3447456 1.3507424 1.5268747 1.5541392 1.5884931 1.5917601 1.6161274 1.6176633 1.7303019 1.7565926 1.8234691 1.8474976 1.8894977 1.8943560 1.9698330 1.9852780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 981.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 257.143 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.7, HORB = 0.0, DIAG = 1.4 K= 0.40000 0.48000 0.06667 698 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531153 -3.5529577 -3.5438662 -3.5437129 -3.5417624 -3.5417272 -2.9729323 -2.9729252 -2.1770494 -2.1770444 -2.1767921 -2.1767805 -2.1760320 -2.1760212 -2.1758164 -2.1758071 -2.1746678 -2.1746634 -0.3699037 -0.3671001 0.0106628 0.0111023 0.1729022 0.1743012 0.1891219 0.1972071 0.2194753 0.2219028 0.2300927 0.2361770 0.3073015 0.3153857 0.3327431 0.3341483 0.4055628 0.4058445 0.6547891 0.6579761 0.7046637 0.7099752 1.0389053 1.0516034 1.1570324 1.1609242 1.1999972 1.2194735 1.2423545 1.2527360 1.3499007 1.3560419 1.5318333 1.5617129 1.5890524 1.5920717 1.6174423 1.6223811 1.7285813 1.7552527 1.8229792 1.8482869 1.8902816 1.8964405 1.9700124 1.9828366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3528.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1245.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 434.274 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.48000 0.13333 699 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531144 -3.5529573 -3.5438666 -3.5437128 -3.5417609 -3.5417256 -2.9729322 -2.9729252 -2.1770562 -2.1770422 -2.1768106 -2.1767757 -2.1760287 -2.1760104 -2.1757970 -2.1757937 -2.1746575 -2.1746512 -0.3698482 -0.3671604 0.0122269 0.0128271 0.1652115 0.1678243 0.1925626 0.1992775 0.2198796 0.2224437 0.2302559 0.2359974 0.3067579 0.3151105 0.3314069 0.3324355 0.4096625 0.4101757 0.6588604 0.6602789 0.7128922 0.7226187 0.9977751 1.0143953 1.1297896 1.1420925 1.2274531 1.2374309 1.2574591 1.2680863 1.3615756 1.3662403 1.5442366 1.5817221 1.5902667 1.5971398 1.6246486 1.6331914 1.7237951 1.7516266 1.8217549 1.8505494 1.8920231 1.9008642 1.9699391 1.9764460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1058.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 225.823 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.5 K= 0.40000 0.48000 0.20000 700 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531153 -3.5529568 -3.5438659 -3.5437133 -3.5417607 -3.5417261 -2.9729322 -2.9729252 -2.1770536 -2.1770499 -2.1767958 -2.1767924 -2.1760208 -2.1760139 -2.1757983 -2.1757926 -2.1746603 -2.1746549 -0.3697625 -0.3672549 0.0146607 0.0155140 0.1562652 0.1594263 0.1953250 0.2012873 0.2202663 0.2230593 0.2305581 0.2357573 0.3059396 0.3146770 0.3297816 0.3304261 0.4149819 0.4160276 0.6624164 0.6691025 0.7269289 0.7407814 0.9562371 0.9745215 1.0850094 1.1021072 1.2491420 1.2639646 1.2806038 1.3014387 1.3718241 1.3774115 1.5559637 1.5893501 1.6048322 1.6130229 1.6421999 1.6526263 1.7173117 1.7465168 1.8199076 1.8530887 1.8916300 1.9049002 1.9652979 1.9714219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.4 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2340.499 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1053.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.270 221.149 Mflops Seclr4(Backtransform (CPU)) : 0.010 566.440 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.7, HORB = 0.0, DIAG = 1.5 K= 0.40000 0.48000 0.26667 701 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531153 -3.5529579 -3.5438657 -3.5437130 -3.5417612 -3.5417257 -2.9729322 -2.9729252 -2.1770554 -2.1770436 -2.1767940 -2.1767881 -2.1760139 -2.1760059 -2.1758102 -2.1757994 -2.1746632 -2.1746449 -0.3696555 -0.3673722 0.0176794 0.0188543 0.1471673 0.1504734 0.1973751 0.2029762 0.2204588 0.2235511 0.2309712 0.2355466 0.3049950 0.3141423 0.3282771 0.3286699 0.4202915 0.4220975 0.6690240 0.6811496 0.7459621 0.7631181 0.9177213 0.9368073 1.0385245 1.0580654 1.2556871 1.2681289 1.3262350 1.3386792 1.3825042 1.3948059 1.5627322 1.5888518 1.6202342 1.6267896 1.6741356 1.6843182 1.7146933 1.7410264 1.8161889 1.8491552 1.8882529 1.9065343 1.9565808 1.9700788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 891.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.060 268.990 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.6, HORB = 0.0, DIAG = 1.3 K= 0.40000 0.48000 0.33333 702 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531156 -3.5529581 -3.5438660 -3.5437130 -3.5417616 -3.5417272 -2.9729321 -2.9729252 -2.1770578 -2.1770475 -2.1767922 -2.1767822 -2.1760321 -2.1760106 -2.1758044 -2.1758031 -2.1746749 -2.1746641 -0.3695421 -0.3674956 0.0208416 0.0223659 0.1389332 0.1421529 0.1988356 0.2043182 0.2204620 0.2238135 0.2314037 0.2354019 0.3040906 0.3135959 0.3270927 0.3273917 0.4247282 0.4273650 0.6782871 0.6952751 0.7687722 0.7880012 0.8844276 0.9037591 0.9939685 1.0147164 1.2594667 1.2704080 1.3511786 1.3572452 1.4114279 1.4290679 1.5669171 1.5877913 1.6298185 1.6338888 1.6908756 1.7050185 1.7419660 1.7475711 1.8086095 1.8290330 1.8885571 1.9040832 1.9541882 1.9686702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1542.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 488.136 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.8, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.48000 0.40000 703 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531159 -3.5529582 -3.5438660 -3.5437131 -3.5417630 -3.5417280 -2.9729321 -2.9729252 -2.1770543 -2.1770485 -2.1767858 -2.1767821 -2.1760329 -2.1760315 -2.1758045 -2.1758037 -2.1746914 -2.1746894 -0.3694433 -0.3676026 0.0235462 0.0253812 0.1326006 0.1356448 0.1997901 0.2052799 0.2203673 0.2238854 0.2317590 0.2353302 0.3033951 0.3131541 0.3262926 0.3266060 0.4278354 0.4311537 0.6883090 0.7091732 0.7925370 0.8118158 0.8596232 0.8790374 0.9548218 0.9754521 1.2619198 1.2717999 1.3566410 1.3622386 1.4542646 1.4696440 1.5690414 1.5866375 1.6351320 1.6379218 1.6827575 1.6992112 1.7703932 1.7880444 1.8004602 1.8113533 1.8867772 1.8976511 1.9598163 1.9710194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1454.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 484.816 Mflops Seclr4(Backtransform (CPU)) : 0.010 588.906 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.48000 0.46667 704 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531159 -3.5529582 -3.5438662 -3.5437132 -3.5417637 -3.5417286 -2.9729321 -2.9729252 -2.1770552 -2.1770494 -2.1767875 -2.1767835 -2.1760403 -2.1760392 -2.1758100 -2.1758094 -2.1747052 -2.1747040 -0.3693841 -0.3676664 0.0251312 0.0271552 0.1291276 0.1320373 0.2002670 0.2057886 0.2202862 0.2238774 0.2319565 0.2353080 0.3030168 0.3129047 0.3258916 0.3262352 0.4294177 0.4331148 0.6953732 0.7185823 0.8090926 0.8259198 0.8483332 0.8690314 0.9287692 0.9472280 1.2631917 1.2724701 1.3575198 1.3633145 1.4868309 1.4976475 1.5682897 1.5858963 1.6355064 1.6427440 1.6730648 1.6853447 1.7670790 1.7897855 1.8278735 1.8352268 1.8762104 1.8828147 1.9663279 1.9776744 1.9978569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1454.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 493.033 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.44000 0.00000 705 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5532567 -3.5529727 -3.5438556 -3.5435770 -3.5417771 -3.5417122 -2.9729342 -2.9729213 -2.1770464 -2.1770421 -2.1768146 -2.1767714 -2.1760544 -2.1760265 -2.1758254 -2.1757945 -2.1746763 -2.1746715 -0.3695224 -0.3643318 0.0081119 0.0087692 0.1773865 0.1774359 0.1859043 0.2065095 0.2178587 0.2222582 0.2225212 0.2382425 0.3025204 0.3221969 0.3258391 0.3327244 0.4034039 0.4038178 0.6462507 0.6556377 0.6981382 0.7021090 1.0664261 1.0706216 1.1542538 1.1764820 1.2017186 1.2289103 1.2332616 1.2625506 1.3336128 1.3474911 1.5127198 1.5532417 1.5987103 1.6049089 1.6186247 1.6188861 1.7542258 1.8002313 1.8180262 1.8372743 1.8522835 1.8899978 1.9412749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1033.723 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.870 332.692 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 0.44000 0.44000 0.06667 706 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532587 -3.5529731 -3.5438541 -3.5435771 -3.5417764 -3.5417116 -2.9729342 -2.9729213 -2.1770503 -2.1770450 -2.1768011 -2.1767827 -2.1760594 -2.1760394 -2.1758241 -2.1758130 -2.1746669 -2.1746540 -0.3694892 -0.3643715 0.0086576 0.0094168 0.1731338 0.1753015 0.1885445 0.2066421 0.2185785 0.2223953 0.2225731 0.2381279 0.3021410 0.3221956 0.3253069 0.3320213 0.4048802 0.4054014 0.6496812 0.6557053 0.6984158 0.7077948 1.0379356 1.0622592 1.1641098 1.1662305 1.1892078 1.2267441 1.2558976 1.2777650 1.3368439 1.3503695 1.5173325 1.5607534 1.5996088 1.6047786 1.6204892 1.6216568 1.7518899 1.7965625 1.8183254 1.8413178 1.8527087 1.8897291 1.9458171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 593 128 allocate hpanel 0.6 MB dimensions 593 128 allocate spanelus 0.6 MB dimensions 593 128 allocate slen 0.6 MB dimensions 593 128 allocate x2 0.6 MB dimensions 593 128 allocate legendre 7.5 MB dimensions 593 13 128 allocate al,bl (row) 0.2 MB dimensions 593 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 593 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2316.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1158.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 241.771 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.319 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 1.4 K= 0.44000 0.44000 0.13333 707 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532584 -3.5529725 -3.5438537 -3.5435765 -3.5417747 -3.5417115 -2.9729341 -2.9729213 -2.1770473 -2.1770289 -2.1767926 -2.1767717 -2.1760241 -2.1760129 -2.1758101 -2.1757941 -2.1746562 -2.1746401 -0.3693921 -0.3644864 0.0102469 0.0113038 0.1651111 0.1695367 0.1920721 0.2070445 0.2202627 0.2221139 0.2233419 0.2377956 0.3010918 0.3222027 0.3239198 0.3303321 0.4086871 0.4096786 0.6567818 0.6598876 0.7023067 0.7208111 0.9963450 1.0303076 1.1161916 1.1431168 1.2273749 1.2442921 1.2804984 1.3035245 1.3459591 1.3562026 1.5299866 1.5796821 1.6042002 1.6063736 1.6257899 1.6302336 1.7456102 1.7880027 1.8197796 1.8492577 1.8539868 1.8887354 1.9578593 1.9996996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3510.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1316.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 476.034 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.220 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.44000 0.20000 708 MATRIX SIZE 595 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532585 -3.5529731 -3.5438539 -3.5435767 -3.5417751 -3.5417114 -2.9729341 -2.9729213 -2.1770494 -2.1770376 -2.1767887 -2.1767758 -2.1760178 -2.1760160 -2.1758147 -2.1757945 -2.1746633 -2.1746501 -0.3692405 -0.3646652 0.0127215 0.0142477 0.1558843 0.1614737 0.1947823 0.2076881 0.2216755 0.2221985 0.2243078 0.2372861 0.2995747 0.3221247 0.3222066 0.3284147 0.4135167 0.4155020 0.6602855 0.6765630 0.7098685 0.7391147 0.9545412 0.9936901 1.0643518 1.1018563 1.2582142 1.2826501 1.2939732 1.3396524 1.3569062 1.3617683 1.5451884 1.5924807 1.6149213 1.6170312 1.6370129 1.6506061 1.7372735 1.7767139 1.8228540 1.8534419 1.8553633 1.8875100 1.9731684 1.9960932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 593 128 allocate hpanel 0.6 MB dimensions 593 128 allocate spanelus 0.6 MB dimensions 593 128 allocate slen 0.6 MB dimensions 593 128 allocate x2 0.6 MB dimensions 593 128 allocate legendre 7.5 MB dimensions 593 13 128 allocate al,bl (row) 0.2 MB dimensions 593 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 593 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6950.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1303.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 471.249 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.319 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.44000 0.26667 709 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532587 -3.5529734 -3.5438540 -3.5435765 -3.5417747 -3.5417114 -2.9729340 -2.9729213 -2.1770485 -2.1770379 -2.1767878 -2.1767768 -2.1760179 -2.1760126 -2.1758144 -2.1757763 -2.1746574 -2.1746473 -0.3690507 -0.3648862 0.0157928 0.0179189 0.1465304 0.1525031 0.1967351 0.2085191 0.2211630 0.2239291 0.2251929 0.2366925 0.2979273 0.3203412 0.3222191 0.3267995 0.4182085 0.4215968 0.6668744 0.6990673 0.7202779 0.7615412 0.9156933 0.9586251 1.0131516 1.0572111 1.2696572 1.3012573 1.3298969 1.3648714 1.3665226 1.3887043 1.5559007 1.5939913 1.6242915 1.6279683 1.6648378 1.6900188 1.7295641 1.7622173 1.8274273 1.8439806 1.8553071 1.8890449 1.9853056 1.9997919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3528.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1176.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 421.311 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.44000 0.33333 710 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532587 -3.5529735 -3.5438542 -3.5435767 -3.5417761 -3.5417129 -2.9729340 -2.9729214 -2.1770495 -2.1770364 -2.1767887 -2.1767721 -2.1760318 -2.1760185 -2.1758184 -2.1757955 -2.1746810 -2.1746613 -0.3688489 -0.3651183 0.0190121 0.0217930 0.1380762 0.1439622 0.1980959 0.2094048 0.2206651 0.2252565 0.2258281 0.2361231 0.2964537 0.3188428 0.3222090 0.3256424 0.4220386 0.4269047 0.6761003 0.7262078 0.7323836 0.7866375 0.8817732 0.9280617 0.9644064 1.0135329 1.2760131 1.3057321 1.3476755 1.3690175 1.4028690 1.4363624 1.5618432 1.5936256 1.6286568 1.6326655 1.7015162 1.7303287 1.7365859 1.7439816 1.8190374 1.8323516 1.8528424 1.8912504 1.9925123 1.9927557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1069.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.130 252.327 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.553 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.44000 0.44000 0.40000 711 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532588 -3.5529740 -3.5438540 -3.5435768 -3.5417776 -3.5417125 -2.9729339 -2.9729214 -2.1770522 -2.1770387 -2.1767887 -2.1767690 -2.1760379 -2.1760379 -2.1758075 -2.1758050 -2.1746995 -2.1746811 -0.3686721 -0.3653190 0.0217679 0.0251364 0.1315778 0.1371814 0.1989690 0.2101582 0.2202675 0.2261459 0.2261845 0.2356905 0.2953754 0.3177778 0.3222014 0.3249357 0.4246816 0.4307402 0.6860755 0.7441301 0.7554572 0.8114387 0.8552735 0.9055757 0.9207926 0.9740379 1.2798672 1.3085765 1.3483688 1.3706317 1.4507523 1.4793688 1.5652529 1.5935712 1.6304920 1.6305462 1.7097695 1.7228574 1.7665603 1.7681756 1.8012073 1.8356279 1.8478460 1.8890547 1.9817037 1.9910008 1.9940567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1069.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.390 84.109 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.553 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 3.6 K= 0.44000 0.44000 0.46667 712 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532588 -3.5529735 -3.5438541 -3.5435769 -3.5417775 -3.5417141 -2.9729339 -2.9729214 -2.1770452 -2.1770397 -2.1767815 -2.1767652 -2.1760374 -2.1760355 -2.1758079 -2.1758076 -2.1747044 -2.1746983 -0.3685659 -0.3654382 0.0233856 0.0271116 0.1280137 0.1333893 0.1994022 0.2106040 0.2200467 0.2263231 0.2265818 0.2354653 0.2948157 0.3172285 0.3222006 0.3245883 0.4260077 0.4327369 0.6931031 0.7519209 0.7793198 0.8290809 0.8394508 0.8897733 0.8962942 0.9455164 1.2817816 1.3100176 1.3475806 1.3710636 1.4859816 1.5060246 1.5669521 1.5943382 1.6227056 1.6310364 1.7088110 1.7103617 1.7510664 1.8073491 1.8230526 1.8385190 1.8424327 1.8780509 1.9724379 1.9761540 1.9999839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1212.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 454.515 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.48000 0.00000 713 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532423 -3.5531459 -3.5436893 -3.5435963 -3.5417555 -3.5417341 -2.9729288 -2.9729245 -2.1770422 -2.1770367 -2.1767884 -2.1767778 -2.1760654 -2.1760416 -2.1758224 -2.1758160 -2.1746725 -2.1746649 -0.3660965 -0.3643399 0.0060150 0.0062148 0.1778928 0.1779251 0.1946202 0.2020906 0.2173382 0.2195180 0.2296079 0.2352416 0.3060210 0.3139399 0.3249364 0.3280721 0.4032581 0.4033920 0.6460755 0.6494031 0.6949375 0.6961327 1.0722282 1.0739388 1.1671786 1.1778548 1.2118084 1.2284838 1.2366628 1.2494167 1.3485081 1.3505501 1.5435929 1.5593909 1.5941732 1.5953555 1.6106259 1.6110583 1.7729937 1.7916725 1.8310959 1.8449454 1.8533701 1.8608081 1.9737299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1119.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 234.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.344 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.5 K= 0.44000 0.48000 0.06667 714 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532406 -3.5531461 -3.5436890 -3.5435963 -3.5417547 -3.5417317 -2.9729288 -2.9729245 -2.1770433 -2.1770340 -2.1767902 -2.1767718 -2.1760441 -2.1760424 -2.1758184 -2.1758055 -2.1746648 -2.1746465 -0.3660877 -0.3643562 0.0066150 0.0068505 0.1749857 0.1755244 0.1958173 0.2025580 0.2179017 0.2199270 0.2294789 0.2351000 0.3055358 0.3134629 0.3247055 0.3276529 0.4047428 0.4049024 0.6490254 0.6511251 0.6965049 0.6996257 1.0503413 1.0590774 1.1641934 1.1652897 1.2089170 1.2253112 1.2606802 1.2704669 1.3522221 1.3549355 1.5479529 1.5649406 1.5940369 1.5956375 1.6117832 1.6140136 1.7712580 1.7900925 1.8298394 1.8486696 1.8529525 1.8627077 1.9742322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1764.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1114.257 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 252.034 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.6, HORB = 0.0, DIAG = 1.4 K= 0.44000 0.48000 0.13333 715 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532420 -3.5531457 -3.5436891 -3.5435963 -3.5417534 -3.5417323 -2.9729288 -2.9729245 -2.1770407 -2.1770332 -2.1767930 -2.1767686 -2.1760433 -2.1760258 -2.1758158 -2.1758088 -2.1746560 -2.1746459 -0.3660639 -0.3644042 0.0083611 0.0086973 0.1679748 0.1693109 0.1979801 0.2035655 0.2192643 0.2209491 0.2291091 0.2346978 0.3042030 0.3121334 0.3241961 0.3266640 0.4085708 0.4089094 0.6563321 0.6577288 0.7022936 0.7088557 1.0118539 1.0244206 1.1191376 1.1295166 1.2463673 1.2559012 1.2846733 1.2945513 1.3627355 1.3654560 1.5598547 1.5803543 1.5941706 1.5976958 1.6178166 1.6217189 1.7663108 1.7854903 1.8289604 1.8526142 1.8560324 1.8662137 1.9749003 1.9910732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 592 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 592 128 allocate hpanel 0.6 MB dimensions 592 128 allocate spanelus 0.6 MB dimensions 592 128 allocate slen 0.6 MB dimensions 592 128 allocate x2 0.6 MB dimensions 592 128 allocate legendre 7.5 MB dimensions 592 13 128 allocate al,bl (row) 0.2 MB dimensions 592 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 592 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6915.823 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1220.439 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 412.885 Mflops Seclr4(Backtransform (CPU)) : 0.010 560.742 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.48000 0.20000 716 MATRIX SIZE 592 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532419 -3.5531461 -3.5436890 -3.5435959 -3.5417534 -3.5417321 -2.9729288 -2.9729245 -2.1770392 -2.1770294 -2.1767903 -2.1767656 -2.1760239 -2.1760233 -2.1757983 -2.1757973 -2.1746504 -2.1746397 -0.3660252 -0.3644778 0.0110831 0.0115796 0.1590730 0.1608699 0.1999255 0.2046722 0.2208480 0.2222091 0.2285944 0.2340992 0.3023484 0.3102918 0.3237139 0.3256054 0.4135339 0.4142140 0.6650598 0.6716134 0.7124573 0.7233401 0.9713835 0.9861374 1.0690343 1.0833424 1.2789871 1.2920740 1.3063887 1.3261179 1.3750805 1.3770900 1.5728090 1.5909384 1.6018827 1.6032641 1.6347300 1.6397887 1.7590572 1.7783170 1.8291334 1.8505430 1.8624958 1.8701181 1.9739775 1.9801875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 590 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 590 128 allocate hpanel 0.6 MB dimensions 590 128 allocate spanelus 0.6 MB dimensions 590 128 allocate slen 0.6 MB dimensions 590 128 allocate x2 0.6 MB dimensions 590 128 allocate legendre 7.5 MB dimensions 590 13 128 allocate al,bl (row) 0.2 MB dimensions 590 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 590 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2281.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1283.619 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 547.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 556.960 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.48000 0.26667 717 MATRIX SIZE 590 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532419 -3.5531463 -3.5436890 -3.5435959 -3.5417533 -3.5417320 -2.9729287 -2.9729245 -2.1770402 -2.1770285 -2.1767882 -2.1767618 -2.1760223 -2.1760064 -2.1758066 -2.1757874 -2.1746452 -2.1746384 -0.3659757 -0.3645679 0.0144674 0.0151684 0.1496788 0.1516479 0.2014774 0.2057467 0.2221899 0.2233634 0.2280745 0.2334115 0.3004022 0.3083705 0.3233592 0.3247499 0.4184373 0.4195891 0.6769619 0.6894028 0.7270977 0.7425527 0.9329948 0.9493548 1.0193876 1.0361933 1.2911945 1.3028943 1.3520955 1.3674176 1.3856499 1.3913597 1.5799697 1.5908613 1.6092737 1.6119866 1.6687179 1.6764637 1.7507964 1.7687238 1.8269697 1.8393104 1.8670407 1.8749312 1.9699516 1.9743469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 593 128 allocate hpanel 0.6 MB dimensions 593 128 allocate spanelus 0.6 MB dimensions 593 128 allocate slen 0.6 MB dimensions 593 128 allocate x2 0.6 MB dimensions 593 128 allocate legendre 7.5 MB dimensions 593 13 128 allocate al,bl (row) 0.2 MB dimensions 593 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 593 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6950.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1226.634 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 248.247 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.319 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.3 K= 0.44000 0.48000 0.33333 718 MATRIX SIZE 593 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532422 -3.5531466 -3.5436896 -3.5435959 -3.5417538 -3.5417331 -2.9729287 -2.9729245 -2.1770424 -2.1770324 -2.1767868 -2.1767639 -2.1760360 -2.1760142 -2.1757937 -2.1757918 -2.1746662 -2.1746521 -0.3659217 -0.3646613 0.0180240 0.0189482 0.1410039 0.1429675 0.2026670 0.2067155 0.2230423 0.2242162 0.2277076 0.2327650 0.2987197 0.3067172 0.3231333 0.3241671 0.4224939 0.4241361 0.6909905 0.7086677 0.7464273 0.7654929 0.8987948 0.9164120 0.9726256 0.9912497 1.2968842 1.3074142 1.3762987 1.3843376 1.4170684 1.4293468 1.5835541 1.5897793 1.6127528 1.6175048 1.7134584 1.7220015 1.7442956 1.7563380 1.8160547 1.8187854 1.8690101 1.8797696 1.9680121 1.9731164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.5 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1125.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 419.308 Mflops Seclr4(Backtransform (CPU)) : 0.010 590.047 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.6, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.48000 0.40000 719 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532423 -3.5531467 -3.5436898 -3.5435962 -3.5417561 -3.5417348 -2.9729287 -2.9729245 -2.1770421 -2.1770344 -2.1767829 -2.1767630 -2.1760491 -2.1760417 -2.1758076 -2.1758055 -2.1747012 -2.1746947 -0.3658733 -0.3647412 0.0210782 0.0222022 0.1342487 0.1361278 0.2034974 0.2074756 0.2234072 0.2247192 0.2275706 0.2322805 0.2975182 0.3055397 0.3229916 0.3238026 0.4253114 0.4273429 0.7048416 0.7258549 0.7693922 0.7898356 0.8711995 0.8896008 0.9321932 0.9516601 1.3000449 1.3099824 1.3795023 1.3877887 1.4626598 1.4730713 1.5852801 1.5883999 1.6131568 1.6210156 1.7294307 1.7339718 1.7645510 1.7747265 1.7913012 1.8088737 1.8671136 1.8814259 1.9684770 1.9744534 1.9969718 1.9985024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1188.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 459.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 590.047 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.48000 0.46667 720 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532425 -3.5531465 -3.5436902 -3.5435962 -3.5417561 -3.5417349 -2.9729287 -2.9729245 -2.1770400 -2.1770370 -2.1767821 -2.1767673 -2.1760412 -2.1760412 -2.1758091 -2.1758090 -2.1747024 -2.1746992 -0.3658434 -0.3647878 0.0228753 0.0241210 0.1305143 0.1323209 0.2039330 0.2079019 0.2234885 0.2249355 0.2275661 0.2320326 0.2969001 0.3049302 0.3229307 0.3236351 0.4267419 0.4289886 0.7142362 0.7365944 0.7892793 0.8090542 0.8541193 0.8724503 0.9062924 0.9244123 1.3015278 1.3112055 1.3799361 1.3887455 1.4951410 1.5021621 1.5849362 1.5872661 1.6115412 1.6229056 1.7199942 1.7215301 1.7646285 1.7963198 1.8104395 1.8201555 1.8601351 1.8748689 1.9620687 1.9737422 1.9894476 1.9975795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1200.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.840 342.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 2.8, HORB = 0.0, DIAG = 1.1 K= 0.48000 0.48000 0.00000 721 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5532873 -3.5532575 -3.5435844 -3.5435535 -3.5417480 -3.5417395 -2.9729263 -2.9729249 -2.1770378 -2.1770364 -2.1767812 -2.1767736 -2.1760720 -2.1760614 -2.1758189 -2.1757994 -2.1746647 -2.1746618 -0.3637829 -0.3631886 0.0038123 0.0038740 0.1783033 0.1783284 0.2010200 0.2043883 0.2144871 0.2160431 0.2334664 0.2356335 0.3057326 0.3090168 0.3227061 0.3241451 0.4029893 0.4030239 0.6433593 0.6445335 0.6912175 0.6915842 1.0765476 1.0772112 1.1852987 1.1978013 1.2038385 1.2207654 1.2370894 1.2434591 1.3603246 1.3604415 1.5632426 1.5685395 1.5942982 1.5949372 1.5977233 1.5978061 1.8020021 1.8098033 1.8307800 1.8333818 1.8425922 1.8546954 1.9953248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1336.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 459.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.06667 722 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532894 -3.5532573 -3.5435844 -3.5435535 -3.5417458 -3.5417390 -2.9729263 -2.9729249 -2.1770380 -2.1770374 -2.1767816 -2.1767807 -2.1760656 -2.1760628 -2.1758187 -2.1758164 -2.1746470 -2.1746458 -0.3637847 -0.3631986 0.0044475 0.0045203 0.1758490 0.1759850 0.2015082 0.2045322 0.2153011 0.2166643 0.2332963 0.2354671 0.3049800 0.3082081 0.3227068 0.3240154 0.4044223 0.4044778 0.6467010 0.6474391 0.6927686 0.6937982 1.0586759 1.0618624 1.1642209 1.1645515 1.2218000 1.2292558 1.2635863 1.2685880 1.3636358 1.3637005 1.5673694 1.5727910 1.5932293 1.5966035 1.5973557 1.6001440 1.8002342 1.8076913 1.8332336 1.8359213 1.8435001 1.8545725 1.9926062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1323.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 448.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.346 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.13333 723 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532897 -3.5532572 -3.5435845 -3.5435535 -3.5417462 -3.5417392 -2.9729263 -2.9729249 -2.1770381 -2.1770275 -2.1767819 -2.1767708 -2.1760586 -2.1760351 -2.1758197 -2.1758157 -2.1746474 -2.1746464 -0.3637897 -0.3632280 0.0062968 0.0064034 0.1694126 0.1698137 0.2025401 0.2049390 0.2171700 0.2181664 0.2328087 0.2349937 0.3030050 0.3061251 0.3227078 0.3237275 0.4081584 0.4082796 0.6560145 0.6566638 0.6977202 0.7001066 1.0232833 1.0282621 1.1138005 1.1181038 1.2626755 1.2678609 1.2919487 1.2968155 1.3732059 1.3734471 1.5785094 1.5827526 1.5920968 1.5985887 1.6032374 1.6068345 1.7958852 1.8030514 1.8377538 1.8424436 1.8457389 1.8539946 1.9831156 1.9904647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 591 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 591 128 allocate hpanel 0.6 MB dimensions 591 128 allocate spanelus 0.6 MB dimensions 591 128 allocate slen 0.6 MB dimensions 591 128 allocate x2 0.6 MB dimensions 591 128 allocate legendre 7.5 MB dimensions 591 13 128 allocate al,bl (row) 0.2 MB dimensions 591 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 591 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1720.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1032.125 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 227.466 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.850 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.5 K= 0.48000 0.48000 0.20000 724 MATRIX SIZE 591 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532893 -3.5532572 -3.5435841 -3.5435536 -3.5417461 -3.5417388 -2.9729263 -2.9729249 -2.1770286 -2.1770267 -2.1767712 -2.1767649 -2.1760219 -2.1760184 -2.1758166 -2.1757953 -2.1746449 -2.1746315 -0.3637956 -0.3632719 0.0091806 0.0093431 0.1607464 0.1613203 0.2036376 0.2055702 0.2192361 0.2199326 0.2320776 0.2342719 0.3004443 0.3034973 0.3227074 0.3234540 0.4130087 0.4132404 0.6697353 0.6729815 0.7058488 0.7105420 0.9846903 0.9909829 1.0615615 1.0677406 1.2993364 1.3086361 1.3156506 1.3274903 1.3861043 1.3863798 1.5867723 1.5889858 1.5917188 1.6011036 1.6269153 1.6270413 1.7903795 1.7975377 1.8382784 1.8443660 1.8508162 1.8566008 1.9684837 1.9697599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 584 allocate HS 2.6 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 584 128 allocate hpanel 0.6 MB dimensions 584 128 allocate spanelus 0.6 MB dimensions 584 128 allocate slen 0.6 MB dimensions 584 128 allocate x2 0.6 MB dimensions 584 128 allocate legendre 7.4 MB dimensions 584 13 128 allocate al,bl (row) 0.2 MB dimensions 584 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 584 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6639.223 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1327.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 414.951 Mflops Seclr4(Backtransform (CPU)) : 0.010 545.690 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.26667 725 MATRIX SIZE 584 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532889 -3.5532575 -3.5435839 -3.5435530 -3.5417456 -3.5417384 -2.9729263 -2.9729248 -2.1770254 -2.1770183 -2.1767630 -2.1767537 -2.1760180 -2.1759959 -2.1757779 -2.1757760 -2.1746333 -2.1746308 -0.3638001 -0.3633242 0.0127714 0.0130041 0.1513307 0.1519777 0.2046748 0.2063370 0.2210208 0.2215167 0.2312088 0.2334061 0.2979341 0.3009660 0.3227294 0.3232491 0.4178017 0.4181903 0.6873682 0.6950584 0.7166184 0.7253100 0.9475865 0.9552150 1.0101609 1.0179594 1.3121156 1.3172446 1.3679460 1.3757362 1.3967046 1.3976888 1.5858306 1.5914646 1.5942175 1.6040924 1.6644200 1.6667657 1.7846820 1.7909787 1.8299453 1.8322822 1.8588017 1.8651129 1.9524294 1.9534692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 586 allocate HS 2.6 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 586 128 allocate hpanel 0.6 MB dimensions 586 128 allocate spanelus 0.6 MB dimensions 586 128 allocate slen 0.6 MB dimensions 586 128 allocate x2 0.6 MB dimensions 586 128 allocate legendre 7.4 MB dimensions 586 13 128 allocate al,bl (row) 0.2 MB dimensions 586 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 586 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3353.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1257.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 425.884 Mflops Seclr4(Backtransform (CPU)) : 0.020 274.717 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.33333 726 MATRIX SIZE 586 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532896 -3.5532576 -3.5435840 -3.5435531 -3.5417457 -3.5417386 -2.9729262 -2.9729248 -2.1770240 -2.1770236 -2.1767570 -2.1767569 -2.1760112 -2.1760109 -2.1757970 -2.1757970 -2.1746512 -2.1746509 -0.3638030 -0.3633770 0.0165495 0.0168576 0.1425010 0.1431556 0.2055871 0.2071230 0.2223626 0.2227291 0.2303425 0.2325360 0.2958806 0.2989055 0.3227259 0.3231024 0.4217587 0.4223144 0.7065616 0.7217121 0.7290147 0.7446303 0.9141623 0.9235103 0.9614311 0.9711358 1.3175261 1.3218492 1.4008410 1.4047854 1.4221893 1.4266197 1.5840703 1.5904618 1.5974177 1.6068969 1.7121359 1.7150923 1.7795489 1.7805311 1.8066673 1.8169104 1.8639160 1.8735616 1.9397515 1.9413208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 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) 58 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6986.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1232.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.930 300.480 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.269 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.48000 0.48000 0.40000 727 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532897 -3.5532577 -3.5435843 -3.5435534 -3.5417487 -3.5417415 -2.9729263 -2.9729248 -2.1770275 -2.1770272 -2.1767610 -2.1767609 -2.1760462 -2.1760459 -2.1758066 -2.1758065 -2.1746932 -2.1746928 -0.3638032 -0.3634208 0.0197988 0.0201754 0.1355627 0.1361932 0.2062934 0.2077792 0.2232283 0.2235123 0.2296350 0.2318241 0.2944626 0.2974887 0.3227104 0.3230024 0.4244962 0.4251788 0.7238080 0.7410519 0.7503590 0.7674495 0.8864786 0.8985411 0.9181047 0.9305626 1.3203442 1.3243783 1.4043949 1.4084135 1.4683330 1.4720995 1.5822007 1.5884684 1.5996340 1.6090688 1.7602577 1.7620952 1.7646632 1.7759154 1.7778582 1.8053185 1.8640569 1.8773173 1.9310188 1.9332444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 4.5 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.7 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 58 Time for los (hamilt) : 0.1 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2328.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1103.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.950 294.154 Mflops Seclr4(Backtransform (CPU)) : 0.010 564.538 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.6, HORB = 0.0, DIAG = 1.2 K= 0.48000 0.48000 0.46667 728 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532898 -3.5532578 -3.5435844 -3.5435535 -3.5417487 -3.5417416 -2.9729262 -2.9729248 -2.1770285 -2.1770282 -2.1767619 -2.1767618 -2.1760457 -2.1760453 -2.1758101 -2.1758101 -2.1746946 -2.1746941 -0.3638020 -0.3634457 0.0217137 0.0221324 0.1317077 0.1323152 0.2066852 0.2081562 0.2236608 0.2239001 0.2292344 0.2314229 0.2937478 0.2967744 0.3227085 0.3229613 0.4258892 0.4266403 0.7346480 0.7491051 0.7734682 0.7872029 0.8681157 0.8842736 0.8876854 0.9039028 1.3216156 1.3255367 1.4055429 1.4098597 1.4994599 1.5017822 1.5805723 1.5859141 1.6008246 1.6102586 1.7427220 1.7522468 1.7732303 1.7998819 1.8033074 1.8072919 1.8585044 1.8725106 1.9257035 1.9278809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 728 ===> TOTAL CPU TIME: 3.1 (INIT = 0.1 + K-POINTS = 3.0) > SUM OF WALL CLOCK TIMES: 0.7 (INIT = 0.4 + K-POINTS = 0.3) Maximum WALL clock time: 215.097267866135 Maximum CPU time: 1946.81000000000